Display control method, information processing method, display control system, and display control program

Abstract

A display control method executed by a computer includes a step (S13) for displaying, on a first screen, a first film model image showing a first film model obtained by making a material enter from a vacuum region part to an atomic collector part in a slab model including the atom collector part and the vacuum region part, and a first characteristic image showing characteristics of the first film model.

Description

Display control method, information processing method, display control system, and display control program

[0001] The present disclosure relates to a technique for generating a model including a film formed by injecting a material into a slab model.

[0002] Patent Document 1 discloses a film formation simulation method using molecular dynamics (MD) to determine the film formation rate and film formation properties when incident active species of a thin film forming material supplied to a substrate surface form an amorphous silicon thin film.

[0003] In Non-Patent Document 1, aluminum hydride (AlH) is added to a germanium (Ge) slab model that simulates a substrate. ３ ) molecule and oxygen (O ２ ) molecules were injected and molecular dynamics calculations were performed. ２ O ３ ) is disclosed.

[0004] Japanese Patent Application Publication No. 9-279340

[0005] Chemical Vapor Deposition, [Retrieved January 5, 2024], Internet, <URL:https: / / www.scm.com / doc / Tutorials / MolecularDynamicsAndMonteCarlo / MoleculeGunSimulationCVD.html#moleculegunsimulationcvd>

[0006] The present disclosure provides a display control method and the like that makes it easy to generate a model with predetermined properties, including a film formed by injecting a material into a slab model.

[0007] A display control method according to one aspect of the present disclosure is a display control method executed by a computer, and includes displaying on a first screen a first film model image showing a first film model obtained by injecting material from a vacuum region portion into an atomic assembly portion in a slab model including the atomic assembly portion and the vacuum region portion, and a first characteristic image showing characteristics of the first film model.

[0008] According to the present disclosure, it is easy to generate models with predetermined properties, including films formed by injecting material into a slab model.

[0009] FIG. 1 is a block diagram illustrating an overall configuration including an information processing system according to an embodiment. FIG. 2 is a schematic diagram illustrating an example of generation of a first film model by the information processing system according to an embodiment. FIG. 3 is a schematic diagram illustrating an example of calculation of first characteristic information by the information processing system according to an embodiment. FIG. 4 is a schematic diagram illustrating an example of calculation of first characteristic information under each of a plurality of incidence conditions by the information processing system according to an embodiment. FIG. 5 is a flowchart illustrating an example of a basic operation of the information processing system according to an embodiment. FIG. 6 is a flowchart illustrating an example of a simulation by the information processing system according to an embodiment. FIG. 7 is a flowchart illustrating a first example of operation of the information processing system according to an embodiment. FIG. 8 is a flowchart illustrating a second example of operation of the information processing system according to an embodiment. FIG. 9 is a diagram illustrating an example of a first image displayed on a display unit according to an embodiment. FIG. 10 is a diagram illustrating an example of a second image displayed on a display unit according to an embodiment. FIG. 11 is a schematic diagram illustrating an example of a removal process by the information processing system according to an embodiment. FIG. 12 is a diagram illustrating an example of a third image displayed on a display unit according to an embodiment. FIG. 13 is a diagram illustrating another example of a third image displayed on a display unit according to an embodiment.

[0010] (Findings that led to the present disclosure) A thin film is a thin film on the surface of a substrate material, and is formed by depositing and laminating a material to be made into a thin film on a substrate. A thin film is also called a coating layer, and the process of creating a thin film is called film formation or thin film coating. Thin films are widely used in a wide variety of fields, including electronics, optics, electrochemistry, medicine, and the energy industry. For example, the production of devices such as integrated circuits, sensors, solar cells, liquid crystal displays, medical equipment, and lithium-ion batteries requires the creation of thin films with specific properties.

[0011] However, in order to create a thin film with the desired properties, repeated prototyping and trial and error are required, which is time-consuming and costly. In recent years, advances in computational science have led to advances in techniques for modeling materials at the atomic level to predict their properties, and these techniques are also being used to predict the properties of thin films. However, there are no modeling techniques or evaluation methods that can be applied to a wide range of thin film materials.

[0012] In Non-Patent Document 1, a germanium (Ge) slab model (more precisely, a germanium surface terminated with oxygen) simulating a substrate is coated with aluminum hydride (AlH ３ ) molecule and oxygen (O ２ ) molecules were injected and molecular dynamics calculations were performed. ２ O ３ ) film (more specifically, water (H ２ However, Non-Patent Document 1 does not disclose a method for evaluating the properties of the film, and therefore it is not possible to predict the properties of the film, and it is not possible to determine whether a film having the desired properties has been obtained.

[0013] Patent Document 1 discloses a film formation simulation method using molecular dynamics to determine the film formation rate and film formation properties when incident active species of a thin film forming material supplied to a substrate surface form an amorphous silicon thin film. Specifically, Patent Document 1 discloses a method in which molecules containing silicon (Si) and hydrogen (H) are incident on a substrate, molecular dynamics calculations are performed, and the amorphous silicon film formation is simulated to derive the film formation rate, film defect rate, hydrogen content, and hydrogen bonding type. However, although Patent Document 1 discloses a method for evaluating film properties, it is limited to a simple evaluation method such as counting the number and arrangement of atoms, making it difficult to evaluate relatively important film properties that can determine the performance of devices such as those mentioned in the above example.

[0014] In order to solve the above problem, a display control method according to a first aspect of the present disclosure is a display control method executed by a computer, and includes displaying on a first screen a first film model image showing a first film model obtained by injecting material from a vacuum region portion into an atomic assembly portion, and a first characteristic image showing characteristics of the first film model, in a slab model including an atomic assembly portion and a vacuum region portion.

[0015] This has the advantage that it is possible to grasp whether the generated film model has the properties desired by the user, and therefore it is easy to generate a model having predetermined properties (properties desired by the user), including a film formed by injecting material into a slab model. Note that injecting material into a slab model specifically means injecting material into the atomic aggregate portion from the vacuum region portion.

[0016] Furthermore, for example, in a display control method according to a second aspect of the present disclosure, in the first aspect, the display control method may further include acquiring second input information different from first input information used to generate the first film model image and the first characteristic image based on characteristics of the first film model, generating a second film model image representing a second film model obtained by injecting a material from the vacuum region into the atomic assembly portion and a second characteristic image representing characteristics of the second film model based on the second input information, and displaying the second film model image and the second characteristic image on a second screen according to a display form. The display form may be (a) a form in which the first screen and the second screen are displayed in comparison with each other, or (b) a form in which the first screen is switched to the second screen. The first input information and the second input information each include slab model information representing the slab model, material information representing a material incident from the vacuum region into the atomic assembly portion of the slab model, and condition information representing a condition for the material to be injected.

[0017] This has the advantage that it is easy to carry out trials until a membrane model having predetermined characteristics (characteristics desired by the user) is generated.

[0018] Also, for example, in a display control method relating to a third aspect of the present disclosure, in the first or second aspect, the first membrane model image may be a video or a plurality of images representing the formation process of the membrane included in the first membrane model, and the display of the first characteristic image may include a display of changes in the characteristics of the first membrane model according to the formation process of the membrane.

[0019] This has the advantage that the film formation process and the changes in properties that occur during this process can be easily and visually grasped.

[0020] Furthermore, an information processing method according to a fourth aspect of the present disclosure is an information processing method executed by a computer, which acquires first input information including slab model information indicating a slab model including an atomic aggregate portion and a vacuum region portion, material information indicating a material that is incident on the atomic aggregate portion of the slab model from the vacuum region portion, and condition information indicating conditions for the material to be incident, and performs a simulation using a molecular dynamics method based on the acquired first input information to generate first film model information indicating a first film model obtained by incident the material on the atomic aggregate portion of the slab model from the vacuum region portion, calculates first characteristic information indicating characteristics of the first film model based on the first film model information, and outputs the generated first film model information and the calculated first characteristic information.

[0021] As with the first aspect, this allows the user to determine whether the generated membrane model has the characteristics desired by the user, which has the advantage of making it easier to generate models with specified characteristics (characteristics desired by the user), including membranes formed by injecting material into a slab model.

[0022] Also, for example, in an information processing method relating to a fifth aspect of the present disclosure, second input information may be generated by changing at least one of the slab model information, the material information, and the condition information contained in the first input information based on the first characteristic information output in the fourth aspect.

[0023] This has the advantage that the second input information is generated based on the first characteristic information, and by using this second input information, the possibility of generating a membrane model having the characteristics desired by the user can be increased.

[0024] Furthermore, for example, in an information processing method according to a sixth aspect of the present disclosure, in the fifth aspect, a simulation using a molecular dynamics method is performed based on the generated second input information, thereby generating second film model information indicating a second film model obtained by injecting the material into the atomic aggregate portion of the slab model from the vacuum region portion, calculating second characteristic information indicating characteristics of the second film model based on the second film model information, and outputting the generated second film model information and the calculated second characteristic information.

[0025] This has the advantage that it is easy to carry out trials until a membrane model having predetermined characteristics (characteristics desired by the user) is generated.

[0026] Also, for example, in the information processing method according to the seventh aspect of the present disclosure, in any one of the fourth to sixth aspects, the first characteristic information may indicate at least one of the electrical characteristics, optical characteristics, mechanical characteristics, thermal characteristics, and magnetic characteristics of the first film model.

[0027] This has the advantage that it is easy to generate a model that has at least one predetermined characteristic (characteristic desired by the user) from among electrical characteristics, optical characteristics, mechanical characteristics, thermal characteristics, and magnetic characteristics.

[0028] Furthermore, for example, in the information processing method according to the eighth aspect of the present disclosure, in any one of the fourth to seventh aspects, the process of calculating the first characteristic information may calculate at least one characteristic of the first characteristic information by first-principles calculation using the first film model information.

[0029] This has the advantage that the characteristics of the model (first film model) can be easily calculated.

[0030] Furthermore, for example, in an information processing method according to a ninth aspect of the present disclosure, in any one of the fourth to eighth aspects, modification information that modifies at least a portion of the first input information may be further acquired, and the simulation using the molecular dynamics method may be performed based on the acquired modification information, thereby generating second film model information that indicates a second film model obtained by injecting the material into the atomic aggregate portion of the slab model from the vacuum region portion, calculating second characteristic information that indicates the characteristics of the second film model based on the second film model information, and outputting the generated second film model information and the calculated second characteristic information.

[0031] This has the advantage that it is easy to carry out trials until a membrane model having predetermined characteristics (characteristics desired by the user) is generated.

[0032] Furthermore, for example, in an information processing method according to a tenth aspect of the present disclosure, in the ninth aspect, characteristic information indicating desired characteristics of the first membrane model may be acquired, the characteristic information may be compared with the first characteristic information, and if the first characteristic information does not satisfy the characteristic information, a process of further acquiring the change information, a process of generating the second membrane model information, a process of calculating the second characteristic information, and a process of outputting the second membrane model information and the second characteristic information may be executed.

[0033] This has the advantage that trials can be automated until a membrane model having predetermined characteristics (characteristics desired by the user) is generated.

[0034] Furthermore, for example, in the information processing method according to the eleventh aspect of the present disclosure, in the ninth or tenth aspect, a process may be executed to acquire characteristic information indicating desired characteristics of the first membrane model, compare the characteristic information with the first characteristic information, and if the first characteristic information satisfies the characteristic information, output the first characteristic information that satisfies the characteristic information, the first membrane model information corresponding to the first characteristic information, and the first input information used to generate the first membrane model information.

[0035] This has the advantage that it is possible to easily grasp the first membrane model having predetermined characteristics (characteristics desired by the user) and the first input information for generating the first membrane model.

[0036] Furthermore, for example, in the information processing method according to the twelfth aspect of the present disclosure, in any one of the fourth to eleventh aspects, the simulation may involve using the slab model as an initial structure and performing a process of injecting the material into the slab model in accordance with the condition information until a predetermined condition is satisfied.

[0037] This has the advantage that it is easy to generate a model that includes a film formed by injecting a material into a slab model.

[0038] Furthermore, an information processing system according to a thirteenth aspect of the present disclosure includes an acquisition unit that acquires input information including slab model information indicating a slab model including an atomic aggregate portion and a vacuum region portion, material information indicating a material that is incident on the atomic aggregate portion of the slab model from the vacuum region portion, and condition information indicating conditions for the material to be incident; a processing unit that performs a simulation using a molecular dynamics method based on the input information acquired by the acquisition unit to generate first film model information indicating a first film model obtained by incidenting the material on the atomic aggregate portion of the slab model from the vacuum region portion, and calculates first characteristic information indicating characteristics of the first film model based on the generated first film model information; and an output unit that outputs the first film model information generated by the processing unit and the first characteristic information calculated by the processing unit.

[0039] This has the advantage that it is possible to determine whether the generated membrane model has the characteristics desired by the user, making it easier to generate models with specified characteristics (characteristics desired by the user), including membranes formed by injecting material into a slab model.

[0040] Furthermore, an information processing program according to a fourteenth aspect of the present disclosure causes a computer to execute the following steps: acquiring input information including slab model information indicating a slab model including an atomic aggregate portion and a vacuum region portion, material information indicating a material that is incident on the atomic aggregate portion of the slab model from the vacuum region portion, and condition information indicating conditions for the material to be incident; generating first film model information indicating a first film model obtained by injecting the material into the atomic aggregate portion of the slab model from the vacuum region portion by performing a simulation using a molecular dynamics method based on the acquired input information; calculating first characteristic information indicating characteristics of the first film model based on the generated first film model information; and outputting the generated first film model information and the calculated first characteristic information.

[0041] This has the advantage that it is possible to determine whether the generated membrane model has the characteristics desired by the user, making it easier to generate models with specified characteristics (characteristics desired by the user), including membranes formed by injecting material into a slab model.

[0042] In addition, a display control system according to a fifteenth aspect of the present disclosure includes a display control unit that displays, on a first screen, a first film model image showing a first film model obtained by injecting material from a vacuum region portion into an atomic assembly portion of a slab model including the atomic assembly portion and a vacuum region portion, and a first characteristic image showing characteristics of the first film model.

[0043] This has the advantage that it is possible to determine whether the generated membrane model has the characteristics desired by the user, making it easier to generate models with specified characteristics (characteristics desired by the user), including membranes formed by injecting material into a slab model.

[0044] In addition, a display control program according to a sixteenth aspect of the present disclosure causes a computer to execute a step of displaying on a first screen, in a slab model including an atomic aggregate portion and a vacuum region portion, a first film model image showing a first film model obtained by injecting material from the vacuum region portion into the atomic aggregate portion, and a first characteristic image showing characteristics of the first film model.

[0045] This has the advantage that it is possible to determine whether the generated membrane model has the characteristics desired by the user, making it easier to generate models with specified characteristics (characteristics desired by the user), including membranes formed by injecting material into a slab model.

[0046] Furthermore, the characteristic processes included in the information processing method of the present disclosure can be realized as a computer program that causes a computer to execute the processes. Needless to say, such a computer program can be distributed on a computer-readable non-transitory recording medium such as a CD-ROM or via a communication network such as the Internet. The same applies to the display control method of the present disclosure.

[0047] Hereinafter, the embodiments will be specifically described with reference to the drawings.

[0048] The embodiments described below are comprehensive or specific examples of the present disclosure. The numerical values, shapes, materials, components, component placement and connection configurations, steps, and step order shown in the following embodiments are merely examples and are not intended to limit the present disclosure. Furthermore, among the components in the following embodiments, components that are not described in the independent claims that represent the highest concepts are described as optional components. Furthermore, each figure is a schematic diagram and is not necessarily an exact illustration. Furthermore, the same components are designated by the same reference numerals in each figure.

[0049] Furthermore, the information processing system according to the embodiment of the present disclosure may be configured so that all components are included in one computer, or may be configured as a system in which multiple components are distributed across multiple computers.

[0050] (Embodiments) Hereinafter, an information processing system (information processing method or program) and a display control system (display control method or program) according to embodiments of the present disclosure will be described with reference to the drawings.

[0051] [1. Configuration] First, the configuration of the information processing system and the display control system used in the embodiment will be described.

[0052] 1 is a block diagram showing an overall configuration including an information processing system 100 according to an embodiment. The information processing system 100 is configured as a computer such as a personal computer or a server. That is, the information processing system 100 may be realized by cloud computing, for example. In the embodiment, the information processing system 100 will be described as being a stationary computer.

[0053] The information processing system 100 includes an acquisition unit 11, a processing unit 12, an output unit 13, and a storage unit 14. An input unit 2, a display control unit 30, and a display unit 3 are also connected to the information processing system 100. The input unit 2, the display control unit 30, and the display unit 3 are provided in an information terminal used by a user, such as a smartphone, a tablet terminal, or a personal computer. In the embodiment, the display control unit 30 and the display unit 3 are provided in the display control system 100A. The display control system 100A may further include at least one component of the information processing system 100.

[0054] The input unit 2 and the display control unit 30 may both be connected to the information processing system 100 via a LAN (Local Area Network) or the like, or may be connected to the information processing system 100 via a network such as the Internet.

[0055] The input unit 2 is an input interface that accepts user input and is configured, for example, with a keyboard, a touch sensor, a touchpad, or a mouse. The input unit 2 accepts input operations by the user and outputs a signal corresponding to the input operation to the information processing system 100. In the present disclosure, the display unit 3 and the input unit 2 are configured independently of each other, but they may be configured integrally, such as a touch panel. In the present disclosure, the information processing system 100 does not include a display control unit 30, a display unit 3, and an input unit 2, but these may be included. In other words, the information processing system 100 and the display control system 100A may be configured integrally.

[0056] The input unit 2 accepts input of substrate material information indicating the material of the substrate desired by the user. The substrate material information accepted by the input unit 2 may include, for example, the material name (including the compound name) of the substrate material, a composition formula indicating the composition of the substrate material, or the crystal structure of the substrate material. Other substrate material information accepted by the input unit 2 may include Miller indices of the substrate surface, the number of atomic layers when forming a slab model, the atomic layers exposed on the substrate surface, the substrate surface termination status, or the CIF (Crystallographic Information File) of the slab model. The "substrate surface termination status" indicates the type of atoms that make up the top surface layer of the substrate, their arrangement, whether or not impurities or defects are present, etc.

[0057] The input unit 2 also accepts input of incident material information indicating the incident material desired by the user to be incident on the substrate. The incident material information accepted by the input unit 2 may include, for example, information specifying the type of incident material. In other words, the type of incident material is the type of fragment. The type of fragment is, for example, an atom, a molecule, an ion, a part of a molecule, a part of an ion, or a part of a crystal. The incident material information accepted by the input unit 2 may be, for example, an XYZ format file of the incident material.

[0058] The input unit 2 also accepts input of condition information indicating the conditions for the incident material to be incident on the substrate, as desired by the user. The condition information accepted by the input unit 2 may include, for example, the initial position of the incident material, the initial speed of the incident material, and, if the incident material is a plurality of incident materials, the ratio of the plurality of incident materials, the order in which the plurality of incident materials are incident, or the interval at which the plurality of incident materials are incident. Here, the initial position of the incident material may include, for example, the distance from the surface of the substrate to the incident material, or the orientation of the incident material with respect to the surface of the substrate.

[0059] The input unit 2 also accepts input of calculation condition information indicating calculation conditions for a molecular dynamics calculation executed by the processing unit 12, which will be described later. The calculation condition information accepted by the input unit 2 may include, for example, temperature, pressure, duration of calculation, etc.

[0060] The display control unit 30 causes the display unit 3 to display images and the like based on information output from the output unit 13 of the information processing system 100 .

[0061] The display unit 3 displays images and the like under the control of the display control unit 30. The display unit 3 is, for example, a liquid crystal display, a plasma display, an organic EL (Electro-Luminescence) display, or the like, but is not limited to these.

[0062] The acquisition unit 11 acquires input information including slab model information indicating a slab model, material information indicating an incident material incident on the slab model (i.e., the above-mentioned incident material information), and condition information indicating an incidence condition of the incident material on the slab model. The acquisition unit 11 is an entity that executes the step of acquiring input information in the information processing method of the present disclosure.

[0063] Here, the slab model is a model obtained by cutting a bulk model filled with the material of the substrate along a horizontal plane, and includes the surface layer and vacuum layer of the substrate. Note that the cut surface of the bulk model does not have to be a horizontal plane, and the orientation of the cut surface does not matter. The surface layer of the substrate may be called an atomic aggregate portion, and the vacuum layer may be called a vacuum region portion. The vacuum layer is a layer where no atoms exist. The vacuum region portion is a region where no atoms exist. In other words, the slab model is a model that includes an atomic aggregate portion and a vacuum region portion. Furthermore, the material information indicates the material that is incident from the vacuum region portion onto the atomic aggregate portion of the slab model, and the condition information indicates the conditions for the incidence of that material.

[0064] In an embodiment, the acquisition unit 11 acquires slab model information based on substrate material information received by the input unit 2. Here, if the crystal structure of the substrate material is input to the input unit 2, the acquisition unit 11 acquires slab model information using the crystal structure of the input substrate material as a slab model. On the other hand, if the crystal structure of the substrate material is not input to the input unit 2, the acquisition unit 11 may acquire the slab model information by, for example, acquiring a slab model corresponding to the material name (or composition formula) of the substrate material from an external database. Alternatively, the acquisition unit 11 may acquire the slab model information by, for example, inputting the material name (or composition formula) of the substrate material into a prediction system capable of predicting a structural model and acquiring the slab model predicted by the prediction system. Also, in an embodiment, the acquisition unit 11 acquires the material information received by the input unit 2 and condition information received by the input unit 2.

[0065] The acquisition unit 11 also acquires, as input information, calculation condition information indicating calculation conditions for a simulation using the molecular dynamics method that is executed based on the input information. Here, the acquisition unit 11 acquires the calculation condition information received by the input unit 2.

[0066] The processing unit 12 generates first film model information indicating a first film model by performing a simulation using a molecular dynamics method based on the input information acquired by the acquisition unit 11. The processing unit 12 is the entity that executes the step of generating first film model information in the information processing method of the present disclosure. Here, the first film model is a model including a film formed by injecting an incident material into an atomic aggregate portion of a slab model from a vacuum region portion. More specifically, the first film model is a slab model including a film formed on the surface of a substrate by injecting an incident material onto the surface of the substrate. Details of the process of generating the first film model executed by the processing unit 12 will be described later.

[0067] Furthermore, the processing unit 12 calculates first characteristic information indicating the characteristics of the first film model based on the generated first film model information. The processing unit 12 is the entity that executes the step of calculating the first characteristic information in the information processing method of the present disclosure. Here, the first characteristic information may include feature quantities for the film possessed by the first film model, information for evaluating the characteristics of the film, etc. In the embodiment, the first characteristic information indicates at least one of the electrical characteristics, optical characteristics, mechanical characteristics, thermal characteristics, and magnetic characteristics of the first film model. Details of the process of calculating the first characteristic information executed by the processing unit 12 will be described later.

[0068] If the calculated characteristics of the first membrane model do not satisfy the characteristics desired by the user, the processing unit 12 may change at least a part of the input information and then repeatedly execute the above simulation, etc. Details of the processing executed by the processing unit 12 will be described later.

[0069] The output unit 13 outputs images, etc. to the display control unit 30, thereby displaying the images, etc. on the display unit 3. The output unit 13 also outputs the first film model information generated by the processing unit 12 and the calculated first characteristic information. The output unit 13 is the entity that executes the step of outputting the first film model information and the first characteristic information in the information processing method and display control method disclosed herein. Specifically, the output unit 13 outputs the first film model information generated by the processing unit 12 and the calculated first characteristic information to the display control system 100A. As a result, the display control unit 30 of the display control system 100A displays an image indicating the first film model information and the first characteristic information on the display unit 3. That is, in a slab model including an atomic aggregate portion and a vacuum region portion, the display control unit 30 displays, on the first screen, a first film model image indicating a first film model obtained by injecting material from the vacuum region into the atomic aggregate portion, and a first characteristic image indicating the characteristics of the first film model. The first screen is a screen displayed on the display unit 3. The input information used to generate the first film model information is also referred to as “first input information.” The first film model may include a film formed by injecting a material from the vacuum region into the atomic assembly region.

[0070] The storage unit 14 is a recording medium for storing data (including programs) used in various processes that can be executed by the information processing system 100. The recording medium is, for example, a hard disk drive, a RAM (Random Access Memory), a ROM (Read Only Memory), or a semiconductor memory. Note that such a recording medium may be volatile or non-volatile.

[0071] 2. Processing Next, an example of processing executed by the information processing system 100 according to the embodiment will be described with reference to the drawings.

[0072] [2-1. Process for generating a first membrane model] First, an example of a process for generating a first membrane model will be described with reference to Fig. 2. Fig. 2 is a schematic diagram showing an example of generation of a first membrane model by the information processing system 100 according to the embodiment.

[0073] As shown in FIG. 2A, first, the input unit 2 receives input of substrate material information and incident material information. In the example shown in FIG. 2A, the input unit 2 receives structural information of a gold (Au) slab model as substrate material information. In the example shown in FIG. 2A, the input unit 2 receives structural information of tungsten (W) atoms and oxygen (O ２ ) molecular structural information is received by the input unit 2 as incident material information. Although not shown, the input unit 2 also receives information such as the ratio at which tungsten atoms and oxygen molecules are injected, the initial velocities of the tungsten atoms and oxygen molecules, the frequency at which tungsten atoms and oxygen molecules are injected, and the order in which tungsten atoms and oxygen molecules are injected as condition information.

[0074] Next, as shown in FIG. 2A, the acquisition unit 11 of the information processing system 100 acquires slab model information based on the substrate material information received by the input unit 2. In the example shown in FIG. 2A, the acquisition unit 11 acquires slab model information indicating a slab model consisting of 72 gold atoms with the (001) plane exposed. The processing unit 12 of the information processing system 100 then performs MD calculations (i.e., simulations using molecular dynamics) based on the acquired slab model information, incident material information, and condition information. Here, in the MD calculations, a canonical ensemble simulation is performed in which the amount of material (N), volume (V), and temperature (T) are conserved. In this simulation, the set temperature of the slab model is controlled to a constant value of 300 K, and the lattice constant is fixed. In the MD calculations, an isothermal constant-pressure ensemble simulation in which the amount of material (N), pressure (P), and temperature (T) are conserved may be performed, or a simulation in which the temperature and pressure are controlled to change over time may be performed.

[0075] First, the processing unit 12 performs 10,000 steps of MD calculations using only a slab model of the substrate material (here, gold) at 2 fs (femtoseconds) per step to confirm that the energy remains approximately constant. Then, the processing unit 12 performs a simulation in which incident materials, tungsten atoms and oxygen molecules, are incident on the gold slab model at a ratio of 2:3. Incident material here refers to adding fragments (here, tungsten atoms or oxygen molecules) moving at an initial velocity toward the vacuum layer side of the slab model while continuing the MD calculation. In the example shown in FIG. 2B, the processing unit 12 randomly injects two fragments, each containing one tungsten atom and one oxygen molecule, into the slab model 20 times. The interval at which the fragments are injected into the slab model is 10,000 steps. The time per step of the MD calculation, the interval between fragment injections, and the frequency of fragment injection may be set appropriately by the user.

[0076] As described above, in the simulation, the processing unit 12 executes a process of injecting incident material into the slab model according to the condition information, using the slab model as the initial structure, until a predetermined condition is satisfied. Here, the predetermined condition is the number of steps in the MD calculation. Specifically, the process of injecting the incident material into the slab model is a process of injecting the incident material into the atomic aggregate portion of the slab model from the vacuum region.

[0077] Next, when the MD calculation is completed, the processing unit 12 executes a structural relaxation calculation. Here, the structural relaxation calculation is a calculation for optimizing the coordinates (positions) of each atom in the model (here, the slab model after the MD calculation). Specifically, the structural relaxation calculation calculates the force acting on each atom in the model by first-principles calculation, and optimizes the coordinates of each atom so that the force acting on each atom is zero or below a threshold. Note that the user can appropriately set whether or not to execute the structural relaxation calculation.

[0078] 2C shows a first film model (here, a slab model after structural relaxation calculation). In the example shown in FIG. 2C, the processing unit 12 generates a slab model as the first film model, in which a film made of an incident material (here, tungsten atoms and oxygen molecules) is stacked on a substrate material (here, gold).

[0079] [2-2. Process for Calculating First Characteristic Information] Next, an example of a process for calculating first characteristic information indicating the characteristics of the first film model will be described with reference to FIG. 3. FIG. 3 is a schematic diagram showing an example of calculation of first characteristic information by the information processing system 100 according to the embodiment. FIG. 3(a) shows the first film model generated by the processing unit 12. In FIG. 3(a), the axis along the direction perpendicular to the bottom surface of the slab model is the c-axis. In the example shown in FIG. 3(a), the first film model is a slab model in which a film made of an incident material (here, tungsten atoms and oxygen molecules) is stacked on a substrate material (here, gold). In addition, in the example shown in FIG. 3(a), the composition of the film is W ４０ O ７０ is.

[0080] The processing unit 12 performs first-principles calculations to evaluate the characteristics of the first film model (particularly, the characteristics of the film possessed by the first film model) and calculates the electronic state of the first film model (specifically, the band structure in wavenumber space). Here, the processing unit 12 performs density functional theory (DFT) calculations employing a Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional using the generalized gradient approximation (GGA) as the first-principles calculation. Note that the processing unit 12 may calculate the characteristics of the first film model using a trained model that has been trained in advance by machine learning so as to use the first film model as input and output the characteristics of the first film model.

[0081] In addition, the processing unit 12 employs the effective screen medium method with vacuum layers at both ends to calculate the electronic density of states, performing only self-consistent field (SCF) calculations without structural relaxation calculations. The effective screen medium method is particularly effective when modeling interfaces or surfaces, and can provide users with deep insight into the electronic properties of two-phase interfaces such as those described in the embodiments. In addition, the processing unit 12 uses a 3 × 3 × 1 k-point mesh, including the Γ point, which is the origin of the Brillouin zone, to sample the Brillouin zone. Regarding the energy cutoff in the first-principles calculations, the wave function is set to 50 Ry (Rydberg) and the charge density is set to 475 Ry.

[0082] Figure 3(b) shows the local density of states (LDOS) of electrons in the first film model. The diagram in Figure 3(b) can be plotted by decomposing the calculated electronic state of the first film model from wavenumber space into the contribution of each point in real space. In Figure 3(b), the horizontal axis represents the coordinate in the c-axis direction, and the vertical axis represents the electron energy. In Figure 3(b), the shading represents the electron density of states; the closer to white the color, the higher the electron density of states, and the closer to black the color, the lower the electron density of states.

[0083] Here, the processing unit 12 calculates the local density of states of electrons of the first film model as shown in FIG. 3B and the Fermi energy E Ｆ and are calculated as first characteristic information. Then, the user can know the electrical characteristics (here, electrical conductivity) of the film of the first film model based on the local density of states of electrons and the Fermi energy of the first film model. In the example shown in FIG. 3B, the region with a positive coordinate in the c-axis direction corresponds to the film of the first film model. In this region, the electron density of states is greater than zero near the Fermi energy (see the dashed line). Therefore, the example shown in FIG. 3B indicates that conduction electrons can exist in the film of the first film model, i.e., electrons can easily move and the film is conductive.

[0084] As described above, knowing the electrical properties of the film possessed by the first film model can be useful in the development of devices such as those described below. For example, in smartphones or flexible displays, the conductivity of the thin film directly affects the touchscreen sensitivity or the display image quality, so predicting the conductivity of the thin film is extremely valuable. Furthermore, for example, in solar cells, the light absorption or charge transport properties of the thin film are important. Optimizing these properties through simulation can advance the development of highly efficient solar cells. Furthermore, for example, in batteries for electric vehicles, the electrical properties of the thin film used as the battery electrode material significantly affect the energy density, charge / discharge rate, and lifespan. Therefore, predicting the conductivity of the thin film is essential for the development of more efficient and longer-lasting batteries.

[0085] Here, we have described a method for evaluating the electrical conductivity of a film using the local density of states and Fermi energy of electrons derived from first-principles calculations among the electrical properties of the first film model. However, the electrical properties are not limited to the electrical conductivity of the film. For example, the processing unit 12 may calculate the carrier mobility and carrier concentration from the curvature (effective mass), scattering rate, temperature, and Fermi surface information of the band structure of the first film model, and calculate the electronic conductivity by multiplying the product of these values ​​by the elementary charge. Furthermore, for example, the processing unit 12 may calculate the ionic conductivity from the distance traveled by ions during MD calculations. Furthermore, for example, the processing unit 12 may calculate the dielectric constant or dielectric function by first-principles calculations of the energy and electronic state of the first film model in the presence of an external static or dynamic electric field.

[0086] As already mentioned, the first characteristic information indicates at least one of the electrical, optical, mechanical, thermal, and magnetic characteristics of the first film model, and the processing unit 12 can calculate the characteristics of the first film model other than the electrical characteristics based on the first film model information.

[0087] For example, it is possible to evaluate the optical characteristics of the first film model, which indicate whether or not light in a predetermined frequency range is absorbed, based on the band gap in the band structure of the first film model calculated by the processing unit 12. Furthermore, for example, the processing unit 12 can calculate the optical characteristics of the first film model, such as the refractive index, transparency, absorption coefficient, reflection coefficient, fluorescence, transfer absorption, bidirectional reflectance distribution function, or dispersion, by calculating the dielectric function described above.

[0088] As described above, knowing the optical properties of the film possessed by the first film model can be useful in the development of devices such as those described below. For example, in displays such as televisions, smartphones, tablets, or monitors, predicting the optical properties of thin films can help optimize important parameters such as color reproduction, brightness, or contrast ratio. In particular, accurate prediction of optical properties is essential for the development of high-quality OLED or LCD displays. Furthermore, for example, in solar cells, optimizing light absorption or reflectance is important, and prediction of the optical properties of thin films is necessary for these optimizations. Efficient light absorption and conversion enables the development of more efficient solar cells. Furthermore, in window glass and building materials, such as smart windows or energy-saving building materials, the optical properties of thin films can affect light transmittance, thermal insulation, reflectance, and the like. For example, the development of energy-efficient building materials or smart windows that change transparency depending on light intensity requires accurate prediction of the optical properties of thin films.

[0089] Furthermore, for example, the processing unit 12 can calculate mechanical properties of the first membrane model, such as Young's modulus, shear modulus, bulk modulus, or Poisson's ratio, based on the elasticity tensor of the material calculated by first-principles calculation, etc. The elasticity tensor can be derived from the correlation between stress and strain, which is obtained by calculating the stress when a minute strain is applied to the structure of the material.

[0090] As described above, knowing the mechanical properties of the film possessed by the first film model can be useful in the development of devices such as those described below. For example, flexible electronic devices, particularly devices such as wearable devices or flexible smartphones, require thin film materials that are flexible enough to withstand bending or folding while also possessing mechanical strength. Predicting the mechanical properties of thin films can be useful in optimizing the design and performance of such devices. Furthermore, for example, in automobiles (especially electric vehicles), the mechanical properties of thin film materials are important for reducing weight or improving battery performance. Predicting the mechanical properties of thin film materials used in car body parts or battery separators can contribute to the development of more efficient and safe vehicles. Furthermore, for example, in the aerospace industry, predicting the mechanical properties of thin film materials used as parts for satellites, spacecraft, or aircraft directly leads to the development of more durable and lightweight materials. This industry has a very large market size and is a field that is greatly influenced by technological advances.

[0091] Furthermore, for example, the processing unit 12 can calculate the thermal properties of the first film model, such as specific heat, thermal conductivity, thermal expansion coefficient, or thermal diffusivity, by calculating the dispersion relationship or phonon scattering of phonons (lattice vibrations) using first-principles calculations, etc.

[0092] As described above, knowing the thermal properties of the film possessed by the first film model can be useful in the development of devices such as those described below. For example, in semiconductor devices, thermal management of the semiconductor is directly linked to the performance and reliability of integrated circuits or microprocessors. Therefore, predicting thermal properties such as the thermal conductivity or thermal diffusivity of thin films can help optimize the thermal design of devices and prevent overheating. Furthermore, for example, in thermoelectric materials that generate electricity from heat, predicting the thermal conductivity of thin films directly contributes to improving thermoelectric conversion efficiency and can help promote the development of more efficient thermoelectric devices. Furthermore, for example, in energy-efficient building materials, predicting the thermal conductivity of thin films is crucial for the development of thin-film insulation materials or smart windows that control heat. This is expected to reduce energy consumption in buildings and create more comfortable living environments.

[0093] Furthermore, for example, the processing unit 12 can perform first-principles calculations depending on the electron spin (treating the up-spin state and the down-spin state of the electron separately), derive the up-spin electron density and the down-spin electron density, and calculate the magnetic properties indicating the magnetization of the material of the first film model by integrating the difference between these densities over the entire space (more precisely, by multiplying the integral value by the Bohr magneton).Furthermore, for example, the processing unit 12 can calculate the magnetization response of the material by calculating the magnetization of the material in the presence of an external magnetic field, and in this case, can also calculate magnetic properties such as magnetic permeability.

[0094] As described above, knowing the magnetic properties of the film possessed by the first film model can be useful in the development of devices such as those described below. For example, in hard disk drives (HDDs) and magnetic recording media, predicting the magnetic properties of thin films can be useful in the development of new materials and technologies to increase the magnetic recording density and improve data read / write speeds of hard disk drives and magnetic recording media used in high-capacity data centers. This is expected to enable the production of higher-performance and more efficient storage devices. Furthermore, for example, spintronics (electronics utilizing the spin of electrons) is an important technology in the development of non-volatile memory devices (e.g., MRAM (magnetoresistive random access memory)). In such technologies, accurately predicting the magnetic properties of thin films is expected to enable the design of faster, more energy-efficient, and higher-density memory devices. Furthermore, for example, in magnetic sensors, predicting the magnetic properties of thin films can contribute to the development of new materials that improve the sensitivity or accuracy of magnetic sensors used in a wide range of applications, such as automobiles, smartphones, and medical devices. This will enable the production of higher-performance magnetic sensors, which are expected to be used in a wide range of fields, such as improving automobile safety and the accuracy of medical diagnostics.

[0095] [2-3. Process for generating a first film model having desired characteristics] Next, an example of a process for generating a first film model having desired characteristics by calculating first characteristic information under each of a plurality of incidence conditions will be described with reference to Fig. 4. Fig. 4 is a schematic diagram showing an example of calculation of the first characteristic information under each of a plurality of incidence conditions by the information processing system 100 according to the embodiment.

[0096] In the above-mentioned [2-1. Process for generating a first film model], the processing unit 12 executes a simulation in which tungsten atoms and oxygen molecules are incident on a gold slab model at a ratio of 2:3. This ratio is determined based on the user's desired film being tungsten oxide (WO ３ ) and is determined according to the composition ratio of tungsten oxide.

[0097] 4A shows the results of a simulation in which tungsten atoms and oxygen molecules are incident on a gold slab model at a ratio of 2:3. The upper diagram shows the first film model generated by the processing unit 12, and the lower diagram shows the local density of states of electrons in the first film model. In the upper diagram of FIG. 4A, the first film model is represented with the c-axis aligned with the coordinates of the c-axis direction in the lower diagram. The same applies to the upper diagram of FIG. 4B and the upper diagram of FIG. 4C, which will be described later.

[0098] However, the composition of the film generated by the simulation was W as mentioned above. ４０ O ７０ The resulting film has a lower oxygen content than the tungsten oxide film desired by the user. Also, the tungsten oxide film desired by the user is not conductive, but the film generated by the simulation is conductive.

[0099] Therefore, the following describes the results of an attempt to generate a first film model having a film desired by the user (here, a non-conductive film made of tungsten and oxygen) by changing the incidence conditions, such as by changing the ratio of incident tungsten atoms to oxygen molecules, or by changing the incident oxygen from oxygen molecules to oxygen atoms.

[0100] 4B shows the results of a simulation in which the ratio of incident oxygen molecules is increased and tungsten atoms and oxygen molecules are incident on a gold slab model at a ratio of 2:12, where the upper diagram shows the first film model generated by the processing unit 12, and the lower diagram shows the local density of states of electrons in the first film model. As shown in the lower diagram of FIG. 4B, the electron energy level exists at the Fermi energy position (see the dashed line), so the film generated by the simulation remains conductive.

[0101] 4C shows the results of a simulation in which the incident oxygen was changed from oxygen molecules to oxygen atoms and tungsten atoms and oxygen atoms were incident on a gold slab model at a ratio of 1:36, where the upper diagram shows the first film model generated by the processing unit 12, and the lower diagram shows the local density of states of electrons in the first film model. As shown in the lower diagram of FIG. 4C, since there is no electron energy level at the Fermi energy position (see the dashed line), the film generated by the simulation does not have conductivity.

[0102] As described above, by repeating the simulation while changing the incident conditions, it is possible to attempt to generate a first film model having a film desired by the user. Note that the above process is not limited to the case where the film characteristics desired by the user are electrical characteristics, but can also be performed when the film characteristics desired by the user are optical characteristics, mechanical characteristics, thermal characteristics, or magnetic characteristics.

[0103] 3. Operation The operation of the information processing system 100 according to the embodiment (that is, the information processing method) will be described below.

[0104] [3-1. Example of Basic Operation] First, an example of basic operation of the information processing system 100 according to the embodiment will be described with reference to Fig. 5. Fig. 5 is a flowchart showing an example of basic operation of the information processing system 100 according to the embodiment.

[0105] (Step S10) The acquisition unit 11 acquires input information including slab model information, incident material information, and condition information. In the embodiment, the acquisition unit 11 acquires the slab model information based on the substrate material information received by the input unit 2. The acquisition unit 11 also acquires the incident material information received by the input unit 2 and the condition information received by the input unit 2.

[0106] (Step S11) The processing unit 12 generates first membrane model information by executing a simulation using a molecular dynamics method based on the input information acquired by the acquisition unit 11. In the embodiment, the processing unit 12 executes an MD calculation as the simulation, and executes a structural relaxation calculation on the slab model after the MD calculation, thereby generating the first membrane model information. Fig. 6 is a flowchart showing an example of a simulation performed by the information processing system 100 according to the embodiment.

[0107] (Step S110) The processing unit 12 performs MD calculations using the slab model as an initial structure. Here, the processing unit 12 performs MD calculations using only the slab model of the substrate material (i.e., the slab model indicated by the slab model information).

[0108] (Step S111) The processing unit 12 causes the incident material to be incident on the slab model in accordance with the condition information. Here, the processing unit 12 adds a fragment moving at an initial velocity to the vacuum layer side of the slab model while continuing the MD calculation.

[0109] (Step S112) If the predetermined condition is not satisfied (step S112: No), the processing unit 12 repeats step S111. On the other hand, if the predetermined condition is satisfied (step S112: Yes), the processing unit 12 ends the simulation. In the embodiment, the predetermined condition is the number of steps of the MD calculation.

[0110] 5 , the processing unit 12 calculates first characteristic information based on the generated first film model information. In the embodiment, the processing unit 12 performs a first-principles calculation to calculate, as the first characteristic information, the local density of states of electrons of the first film model and the Fermi energy obtained from the calculation of the electron density of states.

[0111] (Step S13) The output unit 13 outputs the first membrane model information generated by the processing unit 12 and the calculated first characteristic information. In the embodiment, the output unit 13 outputs the first membrane model information generated by the processing unit 12 and the calculated first characteristic information to the display control system 100A. As a result, the display control unit 30 of the display control system 100A displays an image indicating the first membrane model information and the first characteristic information on the display unit 3. That is, a first membrane model image indicating the first membrane model and a first characteristic image indicating the characteristics of the first membrane model are displayed on the first screen of the display unit 3.

[0112] In such an example of basic operation, in step S13, a first membrane model image showing the first membrane model information (i.e., the first membrane model) generated using the input information and a first characteristic image showing the characteristics of the first membrane model are displayed on the first screen of the display unit 3. This allows the first membrane model and its characteristics to be visually and easily grasped.

[0113] [3-2. First Operation Example] Next, a first operation example of the information processing system 100 according to the embodiment will be described with reference to Fig. 7. Fig. 7 is a flowchart showing the first operation example of the information processing system 100 according to the embodiment. Note that steps S10 to S13 shown in Fig. 7 are all the same as steps S10 to S13 in the basic operation example, and therefore will not be described here.

[0114] (Step S14) The user visually grasps the first membrane model information and the first characteristic information by looking at the image displayed on the display unit 3, and determines whether the characteristics of the first membrane model are the characteristics desired by the user. If the characteristics of the first membrane model do not satisfy the characteristics desired by the user (step S14: No), the user performs an input to change at least a part of the input information at the input unit 2. This causes the information processing system 100 to repeat steps S10 to S13 again. On the other hand, if the characteristics of the first membrane model satisfy the characteristics desired by the user (step S14: Yes), the processing by the information processing system 100 ends.

[0115] In this first operation example, in step S13, a membrane model image showing membrane model information (i.e., a membrane model) generated using the input information and a characteristic image showing the characteristics of the membrane model are displayed on the screen of the display unit 3. The membrane model image and the characteristic image are, for example, the images shown in (a), (b), or (c) of FIG. 4. Then, when No is determined in step S14, the input information is changed. As a result, in the next step S13, a membrane model image showing the membrane model generated using the changed input information and a characteristic image showing the characteristics of the membrane model are displayed on the screen of the display unit 3. Here, the input information before the change is also referred to as first input information, and the input information after the change is also referred to as second input information. The membrane model, membrane model image, characteristic image, and screen based on the first input information are also referred to as the first membrane model, first membrane model image, first characteristic image, and first screen, respectively. Similarly, the membrane model, membrane model image, characteristic image, and screen based on the second input information are also referred to as the second membrane model, second membrane model image, second characteristic image, and second screen, respectively.

[0116] Therefore, in the embodiment, in step S13, a first membrane model image showing the first membrane model and a first characteristic image showing the characteristics of the first membrane model are displayed on the first screen, thereby making it possible to visually grasp the first membrane model and its characteristics easily.

[0117] It can be said that the acquisition unit 11 acquires second input information, different from the first input information used to generate the first film model image and the first characteristic image, based on the characteristics of the first film model in step S10. As a result, in subsequent steps S11 and S12, the processing unit 12 generates, based on the second input information, a second film model image showing a second film model obtained by injecting material from the vacuum region into the atomic assembly region, and a second characteristic image showing the characteristics of the second film model. In step S13, the output unit 13 displays the second film model image and the second characteristic image on the second screen according to a display format. Here, the display format may be predetermined or may be determined in response to a user's input operation on the input unit 2. For example, the display format may be (a) a format in which the first screen and the second screen are displayed in comparison with each other, or (b) a format in which the first screen is switched to the second screen. In the display format (a), for example, the first screen and the second screen are displayed adjacent to each other. In the display mode (b), for example, the first screen and the second screen are switched in response to an input operation by the user to the input unit 2. This allows the user to visually and easily grasp how the membrane model and its characteristics change in response to changes in input information.

[0118] Furthermore, in step S14, the processing unit 12 generates second input information by changing at least one of the slab model information, material information, and condition information included in the first input information based on the first characteristic information output in step S13. As a result, in subsequent steps S11 and S12, the processing unit 12 performs a molecular dynamics simulation based on the generated second input information to generate second film model information indicating a second film model obtained by injecting material into the atomic aggregate portion of the slab model from the vacuum region, and calculates second characteristic information indicating the characteristics of the second film model based on the second film model information. Furthermore, the output unit 13 outputs the generated second film model information and the calculated second characteristic information. Since the second input information is generated based on the first characteristic information, using the second input information can increase the likelihood of generating a film model having the user's desired characteristics. Furthermore, it is easy to perform trials until a film model having predetermined characteristics (the user's desired characteristics) is generated.

[0119] [3-3. Second Operation Example] Next, a second operation example of the information processing system 100 according to the embodiment will be described with reference to Fig. 8. Fig. 8 is a flowchart showing the second operation example of the information processing system 100 according to the embodiment.

[0120] (Step S30) The acquisition unit 11 acquires target characteristic information indicating desired characteristics of the membrane model. Here, the desired characteristics of the membrane model are membrane characteristics that the membrane model has that are desired by the user. In the embodiment, the acquisition unit 11 acquires the target characteristic information received by the input unit 2.

[0121] (Step S31) The acquisition unit 11 acquires input information including slab model information, material information (i.e., the above-mentioned incident material information), and condition information. Step S31 is the same as step S10 in the basic operation example. Note that the acquisition unit 11 may acquire default input information prepared in advance in the information processing system 100, instead of the input information accepted by the input unit 2. Specifically, the acquisition unit 11 acquires the initial values ​​of each parameter included in the input information, thereby acquiring the input information including those initial values.

[0122] (Step S32) The processing unit 12 generates membrane model information and calculates characteristic information corresponding to the membrane model information by executing a simulation using a molecular dynamics method based on the input information acquired by the acquisition unit 11. Step S32 is the same as steps S11 and S12 in the basic operation example. Note that, if the above parameters are changed in step S36, the processing unit 12 generates membrane model information and calculates characteristic information corresponding to the membrane model information by executing a simulation using a molecular dynamics method based on the changed parameters.

[0123] (Step S32a) The processing unit 12 stores the membrane model information generated in step S32 and the calculated characteristic information in the storage unit 14, for example.

[0124] (Step S33) The processing unit 12 compares the target characteristic information acquired by the acquisition unit 11 with the characteristic information calculated by the processing unit 12. For example, the characteristic information is an evaluation function representing the density of states at the Fermi energy, and the target characteristic information is a threshold representing a value where the density of states is close to zero. In this case, the processing unit 12 determines that the characteristic information satisfies the target characteristic information if the evaluation function is smaller than the threshold, and that the characteristic information does not satisfy the target characteristic information if the evaluation function is equal to or greater than the threshold. Note that the evaluation function may refer to an evaluation value obtained by the evaluation function. If the calculated characteristic information satisfies the target characteristic information (Step S33: Yes), the output unit 13 executes the output process of Step S34. If the calculated characteristic information does not satisfy the target characteristic information (Step S33: No), the processing unit 12 executes the calculation continuation determination of Step S37.

[0125] (Step S34) The output unit 13 executes the above-mentioned output process. That is, the output unit 13 outputs the membrane model information corresponding to the characteristic information that satisfies the target characteristic information, which is generated by the processing unit 12, the calculated characteristic information, and the input information (specifically, each parameter of the input information) that was used to generate the membrane model information.

[0126] (Step S35) The processing unit 12 determines whether to perform a search using other input information (i.e., other conditions) different from the input information when the characteristic information satisfied the target characteristic information. Here, if the processing unit 12 performs a search using other input information (step S35: Yes), it performs the processing of step S36. On the other hand, if the processing unit 12 does not perform a search using other input information (step S35: No), the information processing system 100 ends the processing. Whether to perform a search using other input information can be set by the user as appropriate.

[0127] (Step S36) The acquisition unit 11 acquires change information for changing at least a portion of the input information (i.e., at least one of the multiple parameters included in the input information). In the embodiment, the acquisition unit 11 acquires change information received by the input unit 2. For example, the change information may include information for changing the incident material itself, as well as changes for increasing or decreasing the conditions of the incident material (e.g., the ratio of multiple incident materials). This changes at least one parameter included in the input information.

[0128] The method of change (selection of change information) may be determined using the series of generated membrane model information saved in step S32a, the calculated characteristic information of the membrane model information, and the input information used to generate the membrane model information. Alternatively, the evaluation function used in step S33 may be used to determine the method of change. Thereafter, the processing unit 12 executes the processes from step S32 onward. That is, the processing unit 12 executes the processes from step S32 onward using the input information changed by the change information. Note that the values ​​indicated by the N parameters included in the input information changed by the change information have been changed from the values ​​indicated by the N parameters included in the input information used in the most recent step S32. N is a number equal to or greater than 1.

[0129] Specifically, the acquisition unit 11 acquires the change information by executing an optimization algorithm of an objective function configured from the evaluation function and threshold value used in step S33. For example, the optimization algorithm may be a grid search, a random search, a Bayesian optimization, an evolutionary algorithm, or a simulated annealing.

[0130] For example, when grid search is adopted as the optimization algorithm, the acquisition unit 11 sets an order for all combinations of input information within any range, and acquires the input information next in order to the input information acquired in step S31 as change information.

[0131] Furthermore, for example, when a random search is employed as the optimization algorithm, the acquisition unit 11 acquires change information by randomly selecting input information from all combinations within an arbitrary range of input information using pseudo-random numbers.

[0132] Furthermore, for example, when Bayesian optimization is adopted as the optimization algorithm, the acquisition unit 11 selects input information to be updated and acquires change information by modeling the behavior of the objective function using a probabilistic model such as a Gaussian process.

[0133] Furthermore, for example, when an evolutionary algorithm is adopted as the optimization algorithm, the acquisition unit 11 searches for and improves solutions through a population based on the principle of natural selection, and further acquires change information by updating the input information through "crossover" and "mutation."

[0134] Furthermore, for example, when simulated annealing is adopted as the optimization algorithm, the acquisition unit 11 acquires change information by setting a "temperature" using an optimization method that mimics the cooling process and updating the input information based on that temperature.

[0135] (Step S37) If the characteristic information does not satisfy the target characteristic information (Step S33: No), the processing unit 12 executes the above-described calculation continuation determination. That is, the processing unit 12 determines whether or not the number of times step S36 has been executed has reached a predetermined number of times. Here, if the number of times execution has reached the predetermined number of times (Step S37: Yes), the information processing system 100 ends the processing without executing step S36. On the other hand, if the number of times execution has not reached the predetermined number of times (Step S37: No), the processing unit 12 executes the processing of step S36.

[0136] If there are multiple types of target characteristic information, the processing unit 12 compares the evaluation function with the threshold for each piece of target characteristic information (comparison between characteristic information and target characteristic information). The processing unit 12 may multiply multiple evaluation functions set for each type of target characteristic information by weighting coefficients and add them to form a single evaluation function, and then compare the evaluation function with the threshold. In this case, compared to when an evaluation function is set for each piece of target characteristic information, it is expected that the efficiency of optimization will be improved depending on the setting of the weighting coefficient when, for example, differentiating the evaluation function in an optimization algorithm used in the process of acquiring change information is performed.

[0137] In this second operation example, in step S34, a membrane model image showing membrane model information (i.e., a membrane model) generated using the input information and a characteristic image showing the characteristics of the membrane model are displayed on the screen of the display unit 3. The membrane model image and the characteristic image are, for example, the images shown in (a), (b), or (c) of FIG. 4. Then, the input information is changed in step S36. As a result, in the next step S34, a membrane model image showing the membrane model generated using the changed input information and a characteristic image showing the characteristics of the membrane model are displayed on the screen of the display unit 3. Here, the input information before the change is also referred to as first input information, and the input information after the change is also referred to as second input information. The membrane model, membrane model image, characteristic image, and screen based on the first input information are also referred to as the first membrane model, first membrane model image, first characteristic image, and first screen, respectively. Similarly, the membrane model, membrane model image, characteristic image, and screen based on the second input information are also referred to as the second membrane model, second membrane model image, second characteristic image, and second screen, respectively.

[0138] Therefore, in the embodiment, in step S34, a first membrane model image showing the first membrane model and a first characteristic image showing the characteristics of the first membrane model are displayed on the first screen, thereby making it possible to visually grasp the first membrane model and its characteristics easily.

[0139] It can be said that the acquisition unit 11 acquires second input information, different from the first input information used to generate the first film model image and the first characteristic image, based on the characteristics of the first film model in step S36. As a result, in the next step S32, the processing unit 12 generates, based on the second input information, a second film model image showing a second film model obtained by injecting material from the vacuum region into the atomic assembly region, and a second characteristic image showing the characteristics of the second film model. In response to the processing of step S33, the output unit 13 displays the second film model image and the second characteristic image on the second screen in a display format. Here, the display format may be predetermined or may be determined in response to a user's input operation on the input unit 2. For example, the display format may be (a) a format in which the first screen and the second screen are displayed in comparison with each other, or (b) a format in which the first screen is switched to the second screen. In the display format (a), for example, the first screen and the second screen are displayed adjacent to each other. In the display mode (b), for example, the first screen and the second screen are switched in response to an input operation by the user to the input unit 2. This allows the user to visually and easily grasp how the membrane model and its characteristics change in response to changes in input information.

[0140] It can also be said that in step S36, the processing unit 12 generates second input information by changing at least one of the slab model information, material information, and condition information included in the first input information based on the first characteristic information output in step S34. As a result, in the next step S32, the processing unit 12 performs a molecular dynamics simulation based on the generated second input information to generate second film model information indicating a second film model obtained by injecting material into the atomic aggregate portion of the slab model from the vacuum region, and calculates second characteristic information indicating the characteristics of the second film model based on the second film model information. Furthermore, the output unit 13 outputs the generated second film model information and the calculated second characteristic information in accordance with the processing of step S33. As a result, since the second input information is generated based on the first characteristic information, using the second input information can increase the possibility of generating a film model having the user's desired characteristics. Furthermore, it is easy to perform trials until a film model having predetermined characteristics (the user's desired characteristics) is generated.

[0141] In the second operation example, if step S33 returns Yes, step S34 is executed. That is, the processing unit 12 acquires characteristic information (i.e., target characteristic information) indicating the desired characteristics of the first membrane model and compares the characteristic information with the first characteristic information. If the first characteristic information satisfies the characteristic information, the output unit 13 executes a process of outputting the first characteristic information that satisfies the characteristic information, first membrane model information corresponding to the first characteristic information, and first input information used to generate the first membrane model information. This makes it possible to easily grasp a first membrane model having predetermined characteristics (characteristics desired by the user) and the first input information used to generate the first membrane model.

[0142] [4. Usage Examples] Below, usage examples of the information processing system 100 and the display control system 100A according to the embodiment will be described. FIG. 9 is a diagram showing an example of a first image displayed on the display unit 3 in the embodiment. The first image is an image that accepts input of input information. In the embodiment, the display control unit 30 causes the display unit 3 to display, as the first image, an image that accepts input of incident material incident on the slab model, as shown in (a) of FIG. Note that examples of the image that accepts input of slab model information as the first image and the image that accepts input of condition information will not be described here.

[0143] The image shown in (a) of Fig. 9 displays a check box B1 for selecting whether to specify an incident material and a check box B2 for selecting whether to specify a desired film composition. When the user selects the check box B1, the display control unit 30 causes the display unit 3 to display an image (not shown) that accepts input of the user's desired incident material. On the other hand, when the user selects the check box B2, the display control unit 30 causes the display unit 3 to display the image shown in (b) of Fig. 9.

[0144] The image shown in (b) of Figure 9 displays a text box T1 for the user to input the composition formula of the desired film, and an input area A1 for selecting a desired incident material from one or more candidate incident materials corresponding to the input composition formula of the film. The display control unit 30 displays the input area A1 on the display unit 3 when the composition formula of the film is input into the text box T1. In the example shown in (b) of Figure 9, the display control unit 30 displays tungsten atoms, oxygen molecules, etc., as one or more candidate incident materials together with their atomic or molecular structures in the input area A1 after the composition formula of tungsten oxide is input into the text box T1. Regardless of the input composition formula of the film, the display control unit 30 may further display one or more candidate gases, such as carrier gases, that are commonly used in film production in the input area A1.

[0145] The process of outputting one or more candidate incident materials according to the input composition formula of the film is executed, for example, by the processing unit 12 of the information processing system 100. This process can be executed, for example, by using a prediction model trained by machine learning so as to output one or more candidate incident materials according to the input composition formula of the film.

[0146] 10 is a diagram showing an example of a second image displayed on the display unit 3 in the embodiment. The second image is an image showing first film model information and first characteristic information. In the embodiment, the display control unit 30 causes the display unit 3 to display, as the second image, an image including a display area A2 displaying physical property values ​​related to the first film model indicated by the first characteristic information, a display area A3 displaying the local density of states of electrons of the first film model indicated by the first characteristic information, a display area A4 displaying the first film model indicated by the first film model information, and a display area A5 displaying a plurality of operation icons I1 to I6, as shown in FIG.

[0147] 10 , display area A2 displays the Fermi energy, the average film thickness of the film in the first film model, and the average composition of the film in the first film model as physical property values ​​related to the first film model. Display area A3 displays an image showing the local density of states of electrons in the first film model. Display area A4 displays a moving image showing the process of generating the first film model by irradiating a material onto a slab model of the substrate material through a simulation.

[0148] Display area A5 displays an icon I1 for stopping the MD calculation in the simulation, an icon I2 for starting or restarting the MD calculation, and an icon I3 for selecting the physical property values ​​of the first membrane model to be displayed in display area A2. For example, if the user sees that the simulation is being performed differently from what was expected by looking at the moving image shown in display area A4, the user can stop the MD calculation by selecting icon I1.

[0149] Also displayed in the display area A5 are an icon I4 for creating a file of the moving image displayed in the display area A4 and saving it in memory, an icon I5 for executing the removal process described below, and an icon I6 for resetting the simulation to its initial state. These icons I4 to I6 can be selected when, for example, the icon I1 is selected and the MD calculation is stopped.

[0150] If the processing power of the device executing the simulation is low, for example, only when icon I1 is selected and the MD calculation is stopped may display display areas A2 and A3 on the display unit 3. Alternatively, for example, display area A2 may be displayed on the display unit 3 in real time, and display area A3 may be displayed on the display unit 3 only when icon I1 is selected and the MD calculation is stopped.

[0151] Note that the video file generated by selecting icon I4 does not have to contain video showing the entire process of the simulation, but may contain, for example, a video in which one or more images on which removal processing has been performed have been appropriately thinned out.

[0152] Here, the image displayed in display area A4 can be considered to be the first membrane model image, and the image displayed in display area A3 can be considered to be the first characteristic image. Therefore, in this embodiment, as shown in the example of Figure 10, the first membrane model image is a moving image or a plurality of images showing the membrane formation process, and the display of the first characteristic image includes a display of the change in the characteristics of the first membrane model according to the membrane formation process. This allows the membrane formation process and the change in characteristics according to that process to be visually and easily grasped.

[0153] The removal process will now be described with reference to FIG. 11 . FIG. 11 is a schematic diagram illustrating an example of the removal process performed by the information processing system 100 according to the embodiment. The removal process is a process for removing fragments (hereinafter, such fragments will be referred to as "noise N1") that have separated from the formed film during simulation. For example, when noise N1 is displayed in the display area A4, icon I1 is selected to stop the MD calculation, and then icon I5 is selected. A frame specifying the area to be removed is then displayed in the display area A4. Move the frame so that noise N1 fits within the frame, and then select icon I5 again. This executes the removal process on the noise N1 within the frame. Then, by selecting icon I2, the MD calculation resumes with noise N1 removed.

[0154] Next, setting of the content of the removal process will be described. Fig. 12 is a diagram showing an example of a third image displayed on the display unit 3 in the embodiment. The third image is an image for setting the content of the removal process. In the embodiment, the content of the removal process is set before the simulation is executed.

[0155] 12A displays a check box B3 for selecting a method for removing noise N1 outside the box in the removal process, and a check box B4 for selecting a method for removing noise N1 that cannot bond with atoms in the substrate in the slab model. Check box B3 is selected, for example, when there is noise N1 in the incident material that does not bond to the substrate but protrudes from the substrate, and the removal process is performed to remove the noise N1. When the user selects check box B3, the display control unit 30 causes the display unit 3 to display an image (not shown) that accepts input for specifying the range of the box in the slab model.

[0156] On the other hand, check box B4 is selected when a removal process is to be performed to remove noise N1 that has not bonded to the substrate and remains in the vacuum layer. When the user selects check box B4, the display control unit 30 causes the display unit 3 to display the image shown in FIG. 12(b) and the image shown in FIG. 13 (described later). The image shown in FIG. 12(b) and the image shown in FIG. 13 may be displayed simultaneously on the display unit 3, or one of the images may be displayed on the display unit 3 in order. The user may also select both check boxes B3 and B4.

[0157] The image shown in Fig. 12(b) displays a check box B5 for selecting a method for determining whether or not to remove noise N1 for each step of the MD calculation entered in text box T2. The image shown in Fig. 12(b) also displays a check box B6 for selecting a method for determining whether or not to remove noise N1 when the energy fluctuation range falls within the numerical value (unit: "meV") entered in text box T4 between steps of the MD calculation entered in text box T3.

[0158] FIG. 13 is a diagram showing another example of the third image displayed on the display unit 3 in the embodiment. The image shown in (a) of FIG. 13 is an image for specifying a distance threshold for determining the presence or absence of a bond between two atoms included in the simulation region. Atomic species belonging to the simulation region are automatically entered in each of the text boxes T5 and T6, but the user may add other species. Note that labels assigned to atoms, such as "Bond 4," may also be entered in the text boxes T5 and T6. In this example, the phosphorus (P) atom number 10 of the substrate is entered in the text box T5. Furthermore, fragments may also be entered in the text boxes T5 and T6, such as "Bond 5." In this example, the carbon (C) atom number 2 of the fragment indicated by "f1" is entered in the text box T5, ​​and the oxygen (O) atom of the substrate indicated by "f0" is entered in the text box T6.

[0159] Additionally, for each bond, a threshold value for the bond distance between atoms to determine whether or not the bond exists is automatically entered in text box T7. The threshold value can be calculated from the structural information (CIF, etc.) of the material using, for example, the CrystalNN class of Pymatgen (see https: / / pymatgen.org / pymatgen.analysis.html). This default value can be rewritten by the user.

[0160] In this way, when a criterion for determining the presence or absence of a bond between any two atoms in a simulation region is given, it is possible to classify the atoms in the simulation region into one or more bond groups. This can be done by examining the presence or absence of a bond between all pairs of atoms and classifying two atoms with a bond into the same bond group. Note that a method for classifying into bond groups may also be employed, which uses a network analysis technique based on graph theory to examine the connectivity of a graph. Such network analysis may be performed using a software package called NetworkX (https: / / networkx.org). Note that the method for classifying into bond groups is not limited to these methods.

[0161] If there is only one bond group as a result of grouping, it is determined that there is no noise because all atoms are included in the film model including the substrate. If there are two or more bond groups, it is determined that the bond group including the atoms on the bottom surface of the substrate represents the film model, and the other bond groups are determined to be noise N1.

[0162] 13(b), a check box B7 is displayed which is selected when the user wants to determine noise N1 based on one or more arbitrary atoms in the substrate. When the user selects the check box B7, the display control unit 30 causes the display unit 3 to display an image for inputting one or more arbitrary atoms. In this case, the one or more atoms input by the user belong to a bond group representing a film model, and if there are other bond groups other than the bond group, the other bond groups are removed as noise N1.

[0163] [5. Advantages] As described above, the information processing system 100 (information processing method) according to the embodiment performs a simulation using a molecular dynamics method based on input information including slab model information, incident material information, and condition information, thereby generating a film model including a film formed by injecting a material into the slab model, calculating the characteristics of the film model, and outputting information indicating the film model and information indicating the characteristics. Therefore, the information processing system 100 according to the embodiment can determine whether the generated film model has the characteristics desired by the user, which has the advantage of making it easy to generate a model having predetermined characteristics (the characteristics desired by the user), including a film formed by injecting a material into the slab model.

[0164] (Modifications) The information processing system (information processing method) and the display control system (display control method) according to one or more aspects of the present disclosure have been described above based on the embodiments, but the present disclosure is not limited to the above embodiments. As long as the modifications do not deviate from the spirit of the present disclosure, various modifications that a person skilled in the art can conceive of to the above embodiments may also be included in the present disclosure.

[0165] In the above-described embodiments, each component may be configured with dedicated hardware, or may be realized by executing a software program suitable for each component. Each component may be realized by a program execution unit such as a CPU (Central Processing Unit) or a processor reading and executing a software program recorded on a recording medium such as a hard disk or semiconductor memory.

[0166] The following cases are also included in this disclosure:

[0167] (1) The at least one device is specifically a computer system comprising a microprocessor, a ROM (Read Only Memory), a RAM (Random Access Memory), a hard disk unit, a display unit, a keyboard, a mouse, etc. A computer program is stored in the RAM or hard disk unit. The at least one device achieves its function when the microprocessor operates in accordance with the computer program. Here, the computer program is composed of a combination of multiple instruction codes that indicate commands to a computer to achieve a predetermined function.

[0168] (2) Some or all of the components constituting at least one of the above devices may be configured as a single system LSI (Large Scale Integration). A system LSI is an ultra-multifunctional LSI manufactured by integrating multiple components on a single chip, and specifically, is a computer system configured to include a microprocessor, ROM, RAM, etc. A computer program is stored in the RAM. The system LSI achieves its functions by the microprocessor operating in accordance with the computer program.

[0169] (3) Some or all of the components constituting at least one of the above devices may be configured as an IC card or a standalone module that can be attached to the device. The IC card or module is a computer system configured from a microprocessor, ROM, RAM, etc. The IC card or module may include the above-mentioned ultra-multifunctional LSI. The IC card or module achieves its functions when the microprocessor operates in accordance with a computer program. This IC card or module may be tamper-resistant.

[0170] (4) The present disclosure may be embodied as the methods described above, a computer program that implements these methods on a computer, or a digital signal that includes the computer program.

[0171] The present disclosure may also be a computer program or a digital signal recorded on a computer-readable recording medium, such as a flexible disk, a hard disk, a CD (Compact Disc)-ROM, a DVD, a DVD-ROM, a DVD-RAM, a BD (Blu-ray (registered trademark) Disc), or a semiconductor memory, or a digital signal recorded on such a recording medium.

[0172] Furthermore, the present disclosure may involve transmitting a computer program or a digital signal via a telecommunications line, a wireless or wired communication line, a network such as the Internet, or data broadcasting, etc.

[0173] Furthermore, the program or digital signal may be recorded on a recording medium and transferred, or the program or digital signal may be transferred via a network or the like, so that the program or digital signal may be implemented by another independent computer system.

[0174] The present disclosure, for example, has the effect of being able to appropriately assist a user in generating a model including a desired membrane, and can be used in a computer device or system for displaying information related to the generation process.

[0175] REFERENCE SIGNS LIST 11 Acquisition unit 12 Processing unit 13 Output unit 14 Storage unit 2 Input unit 3 Display unit 30 Display control unit 100 Information processing system 100A Display control system A1 Input area A2, A3, A4, A5 Display area B1, B2, B3, B4, B5, B6, B7 Check boxes I1, I2, I3, I4, I5, I6 Icon N1 Noise T1, T2, T3, T4, T5, T6, T7 Text boxes

Claims

1. A display control method executed by a computer, comprising displaying on a first screen a first film model image showing a first film model obtained by injecting material from a vacuum region into an atomic assembly region, and a first characteristic image showing characteristics of the first film model, in a slab model including an atomic assembly region and a vacuum region region.

2. The display control method according to claim 1, wherein second input information different from first input information used to generate the first film model image and the first characteristic image is acquired based on the characteristics of the first film model, and a second film model image showing a second film model obtained by injecting material from the vacuum region into the atomic assembly portion and a second characteristic image showing the characteristics of the second film model are generated based on the second input information, and the second film model image and the second characteristic image are displayed on a second screen according to a display form, the display form being (a) a form in which the first screen and the second screen are displayed in comparison, or (b) a form in which the first screen is switched to the second screen, and each of the first input information and the second input information includes: slab model information showing the slab model, material information showing the material incident from the vacuum region into the atomic assembly portion of the slab model, and condition information showing the conditions for the material to be incident.

3. A display control method as described in claim 1 or 2, wherein the first membrane model image is a video or a plurality of images showing the formation process of the membrane included in the first membrane model, and the display of the first characteristic image includes a display of changes in the characteristics of the first membrane model according to the formation process of the membrane.

4. An information processing method executed by a computer, comprising: acquiring first input information including slab model information indicating a slab model including an atomic aggregate portion and a vacuum region portion, material information indicating a material incident on the atomic aggregate portion of the slab model from the vacuum region portion, and condition information indicating conditions for the material to be incident; performing a simulation using a molecular dynamics method based on the acquired first input information to generate first film model information indicating a first film model obtained by incidenting the material on the atomic aggregate portion of the slab model from the vacuum region portion; calculating first characteristic information indicating characteristics of the first film model based on the first film model information; and outputting the generated first film model information and the calculated first characteristic information.

5. An information processing method as described in claim 4, wherein second input information is generated by changing at least one of the slab model information, the material information, and the condition information contained in the first input information based on the output first characteristic information.

6. The information processing method of claim 5, further comprising: performing a simulation using a molecular dynamics method based on the generated second input information to generate second film model information indicating a second film model obtained by injecting the material into the atomic aggregate portion of the slab model from the vacuum region portion; calculating second characteristic information indicating characteristics of the second film model based on the second film model information; and outputting the generated second film model information and the calculated second characteristic information.

7. The information processing method according to claim 4, wherein the first characteristic information indicates at least one of electrical characteristics, optical characteristics, mechanical characteristics, thermal characteristics, and magnetic characteristics of the first film model.

8. An information processing method according to any one of claims 4 to 7, wherein in the process of calculating the first characteristic information, at least one characteristic of the first characteristic information is calculated by first-principles calculation using the first film model information.

9. An information processing method according to claim 4 or 7, further acquiring modification information that modifies at least a portion of the first input information, performing the simulation using the molecular dynamics method based on the acquired modification information, thereby generating second film model information that indicates a second film model obtained by injecting the material into the atomic aggregate portion of the slab model from the vacuum region portion, calculating second characteristic information that indicates characteristics of the second film model based on the second film model information, and outputting the generated second film model information and the calculated second characteristic information.

10. The information processing method according to claim 9, further comprising: acquiring characteristic information indicating desired characteristics of the first membrane model; comparing the characteristic information with the first characteristic information; and, if the first characteristic information does not satisfy the characteristic information, executing a process of further acquiring the modification information, a process of generating the second membrane model information, a process of calculating the second characteristic information, and a process of outputting the second membrane model information and the second characteristic information.

11. The information processing method according to claim 9, further comprising the steps of: acquiring characteristic information indicating desired characteristics of the first membrane model; comparing the characteristic information with the first characteristic information; and, if the first characteristic information satisfies the characteristic information, executing a process of outputting the first characteristic information that satisfies the characteristic information, the first membrane model information corresponding to the first characteristic information, and the first input information used to generate the first membrane model information.

12. An information processing method according to any one of claims 4 to 7, wherein the simulation uses the slab model as an initial structure and executes a process of injecting the material into the slab model in accordance with the condition information until a predetermined condition is satisfied.

13. A display control system comprising: a display control unit that displays, on a first screen, a first film model image showing a first film model obtained by injecting material from the vacuum region into the atomic assembly region, and a first characteristic image showing the characteristics of the first film model, in a slab model including an atomic assembly region and a vacuum region region.

14. A display control program that causes a computer to execute the steps of: displaying on a first screen, in a slab model including an atomic aggregate portion and a vacuum region portion, a first film model image showing a first film model obtained by injecting material from the vacuum region portion into the atomic aggregate portion; and a first characteristic image showing the characteristics of the first film model.

Images