Information processing method, information processing system, and program

Abstract

This information processing method is executed by a computer and includes: steps (S101-S110) for acquiring a state diagram which is represented in two dimensions, in which each of two or three kinds of substances is a vertex, and which includes a target compound constituted by at least four kinds of elements; and a step (S111) for outputting the acquired state diagram. At least one of the two or three kinds of substances is a compound constituted by at least two kinds of elements from among the at least four kinds of elements.

Description

Information processing method, information processing system, and program

[0001] The present disclosure relates to a technique for displaying a phase diagram of a multi-element compound.

[0002] Phase diagrams are the "map" of materials discovery. By looking at a phase diagram, users can easily understand what synthesis conditions (composition, raw materials, temperature, pressure, etc.) are necessary to synthesize the target material. Furthermore, even for materials for which no experimental reports have been published, predicting the phase diagram using first-principles calculations or machine learning prediction models can lead to the discovery of new highly functional materials.

[0003] Patent Document 1 discloses a surface analysis device that performs phase analysis using a phase diagram.

[0004] Japanese Patent Application Laid-Open No. 2006-125952

[0005] The present disclosure provides an information processing method and the like that can output a phase diagram of a multi-element compound that is easy to visually recognize.

[0006] An information processing method according to one aspect of the present disclosure is a computer-executed information processing method, comprising the steps of: acquiring a two-dimensional phase diagram of a target compound composed of four or more elements, with two or three substances each represented as a vertex; and outputting the acquired phase diagram, wherein at least one of the two or three substances is a compound composed of at least two of the four or more elements. Note that this comprehensive or specific aspect may be realized by an apparatus, a system, an integrated circuit, a computer program, or a computer-readable recording medium, or by any combination of a method, an apparatus, a system, an integrated circuit, a computer program, and a computer-readable recording medium. The computer-readable recording medium may be a non-volatile recording medium such as a CD-ROM (Compact Disc-Read Only Memory).

[0007] According to the present disclosure, it is possible to output a phase diagram for a multi-element compound that is easy to visually recognize.

[0008] FIG. 1 is a diagram showing an example of a phase diagram of a ternary compound consisting of three elements. FIG. 2 is a diagram showing an example of a phase diagram of a quaternary compound consisting of four elements. FIG. 3 is a diagram showing an example of a state diagram before and after dimensional reduction. FIG. 4 is a diagram showing another example of a state diagram before and after dimensional reduction. FIG. 5 is a block diagram showing an overall configuration including an information processing system according to embodiment 1. FIG. 6 is a diagram showing an example of an image displayed on a display unit in embodiment 1. FIG. 7 is a diagram showing an example of a second image displayed on a display unit in embodiment 1. FIG. 8 is a diagram showing an example of a third image displayed on a display unit in embodiment 1. FIG. 9 is a flowchart showing an example of operation of the information processing system according to embodiment 1. FIG. 10 is a diagram showing an example of second information. FIG. 11 is a sequence diagram showing an overall operation example including the information processing system according to embodiment 1. FIG. 12 is a diagram showing an example of an image displayed on a display unit in embodiment 2. FIG. 13 is a flowchart showing an example of operation of the information processing system according to embodiment 2. FIG. 14 is a sequence diagram showing an overall operation example including the information processing system according to embodiment 2. Fig. 15 is a diagram showing an example of a second image displayed on the display unit in embodiment 3. Fig. 16 is a flowchart showing an example of the operation of the information processing system according to embodiment 3. Fig. 17 is a sequence diagram showing an example of the overall operation including the information processing system according to embodiment 3. Fig. 18 is a diagram showing an example of a second image displayed on the display unit in embodiment 4. Fig. 19 is a diagram showing an example of a reduced-dimensional phase diagram when the target compound is a quinary material.

[0009] (Findings that led to the present disclosure) When discovering new materials, a phase diagram serves as a "map." Here, a phase diagram is a diagram in which multiple substances (elements (atoms) or compounds) that make up a material are at the vertices, and one or more compounds made up of these multiple substances are represented on lines. The phase diagram displays the composition of the material and compositions that represent phases that thermodynamically coexist with the material. Furthermore, in the phase diagram, compositions that have zero thermodynamic convex hull energy, i.e., compositions that represent thermodynamically stable phases, are connected by lines.

[0010] Phase diagrams are essential when searching for materials because they allow users to easily understand the synthesis conditions (composition, raw materials, temperature, pressure, etc.) needed to synthesize a target material. Furthermore, even for materials for which no experimental reports have been published, predicting the phase diagram using first-principles calculations or machine-learned prediction models can lead to the discovery of new, highly functional materials.

[0011] In recent years, advances in materials informatics have made it possible to search for materials over a wide range, and multi-component compounds consisting of four or more elements, which were previously difficult to achieve, such as high-entropy alloys, are now being actively researched and developed.

[0012] While it has become possible to search for multi-component compounds in this way, the increasing diversity of target materials has made it difficult to design materials based on conventional phase diagrams. This issue will be explained below with reference to the drawings.

[0013] FIG. 1 is a diagram showing an example of a phase diagram of a ternary compound consisting of three elements. In the example shown in FIG. 1, the three elements are silver (Ag), chlorine (Cl), and cesium (Cs). FIG. 2 is a diagram showing an example of a phase diagram of a quaternary compound consisting of four elements. In the example shown in FIG. 2, the four elements are silver, chlorine, cesium, and bismuth (Bi). As shown in FIG. 1, the phase diagram of a ternary compound consisting of three elements is an equilateral triangle and is represented on a two-dimensional plane, making it easy for humans to visually recognize. Phase diagrams represented on a two-dimensional plane, such as those shown in FIG. 1, have long been used in material exploration and are particularly easy for users searching for materials to visually recognize. On the other hand, as shown in FIG. 2, the phase diagram of a quaternary compound consisting of four elements is a regular tetrahedron and is represented in three-dimensional space, making it more difficult for humans to visually recognize compared to a two-dimensional plane. Furthermore, the phase diagram of a quinary compound consisting of five elements is a regular pentagon and is represented in four-dimensional space, making it difficult for humans to visually recognize. Such diversification of materials makes it difficult for humans to visually recognize conventional phase diagrams, which restricts the design and development of multi-element compounds.

[0014] In order to solve the above-mentioned problems, an information processing method according to a first aspect of the present disclosure is an information processing method executed by a computer, which includes the steps of: acquiring a phase diagram represented two-dimensionally with two or three types of substances as vertices, for a target compound composed of four or more types of elements; and outputting the acquired phase diagram, wherein at least one of the two or three types of substances is a compound composed of at least two types of elements from among the four or more types of elements.

[0015] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0016] Also, for example, the information processing method according to the second aspect of the present disclosure may further include a step of acquiring a multi-element phase diagram having the target compound and expressed in three or more dimensions with each of the four or more types of elements as a vertex, and in the step of acquiring the phase diagram, at least one of the phase diagrams may be extracted from the acquired multi-element phase diagram.

[0017] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0018] Furthermore, for example, in the information processing method according to the third aspect of the present disclosure, in the second aspect, the multi-element phase diagram may have a plurality of compounds each formed by combining two or more types of elements from among the four or more types of elements, and in the step of acquiring the phase diagram, the phase diagram may be extracted in which at least one compound from among the plurality of compounds is arranged at a position excluding a vertex.

[0019] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0020] Furthermore, an information processing system according to a fourth aspect of the present disclosure includes a display control unit that causes a first image that accepts input of first information regarding a target compound composed of four or more elements to be displayed on a display unit, and then causes a second image that shows a two-dimensional state diagram generated based on the input first information to be displayed on the display unit, the state diagram having three or more vertices, in which the target compound and a plurality of compounds each composed of at least two of the four or more elements are arranged, and at least one compound of the plurality of compounds is arranged at at least one of the three or more vertices of the state diagram.

[0021] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0022] Also, for example, in an information processing system relating to a fifth aspect of the present disclosure, in the fourth aspect, the state diagram may be one or more state diagrams that are different from each other, and the display control unit may display the second image showing the one or more state diagrams on the display unit.

[0023] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0024] Furthermore, for example, in the information processing system according to the sixth aspect of the present disclosure, in the fifth aspect, in the second image, the one or more phase diagrams may be arranged in descending order of the number of compounds included in the phase diagram.

[0025] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0026] Also, for example, in the information processing system according to the seventh aspect of the present disclosure, in the fifth or sixth aspect, when the display control unit receives a selection of one state diagram from the one or more state diagrams, the display unit may display the second image showing the selected one state diagram.

[0027] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0028] Furthermore, for example, in the information processing system according to the eighth aspect of the present disclosure, in any one of the fourth to seventh aspects, the display control unit may cause the display unit to display the second image further including a multi-component phase diagram expressed in three or more dimensions, and the multi-component phase diagram may have each of the four or more types of elements arranged at a vertex, and the target compound may also be arranged at a vertex.

[0029] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0030] Also, for example, in the information processing system according to the ninth aspect of the present disclosure, in the eighth aspect, the display control unit may cause the display unit to display the second image in which a plane or a line representing at least one of the state diagrams is superimposed on the multi-element state diagram.

[0031] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0032] Furthermore, for example, in an information processing system according to a tenth aspect of the present disclosure, in any one of the fourth to ninth aspects, the one or more phase diagrams may all be represented by triangles, and at least one of the shapes of the triangles, the materials corresponding to the vertices of the triangles, and the areas of the triangles may be different from each other.

[0033] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0034] Furthermore, for example, in an information processing system according to an eleventh aspect of the present disclosure, in any one of the fourth to tenth aspects, the display control unit may cause the display unit to display, as the first information, the first image that accepts input of a target element contained in the target compound and an image that accepts input of physical properties of the target compound, and cause the display unit to display, including one or more target compounds containing the target element and the physical properties predicted based on the input target element and the physical properties.

[0035] This allows the user to specify the multiple elements that they want to include in a multi-element compound without having to specify the desired multi-element compound, and to output a phase diagram that is easy to visually recognize for the multi-element compound composed of the specified multiple elements.

[0036] Furthermore, for example, in the information processing system according to the twelfth aspect of the present disclosure, in the eleventh aspect, when the display control unit receives a selection of any one target compound from the one or more target compounds, the display unit may display the second image including the selected one target compound and an image representing the physical property values ​​of the one target compound.

[0037] This makes it possible to output a phase diagram that is easy to visually recognize the physical properties of multi-element compounds.

[0038] Furthermore, for example, in the information processing system according to the thirteenth aspect of the present disclosure, in any one of the fourth to twelfth aspects, the display control unit may cause the display unit to display the second image representing the phase diagram generated based on at least one of temperature conditions and pressure conditions of the target compound.

[0039] This makes it possible to output a visually easy-to-recognize phase diagram for a multi-element compound, taking into consideration at least one of temperature and pressure.

[0040] Also, for example, in an information processing system according to a fourteenth aspect of the present disclosure, in any one of the fourth to thirteenth aspects, the display control unit may cause the display unit to display the second image representing the phase diagram, which further has an energy axis indicating the energy of each of a plurality of substances included in the phase diagram.

[0041] This makes it possible to output a phase diagram that is easy to visually recognize the stability of compounds contained in a multi-element compound.

[0042] In addition, a program according to a fifteenth aspect of the present disclosure has a target compound composed of four or more types of elements, and causes a computer to execute the steps of acquiring a phase diagram represented two-dimensionally with two or three types of substances as vertices, and outputting the acquired phase diagram, wherein at least one of the two or three types of substances is a compound composed of at least two types of elements out of the four or more types of elements.

[0043] This makes it possible to output a phase diagram for multi-element compounds that is easy to visually recognize.

[0044] Furthermore, the information processing method of the present disclosure can be realized as a computer program that causes a computer to execute the characteristic processes included in the information processing method of the present disclosure. 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.

[0045] That is, according to the technology of the present disclosure, by reducing the dimension of a phase diagram of a multi-element compound consisting of four or more elements to a two-dimensional phase diagram, it becomes easier for a person to understand the phase diagram. However, the reduction of the dimension of the phase diagram of the multi-element compound must be performed so that the reduced-dimensional phase diagram contains information necessary for material design. The information necessary for material design here corresponds to the phases coexisting with the target phase and the raw material phases in the phase diagram.

[0046] For example, Cs ２ AgBiCl ６ Consider the case where a quaternary compound consisting of four elements (Cs, Ag, Bi, Cl) is used as a target material. FIG. 3 shows an example of a phase diagram before and after dimensional reduction. FIG. 3(a) shows a phase diagram before dimensional reduction, which is expressed in a three-dimensional space with Cs, Ag, Bi, and Cl as vertices. FIG. 3(b) is a diagram cut out from the hatched plane in FIG. 3(a), showing the phases of CsCl, AgCl, BiCl, and CsCl. ３4 shows another example of the state diagram before and after reduction. FIG. 4(a) shows the state diagram before reduction, which is expressed in a three-dimensional space with Cs, Ag, Bi, and Cl as vertices. FIG. 4(b) is a diagram cut out from the hatched plane in FIG. 4(a), showing CsCl, Ag, BiCl, ３ The reduced-dimensional state diagram is shown in FIG. 1, which is expressed on a two-dimensional plane with vertices as follows:

[0047] Fig. 19 shows an example of a reduced-dimensional phase diagram when the target compound is a quinary material. ３ The reduced-dimensional state diagram is shown in FIG. 1, which is expressed on a two-dimensional plane with vertices as follows:

[0048] According to the phase diagram before reduction (see FIG. 3(a) or FIG. 4(a)), the target material Cs ２ AgBiCl ６ The coexisting phase is Cs ３ Bi ２ Cl ９ , Cs ３ BiCl ６ , CsAgCl ２ , CsAgCl ３ , and AgCl. Here, in the reduced-dimensional phase diagram shown in FIG. 3(b), the above Cs ２ AgBiCl ６ Cs, a phase that coexists with ３ Bi ２ Cl ９ , Cs ３ BiCl ６ , CsAgCl ２ , CsAgCl ３ Therefore, by looking at the reduced-dimensional phase diagram shown in FIG. 3(b), the user can easily see the target material, Cs ２ AgBiCl ６ This allows visual understanding of which phases the material coexists with, which may facilitate material design.

[0049] On the other hand, in the reduced-dimensional phase diagram shown in FIG. 4(b), the target material Cs２ AgBiCl ６ Therefore, even if the user looks at the reduced-dimensional phase diagram shown in FIG. 4(b), the target material Cs ２ AgBiCl ６ It is not possible to visually grasp with which phase the material will coexist, which can make material design difficult.

[0050] Therefore, when reducing the dimension of a phase diagram of a multi-component compound, the phase diagram can be easily understood by the user by reducing the dimension so that it is expressed in two dimensions including the target compound and a phase coexisting with the target compound or a phase that is a raw material.

[0051] Hereinafter, the embodiments will be specifically described with reference to the drawings.

[0052] Note that each of the embodiments described below represents a comprehensive or specific example of the present disclosure. The numerical values, shapes, materials, components, component placement and connection configurations, steps, and step order shown in each of the following embodiments are merely examples and are not intended to limit the present disclosure. Furthermore, among the components in each of the following embodiments, components that are not described in the independent claims that represent the highest concept 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.

[0053] Furthermore, the information processing system according to each embodiment of the present disclosure may be configured so that all components are included in a single computer, or may be configured as a system in which multiple components are distributed across multiple computers.

[0054] First Embodiment Hereinafter, an information processing system (information processing method or program) according to a first embodiment of the present disclosure will be described in detail with reference to the drawings.

[0055] [Information Processing System] First, the configuration of the information processing system used in the first embodiment will be described.

[0056] 5 is a block diagram showing an overall configuration including an information processing system 100 according to the first 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 first embodiment, the information processing system 100 will be described as being a stationary computer.

[0057] The information processing system 100 includes a first acquisition unit 11, a second acquisition unit 12, a generation unit 13, and an output unit 14. Also connected to the information processing system 100 are an input unit 2, a display control unit 30, a display unit 3, a first storage unit 4, and a second storage unit 5. The input unit 2, the display control unit 30, and the display unit 3 are configured by an information terminal used by a user, such as a smartphone, a tablet terminal, or a personal computer.

[0058] The input unit 2, the display control unit 30, the first memory unit 4, and the second memory unit 5 may all 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.

[0059] 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 like a touch panel. In the present disclosure, the information processing system 100 does not include the display unit 3 or the input unit 2, but may include these.

[0060] The input unit 2 receives input of first information regarding a target compound composed of four or more elements. The target compound may be, for example, a compound desired by the user, or may simply be a compound to be output. The first information is, for example, composition information indicating the composition of the target compound. Furthermore, instead of composition information, the first information may be, for example, element information indicating the elements contained in the target compound, composition ratio information indicating the composition ratio of multiple elements contained in the target compound, or crystal structure information indicating the crystal structure of the target compound. In embodiment 1, the first information is composition information.

[0061] The display control unit 30 causes the display unit 3 to display images and the like based on information output from the output unit 14 of the information processing system 100 .

[0062] 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.

[0063] The first storage unit 4 is a recording medium for storing the state diagram database. 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.

[0064] The phase diagram database includes compound data related to compounds. Examples of compound data stored in the phase diagram database include thermodynamic data of simple elements (e.g., Cs, Ag, Bi, or Cl) and data on the phases of compounds (e.g., CsCl, AgCl, BiCl, etc.). ３ , or Cs ２ AgBiCl ６The thermodynamic data includes thermodynamic data of elements or compounds at any temperature and any pressure. Here, the thermodynamic data includes the free energy of an element or compound at any temperature and any pressure. The thermodynamic data stored in the phase diagram database may include experimentally observed data or may include data predicted by simulations such as first-principles calculations. Furthermore, the compound data may include physical property information indicating the physical properties of the compound, such as structural information, energy information, band gap, volume, ionic conductivity, or dielectric constant. The structural information may include, for example, the composition, crystal system, space group, lattice constant, or atomic coordinates of the compound. The energy information may include, for example, thermodynamic convex hull energy or formation energy.

[0065] The second storage unit 5 is a recording medium for storing third information indicating state diagram data selected by a user from one or more state diagram data generated by the generation unit 13. 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.

[0066] The first acquisition unit 11, for example, ２ AgBiCl ６ The first acquisition unit 11 acquires first information about the target compound, such as a compound represented by a formula (I) or a formula (II). The first acquisition unit 11 is an entity that executes the step of acquiring first information in the information processing method of the present disclosure. Specifically, the first acquisition unit 11 acquires first information input by a user via the input unit 2. As will be described later, the user performs an operation to input the first information while viewing a first image that is displayed on the display unit 3 and that accepts input of the first information.

[0067] The second acquisition unit 12 acquires second information regarding the composition of the target compound from the first storage unit 4. The second acquisition unit 12 is an entity that executes the step of acquiring second information in the information processing method of the present disclosure. Specifically, the second acquisition unit 12 reads data regarding the composition of the target compound indicated by the first information from the first storage unit 4 based on the first information input by the user via the input unit 2, and acquires the read data as the second information. The data regarding the composition of the target compound may include, for example, data regarding four or more elements that constitute the target compound, and data regarding a compound constituted by combining two or more elements from the four or more elements.

[0068] The generation unit 13 generates third information representing one or more phase diagrams based on the first information acquired by the first acquisition unit 11 and the second information acquired by the second acquisition unit 12. The generation unit 13 is an entity that executes the step of generating the third information in the information processing method of the present disclosure. Each of the one or more phase diagrams has a target compound and is a two-dimensional diagram with two or three types of substances (elements or compounds) as vertices. Furthermore, at least one of the two or three types of substances is a compound composed of at least two types of elements out of four or more types of elements that constitute the target compound.

[0069] In the first embodiment, the generation unit 13 generates (acquires) a multi-component phase diagram showing the target compound based on the first information and the second information. The multi-component phase diagram has the target compound and is represented in three or more dimensions, with each of the four or more elements constituting the target compound represented as a vertex. The generation unit 13 then extracts at least one phase diagram from the generated (acquired) multi-component phase diagram. In particular, in the first embodiment, the generation unit 13 extracts a phase diagram in which at least one compound of the multiple compounds included in the multi-component phase diagram is arranged at a position other than a vertex. Details of the processing performed by the generation unit 13 will be described later.

[0070] The output unit 14 outputs images, etc. to the display control unit 30, thereby displaying the images, etc. on the display unit 3. The output unit 14 also outputs the third information generated by the generation unit 13. The output unit 14 is the entity that executes the step of outputting the third information in the information processing method of the present disclosure. Specifically, the output unit 14 outputs the third information by displaying a second image representing the third information generated by the generation unit 13 on the display unit 3. As will be described later, the user performs an operation to select fourth information to be stored in the second memory unit 5 while looking at the second image displayed on the display unit 3.

[0071] [Example of Use] Hereinafter, an example of use of the information processing system 100 according to the first embodiment will be described. FIG. 6 is a diagram showing an image displayed on the display unit 3 in the first embodiment. (a) of FIG. 6 shows an example of a first image displayed on the display unit 3. The first image is an image for accepting input of first information. In the first embodiment, the first image displays composition information of a target compound (for example, Cs ２ AgBiCl ６ ) and an execution icon called "Generation."

[0072] The first information input area displays a text box for specifying the composition of the target compound. The user inputs the desired composition of the target compound into the text box and selects the execute icon. As a result, the first acquisition unit 11 (in the step of acquiring first information) acquires composition information of the target compound as the first information. In this case, the second acquisition unit 12 (in the step of acquiring second information) acquires data on the composition of the target compound input by the user from the first storage unit 4 as the second information. Then, the generation unit 13 (in the step of generating third information) generates third information representing one or more phase diagrams based on the first information and the second information.

[0073] The first image may include an input area for specifying the number of state diagrams to be displayed in the second image (described later). When the user inputs a value in the input area to specify the number of state diagrams, the second image displays a list of the specified number of state diagrams.

[0074] Furthermore, if multiple databases exist as the first storage unit 4, the first image may include an input area for specifying which database to use to generate the third information. When the user inputs a database designation in the input area, the generation unit 13 generates the third information using the information stored in the database. Here, the multiple databases may include, for example, a database storing second information obtained from an experiment, or a database storing second information obtained by calculation. Furthermore, the database storing second information obtained by calculation may include databases using different calculation methods, such as a database storing second information obtained using first-principles calculation, or a database storing second information obtained by machine learning.

[0075] FIG. 6B shows an example of the second image displayed on the display unit 3. The second image is displayed on the display unit 3 after the user selects the execution icon in the first image and the generation unit 13 generates the third information. The second image includes a list of one or more (here, nine) state diagrams generated by the generation unit 13, a selection button provided for each of the one or more state diagrams, and an execution icon labeled "Save Selected State Diagram." By displaying multiple state diagrams on the display unit 3 in this manner, the user can confirm all compounds coexisting with the target compound on a two-dimensional plane. Furthermore, if the user is interested in a compound, the user can search for the state diagram corresponding to that compound from among the multiple state diagrams and understand its relationship with the target compound.

[0076] For example, when the user selects one of the phase diagrams, a second image including an enlarged image of the selected phase diagram and an execution icon "Save phase diagram" is displayed on the display unit 3, as shown in (c) of FIG. 6. The white circles in the phase diagram represent target compounds, and the black circles represent elements or compounds. The user then selects the execution icon "Save phase diagram" on the image, or selects any button in the second image shown in (b) of FIG. 6 and then selects the execution icon "Save selected phase diagram." Then, fourth information indicating the phase diagram selected by the user is stored in the second storage unit 5. The fourth information may be stored in the second storage unit 5 as image data of the phase diagram, or may be stored in the second storage unit 5 as table data listing information included in the phase diagram.

[0077] Here, as shown in FIG. 7 , for example, the second image may include only one state diagram instead of a list of state diagrams. FIG. 7 is a diagram illustrating an example of a second image displayed on the display unit 3 in the first embodiment. In the example shown in FIG. 7 (a), the second image includes one of the multiple state diagrams generated by the generation unit 13, a left-pointing arrow icon for selecting the previous state diagram, a right-pointing arrow icon for selecting the next state diagram, and an execution icon labeled "Save State Diagram." When the user selects the left-pointing arrow icon or the right-pointing arrow icon, another state diagram is displayed on the display unit 3. In the example shown in FIG. 7 (b), the second image includes the state diagram ranked first when the multiple state diagrams generated by the generation unit 13 are sorted, and an execution icon labeled "Save State Diagram." In this case, the user cannot select another state diagram.

[0078] FIG. 8 shows an example of a third image displayed on the display unit 3 in the first embodiment. For example, after a user selects one of the phase diagrams in the second image, the third image is displayed on the display unit 3 together with the selected phase diagram. The third image may be displayed alone on the display unit 3. The third image includes compound information about the target compound and an execution icon labeled "Save Compound Information." The compound information displayed as the third image includes, for example, structural information, energy information, physical property information indicating the physical properties of the compound, such as band gap, volume, ionic conductivity, or dielectric constant. The structural information may include, for example, the compound's composition, crystal system, space group, lattice constant, or atomic coordinates. The energy information may include, for example, thermodynamic convex hull energy or formation energy. When the user selects the "Save Compound Information" execution icon on the third image, the compound information about the target compound is associated with the fourth information indicating the phase diagram selected by the user and saved in the second storage unit 5.

[0079] [Operation] The following describes the operation (that is, the information processing method) of the information processing system 100 according to Embodiment 1. Fig. 9 is a flowchart showing an example of the operation of the information processing system 100 according to Embodiment 1.

[0080] (Step S101) The first acquisition unit 11 acquires first information. As already described, the first information may be, for example, composition information of a target compound (e.g., Cs ２ AgBiCl ６ ) As already described, the first information is acquired by the first acquisition unit 11 when the user inputs (selects) using the input unit 2 while viewing the first image displayed on the display unit 3. Note that the first information may also be acquired by the first acquisition unit 11 when the user inputs original data using the input unit 2 without referring to the first image.

[0081] (Step S102) The second acquisition unit 12 acquires the second information. As already mentioned, the second information is information about the composition of the target compound. The second acquisition unit 12 reads data about the composition of the target compound indicated by the first information from the first storage unit 4, and acquires the read data as the second information. FIG. 10 is a diagram showing an example of the second information. In the example shown in FIG. 10, the target compound is Cs ２ AgBiCl ６ As shown in FIG. 10 , the second information includes a composition related to the target compound and compound information of the corresponding composition. Here, the compound information includes the formation energy of the corresponding composition and the formation entropy of the corresponding composition. The composition includes the target compound, elements constituting the target compound (here, Cs, Bi, Cl, etc.), or compounds formed by combining two or more elements constituting the target compound (here, CsCl, AgCl, BiCl, etc.). ３ etc.).

[0082] The second information may include the total energy of the corresponding composition instead of the formation energy of the corresponding composition. In the example shown in Fig. 10, the second information includes the compound information of the target compound, but there are cases where the second information does not include the compound information of the target compound.

[0083] 9 , the generation unit 13 executes a process of determining, based on the acquired first information and second information, whether or not the acquired second information includes compound information of the target compound indicated by the first information. If the second information does not include compound information of the target compound (step S103: No), the generation unit 13 then executes step S104. On the other hand, if the second information includes compound information of the target compound (step S103: Yes), the generation unit 13 then executes step S105.

[0084] (Step S104) The generation unit 13 executes a process of generating compound information of the target compound based on the acquired first information. The compound information is, for example, energy information such as formation energy. The generation unit 13 can predict a crystal structure based on, for example, the composition of the target compound and calculate energy information of the predicted crystal structure through a simulation such as first-principles calculation. Furthermore, the generation unit 13 can calculate (estimate) the energy information of the predicted crystal structure using, for example, a machine-learned prediction model.

[0085] The prediction model is configured by a graph neural network that receives a graph structure as input. Examples of the graph neural network include a CGCNN (Crystal Graph Convolutional Neural Network) and a MEGNet (Material Graph Network). Here, the prediction model is configured by the MEGNet. The MEGNet is a graph neural network that not only uses nodes (vertices) and edges (branches) as feature quantities, but also uses global state quantities that represent the characteristics of the entire target system as feature quantities.

[0086] The prediction model is machine-trained using a large number of training datasets to output energy information for an arbitrary crystal structure as input. The training datasets include crystal structures as input data and energy information corresponding to the crystal structures as ground truth data.

[0087] The generation unit 13 may calculate (estimate) the energy information of the target compound using a prediction model that has been machine-learned to output energy information of an arbitrary composition input. After executing step S104, the generation unit 13 executes step S105.

[0088] (Step S105) The generation unit 13 executes a process of generating (obtaining) a multi-component phase diagram showing the target compound based on the acquired first information and second information. For example, the generation unit 13 calculates the thermodynamic convex hull energy from the composition of the compound included in the second information and its formation energy, and searches for a thermodynamically stable compound based on the calculated thermodynamic convex hull energy, thereby generating a multi-component phase diagram showing the target compound. The thermodynamic convex hull energy is calculated based on the composition of the target compound, for example, CuInSe. ２ If so, it is expressed by the following formula:

[0089]

[0090] In the above formula, "ΔE ｈｕｌｌ (A)" indicates the thermodynamic convex hull energy of compound "A", and "ΔE form (A)" indicates the formation energy of compound "A". As shown in the above formula, ΔE ｈｕｌｌ (A) < 0, ΔE ｈｕｌｌ (A) = 0. The formation energy of the target compound can be calculated using first-principles calculations or machine-learned prediction models. Note that, as described in a paper by Wenhao et al. (S. Wenhao, et al. "The thermodynamic scale of inorganic crystalline metastability." Science Advances 2.11 (2016): e1600225.), it has been suggested that synthesis is possible if the thermodynamic convex hull energy is 0.1 eV or less. In other words, the thermodynamic convex hull energy is an indicator of the synthesis feasibility of a crystal structure.

[0091] (Step S106) The generation unit 13 executes a process of generating candidate combinations of compounds that can be in a phase coexisting with the target compound based on the generated multi-component phase diagram. ２ AgBiCl ６ In this case, it is CsCl, AgCl, or the like.

[0092] (Step S107) The generation unit 13 executes a process of generating a state diagram based on the multi-component state diagram and the combination candidates. The state diagram here is a state diagram obtained by reducing the dimension of the multi-component state diagram. Specifically, the generation unit 13 generates, as the state diagram, a plane or a line that includes the target compound and two combination candidates arbitrarily selected from all combination candidates in the multi-component state diagram.

[0093] (Step S108) The generation unit 13 executes a process of determining whether the number of compounds included in the generated phase diagram is equal to or greater than a threshold value. The threshold value is, for example, 3, but may be a number greater than 3 or may be appropriately set by the user. If the number of compounds included in the generated phase diagram is equal to or greater than the threshold value (Step S108: Yes), the generation unit 13 then executes Step S109. On the other hand, if the number of compounds included in the generated phase diagram is less than the threshold value (Step S108: No), the generation unit 13 discards the phase diagram and executes Step S107 again. Note that in Step S107 again, the generation unit 13 excludes the combination candidates that have already been selected and then arbitrarily selects two combination candidates.

[0094] (Step S109) The generation unit 13 executes a process of determining whether or not there are any other combination candidates that have not yet been selected. If there are other combination candidates (step S109: Yes), the generation unit 13 executes step S107 again. Note that, in the re-execution of step S107, the generation unit 13 excludes the combination candidates that have already been selected and then arbitrarily selects two combination candidates. On the other hand, if there are no other combination candidates (step S109: No), the generation unit 13 next executes step S110.

[0095] (Step S110) The generation unit 13 executes a process of rearranging the one or more generated phase diagrams. Here, the generation unit 13 rearranges the one or more generated phase diagrams in descending order of the number of compounds included in the phase diagrams.

[0096] (Step S111) The output unit 14 executes a process of outputting third information indicating one or more state diagrams generated by the generation unit 13. Here, the output unit 14 generates a second image representing the third information generated by the generation unit 13 and displays the generated second image on the display unit 3, thereby outputting the third information.

[0097] An example of the overall operation including the information processing system 100 according to the first embodiment will be described below with reference to the drawings. Fig. 11 is a sequence diagram showing an example of the overall operation including the information processing system 100 according to the first embodiment.

[0098] (Step S201) The input unit 2 accepts input of first information. Here, the user inputs (selects) the first information using the input unit 2 while viewing the first image displayed on the display unit 3.

[0099] (Step S202) The first acquisition unit 11 of the information processing system 100 acquires the first information received by the input unit 2. Furthermore, the second acquisition unit 12 of the information processing system 100 reads data on the composition of the target compound indicated by the first information from the first storage unit 4, and acquires the read data as second information.

[0100] (Step S203) The generation unit 13 of the information processing system 100 executes a process of generating (obtaining) a multi-component phase diagram showing the target compound based on the acquired first information and second information. Note that between step S202 and step S203, the same processes as those in step S103 and step S104 (see FIG. 9 ) are executed.

[0101] (Step S204) The generating unit 13 of the information processing system 100 generates third information indicating one or more state diagrams. Note that in step S204, the same processes as in steps S106 to S110 (see FIG. 9) are executed.

[0102] (Step S205) The display unit 3 displays a second image representing the third information output from the output unit 14 of the information processing system 100. The second image is a generated second image.

[0103] (Step S206) When the user selects a state diagram to be saved while viewing the second image displayed on the display unit 3, the information processing system 100 provides fourth information indicating the selected state diagram to the second storage unit 5. As a result, the second storage unit 5 saves the fourth information indicating the state diagram selected by the user.

[0104] As described above, in the first embodiment, a target compound composed of four or more elements can be output, and a two-dimensional phase diagram can be output, with two or three types of substances at each vertex. That is, in the first embodiment, a multi-component phase diagram showing the target compound can be reduced in dimension so that the phase diagram is expressed in two dimensions including the target compound and a phase coexisting with the target compound or a raw material phase. Therefore, in the first embodiment, a phase diagram that is easy to visually recognize for the multi-component compound can be output, and by viewing the phase diagram, a user can more easily design and develop the target compound, which is a multi-component compound.

[0105] (Embodiment 2) An information processing system 200 (see FIG. 14 ) (information processing method or program) according to embodiment 2 of the present disclosure will be described in detail below with reference to the drawings. The information processing system 200 according to embodiment 2 differs from the information processing system 100 according to embodiment 1 in that the first acquisition unit 11 acquires element information indicating elements contained in the target compound as the first information, rather than composition information of the target compound. Note that a description of the configuration common to the information processing system 100 according to embodiment 1 will be omitted.

[0106] [Example of Use] Hereinafter, an example of use of the information processing system 200 according to the second embodiment will be described. Fig. 12 is a diagram showing an example of an image displayed on the display unit 3 in the second embodiment. (a) of Fig. 12 shows an example of a first image displayed on the display unit 3. In the second embodiment, the first image includes a first information input area for inputting first information, which is element information of the target compound (e.g., Cs, Ag, Bi, Cl, etc.), a property selection area for selecting a property to be predicted, and an execution icon labeled "Perform prediction."

[0107] The first information input area displays a text box for specifying an element contained in the target compound ("target element" in FIG. 12(a)). The physical property selection area displays physical properties of the target compound that can be selected by the user. In the example shown in FIG. 12(a), the user selects band gap as the physical property, but other physical properties may be selectable, for example, using a pull-down menu. Selectable physical properties include band gap, electrical conductivity, ionic conductivity, thermal conductivity, and dielectric constant.

[0108] The user inputs the desired target element in the text box, selects the desired physical property, and then selects the execute icon. As a result, the first acquisition unit 11 (in the step of acquiring first information) acquires elemental information of the target compound as the first information. In this case, the second acquisition unit 12 (in the step of acquiring second information) acquires data related to the element input by the user from the first storage unit 4 as the second information. Then, the generation unit 13 (in the step of generating fifth information) predicts one or more target compounds containing the target element based on the first information and the second information, and predicts the physical properties of the predicted target compounds. The fifth information is information indicating the one or more target compounds predicted by the generation unit 13 and the physical properties of the one or more target compounds.

[0109] 12(b) shows an example of a fourth image displayed on the display unit 3. The fourth image is displayed on the display unit 3 after the user selects the execution icon in the first image and the generation unit 13 predicts physical property information of the predicted target compound. The fourth image includes a table showing a list of one or more target compounds predicted by the generation unit 13 and the physical properties (here, band gaps) of the one or more target compounds predicted by the generation unit 13, and an execution icon labeled "Generate phase diagram."

[0110] The user selects a button corresponding to a desired target compound from among one or more target compounds, and then selects the "Generate phase diagram" execution icon. The generation unit 13 then generates one or more phase diagrams for the selected target compound. The output unit 14 then outputs third information indicating the one or more phase diagrams generated by the generation unit 13. As a result, a second image (see (b) in FIG. 6) for the target compound selected by the user is displayed on the display unit 3. The second image displayed on the display unit 3 here is the same as the second image in the first embodiment, and therefore will not be described further.

[0111] 12(c) is an example of a second image including an enlarged image of a state diagram selected by the user, a left-pointing arrow icon for selecting the previous state diagram, a right-pointing arrow icon for selecting the next state diagram, and an execution icon for "Save state diagram." In the example shown in FIG. 12(c), the state diagram reflects a heat map in which the magnitude of a physical property value (here, the band gap) is represented by a shade of gray. The user selects the "Save state diagram" execution icon on the image. Then, fourth information indicating the state diagram selected by the user is saved in the second storage unit 5.

[0112] [Operation] The operation of the information processing system 200 according to the second embodiment (i.e., an information processing method) will be described below. FIG. 13 is a flowchart showing an example of the operation of the information processing system 200 according to the second embodiment. Below, the process up to outputting the fifth information predicted by the generation unit 13 will be described. The process after the user selects the target compound is the same as steps S101 to S111 (excluding steps S103 and S104) of the information processing system 100 according to the first embodiment, and therefore will not be described here.

[0113] (Step S301) The first acquisition unit acquires first information. As already described, the first information is, for example, element information (e.g., Cs, Ag, Bi, or Cl) of the target compound and physical properties of the target compound. As already described, the first information is acquired by the first acquisition unit 11 when the user inputs (selects) the first information using the input unit 2 while viewing the first image displayed on the display unit 3. Note that the first information may also be acquired by the first acquisition unit 11 when the user inputs original data using the input unit 2 without referring to the first image.

[0114] (Step S302) The second acquisition unit 12 acquires second information. As already described, the second information is information regarding the composition of the target compound. The second acquisition unit 12 reads data regarding the composition of the target compound indicated by the first information from the first storage unit 4, and acquires the read data as the second information. Here, the second acquisition unit 12 acquires data on the target element and data on a compound consisting of two or more types of target elements as data regarding the composition of the target compound.

[0115] (Step S303) The generation unit 13 executes a process of determining whether or not to predict a compound not included in the acquired second information based on the acquired first information and second information. Whether or not to predict may be set in advance or may be appropriately set by the user. If a prediction is to be made (Step S303: Yes), the generation unit 13 then executes Step S304. On the other hand, if a prediction is not to be made, the generation unit 13 then executes Step S305.

[0116] (Step S304) The generation unit 13 executes a process of predicting compounds not included in the second information based on the acquired first information and second information. The generation unit 13 predicts compounds that are composed of all of the target elements and are not included in the second information.

[0117] By executing steps S302 to S304, the generation unit 13 executes the process of predicting one or more target compounds composed of all the target elements. That is, the generation unit 13 predicts, as target compounds, compounds composed of all the target elements among the compounds included in the second information. Furthermore, the generation unit 13 predicts target compounds by predicting compounds not included in the second information that are composed of all the target elements.

[0118] (Step S305) The generation unit 13 executes a process of predicting physical properties (e.g., band gap, etc.) for each of the one or more predicted target compounds. The generation unit 13 can predict a crystal structure based on the composition of the predicted target compound, for example, and calculate the physical properties of the predicted crystal structure by simulation such as first-principles calculation. The generation unit 13 can also calculate (estimate) the physical properties of the predicted crystal structure using, for example, a machine-learned prediction model. Note that if the physical properties of the predicted target compound are included in the second information, the generation unit 13 may refer to the second information.

[0119] (Step S306) The output unit 14 executes a process of outputting the fifth information predicted by the generation unit 13. Here, the output unit 14 outputs the fifth information by displaying a fourth image representing the fifth information predicted by the generation unit 13 on the display unit 3.

[0120] An example of the overall operation including the information processing system 200 according to the second embodiment will be described below with reference to the drawings. Fig. 14 is a sequence diagram showing an example of the overall operation including the information processing system 200 according to the second embodiment. Below, the process up to accepting the selection of a target compound by the user will be described. The process after the user selects the target compound is the same as steps S202 to S206 in the overall operation including the information processing system 100 according to the first embodiment, and therefore will not be described here.

[0121] (Step S401) The input unit 2 accepts input of first information. Here, the user inputs (selects) the first information using the input unit 2 while viewing the first image displayed on the display unit 3.

[0122] (Step S402) The first acquisition unit 11 of the information processing system 200 acquires the first information received by the input unit 2. Furthermore, the second acquisition unit 12 of the information processing system 200 reads data on the composition of the target compound indicated by the first information from the first storage unit 4, and acquires the read data as second information.

[0123] (Step S403) The generation unit 13 of the information processing system 200 executes a process of predicting physical properties for each of the one or more acquired predicted target compounds. Note that between step S402 and step S403, the same processes as those in step S303 and step S304 (see FIG. 13 ) are executed.

[0124] (Step S404 ) The display unit 3 displays a fourth image representing the fifth information output from the output unit 14 of the information processing system 200 .

[0125] (Step S405) The input unit 2 accepts the selection of the target compound by the user. Here, the user selects a desired target compound using the input unit 2 while viewing the fourth image displayed on the display unit 3.

[0126] As described above, in the second embodiment, the user does not need to specify a desired target compound, but can specify multiple elements to be included in the target compound, thereby outputting a visually easy-to-recognize phase diagram for the target compound composed of the specified multiple elements. Therefore, in the second embodiment, the user can more easily design and develop the target compound, which is a multi-element compound, by viewing the output phase diagram.

[0127] (Embodiment 3) An information processing system 300 (see FIG. 17 ) (information processing method or program) according to embodiment 3 of the present disclosure will be described in detail below with reference to the drawings. The information processing system 300 according to embodiment 3 differs from the information processing system 100 according to embodiment 1 in that the output unit 14 outputs third information indicating a state diagram that takes into account temperature information and pressure information. Note that a description of the configuration common to the information processing system 100 according to embodiment 1 will be omitted.

[0128] [Example of Use] Hereinafter, an example of use of the information processing system 300 according to the third embodiment will be described. Fig. 15 shows an example of a second image displayed on the display unit 3 in the third embodiment. Fig. 15 is an example of the second image including an enlarged image of a state diagram selected by a user, a temperature input area for inputting temperature information, a pressure input area for inputting pressure information, and an execution icon for "save state diagram."

[0129] The temperature input area displays a bar for specifying the temperature conditions for the target compound and a text box for specifying the temperature conditions. The user may specify the temperature conditions using the bar, or may specify the temperature conditions by inputting into the text box.

[0130] The pressure input area displays a bar for specifying the pressure conditions for the target compound and a text box for specifying the pressure conditions. The user may specify the pressure conditions using the bar, or may specify the pressure conditions by inputting the pressure conditions into the text box.

[0131] When the user inputs at least one of temperature conditions in the temperature input area and pressure conditions in the pressure input area, the generation unit 13 updates the phase diagram based on the input information (at least one of temperature information and pressure information). Then, the output unit 14 outputs third information indicating the phase diagram updated by the generation unit 13. As a result, the display unit 3 displays a second image indicating the updated phase diagram. In the example shown in FIG. 15, the phase diagram displays target compounds ABC ３In addition to the above, ABC, which is a thermodynamically stable compound under the specified temperature and pressure environment, ２ The phase diagram also shows the above compound ABC ２ and thermodynamically coexisting phases are displayed with dashed lines. The user selects the "Save phase diagram" execution icon on the image. Then, fourth information indicating the phase diagram selected by the user is saved in the second storage unit 5. By inputting temperature and pressure conditions, the user can predict, for example, the temperature and pressure range in which the target compound can exist on the phase diagram, thereby designing synthesis conditions for the target compound.

[0132] [Operation] The operation of the information processing system 300 according to the third embodiment (i.e., the information processing method) will be described below. Fig. 16 is a flowchart showing an example of the operation of the information processing system 300 according to the third embodiment. The following describes the processing after the user has specified at least one of the temperature and the pressure. The processing before that is the same as steps S101 to S111 of the information processing system 100 according to the first embodiment, and therefore will not be described here.

[0133] (Step S501) The first acquisition unit 11 acquires at least one of temperature information and pressure information (in FIG. 16 , both temperature information and pressure information are acquired). The temperature information is acquired by the first acquisition unit 11 when the user inputs a temperature in the temperature input area using the input unit 2 while viewing the second image displayed on the display unit 3. The pressure information is acquired by the first acquisition unit 11 when the user inputs a pressure in the pressure input area using the input unit 2 while viewing the second image displayed on the display unit 3.

[0134] (Step S502) The generation unit 13 executes a process of generating a phase diagram by updating the phase diagram selected by the user based on at least one of the acquired temperature information and pressure information (both the temperature information and the pressure information in FIG. 16). For example, the generation unit 13 generates a phase diagram by updating the formation energy corresponding to the composition of the compound included in the second information and the formation enthalpy change ΔH included in the second information. ｆｏｒｍ , formation entropy change ΔS ｆｏｒｍ , and reaction volume change ΔV ｆｏｒｍand a formation energy ΔE taking into account the temperature and pressure based on at least one of the acquired temperature information and pressure information (here, both the temperature information and the pressure information). ｆｏｒｍ The formation energy ΔE ｆｏｒｍ is expressed by the following formula:

[0135] ΔE ｆｏｒｍ = ΔH ｆｏｒｍ -TΔS ｆｏｒｍ +PΔV ｆｏｒｍ In the above formula, "T" represents temperature and "P" represents pressure. The generation unit 13 then generates a phase diagram by updating the phase diagram selected by the user based on the calculated formation energy. The temperature range is, for example, 0 to 2000 K. The pressure range is, for example, 0 to 1 MPa. Of course, the temperature range is not limited to the above range. The same applies to the pressure range.

[0136] (Step S503) The output unit 14 executes a process of outputting third information indicating the state diagram generated by the generation unit 13. Here, the output unit 14 outputs the third information by displaying a second image representing the third information generated by the generation unit 13 on the display unit 3.

[0137] An example of the overall operation including the information processing system 300 according to the third embodiment will be described below with reference to the drawings. Fig. 17 is a sequence diagram showing an example of the overall operation including the information processing system 300 according to the third embodiment. The following describes the processing after the user has specified at least one of the temperature and pressure. The processing before that is the same as steps S201 to S205 in the overall operation including the information processing system 100 according to the first embodiment, and therefore will not be described here.

[0138] (Step S601) The input unit 2 accepts input of at least one of a temperature and a pressure (here, both a temperature and a pressure). Here, the user inputs at least one of a temperature and a pressure using the input unit 2 while viewing the second image displayed on the display unit 3.

[0139] (Step S602) The generation unit 13 of the information processing system 300 executes a process of generating a state diagram by updating the state diagram selected by the user based on at least one of the acquired temperature information and pressure information (here, both the temperature information and the pressure information).

[0140] (Step S603 ) The display unit 3 displays the second image representing the third information output from the output unit 14 of the information processing system 300 .

[0141] (Step S604) When the user selects a state diagram to be saved while viewing the second image displayed on the display unit 3, the information processing system 300 provides fourth information indicating the selected state diagram to the second storage unit 5. As a result, the second storage unit 5 saves the fourth information indicating the state diagram selected by the user.

[0142] As described above, in the third embodiment, it is possible to output a visually easy-to-recognize phase diagram for a target compound, taking into account at least one of temperature and pressure. Therefore, in the third embodiment, by looking at the output phase diagram, a user can easily design and develop a target compound that is a multi-element compound, taking into account at least one of temperature and pressure.

[0143] (Fourth Embodiment) An information processing system (information processing method or program) according to a fourth embodiment of the present disclosure will be described in detail below with reference to the drawings. The information processing system according to the fourth embodiment differs from the information processing system 100 according to the first embodiment in that the output unit 14 outputs third information indicating a phase diagram to which an energy axis has been added. Note that a description of the configuration common to the information processing system 100 according to the first embodiment will be omitted.

[0144] [Example of Use] An example of use of the information processing system according to the fourth embodiment will be described below. Fig. 18 shows an example of a second image displayed on the display unit 3 in the fourth embodiment. Fig. 18 is an example of a second image including an enlarged image of a state diagram selected by a user. Note that in the example shown in Fig. 18, the execution icon "Save State Diagram" is not shown.

[0145] As shown in FIG. 18 , one or more energy axes (here, an energy axis passing through element A, an energy axis passing through element B, and an energy axis passing through element C) are added to the phase diagram. Each energy axis represents the magnitude of the formation energy. On each energy axis, the formation energies of elements A, B, and C are zero. Note that the magnitude of energy represented by each energy axis is not limited to the magnitude of the formation energy, and may represent other energy magnitudes. Furthermore, when one or more energy axes are added to a two-dimensional plane, the phase diagram represented on the two-dimensional plane may be converted into a three-dimensional model and displayed on the display unit 3.

[0146] In the information processing system according to the fourth embodiment, the output unit 14 outputs the third information indicating the phase diagram, further including information indicating the energy of each substance (element or compound) included in the phase diagram. This enables the display control unit 30 to display, on the display unit 3, a phase diagram to which one or more energy axes have been added.

[0147] As described above, in the fourth embodiment, a phase diagram to which one or more energy axes have been added can be output. Therefore, in the fourth embodiment, it becomes easier to visually recognize the stability of compounds included in the phase diagram. For example, in the first embodiment, a user can understand whether or not a compound included in the phase diagram is thermodynamically stable, but it is difficult to understand how stable it is. In contrast, in the fourth embodiment, by viewing a phase diagram to which one or more energy axes have been added, a user can easily visually understand how stable each compound is or how unstable a target compound is.

[0148] (Modifications) The information processing system (information processing method) according to one or more aspects of the present disclosure has been described above based on each embodiment, but the present disclosure is not limited to those embodiments. Various modifications conceivable by a person skilled in the art to the above embodiments may also be included in the present disclosure, as long as they do not deviate from the spirit of the present disclosure. Furthermore, the present disclosure may also include a configuration constructed by combining components of multiple different embodiments.

[0149] For example, in each of the above embodiments, the second image displayed on the display unit 3 may include not only a state diagram but also a multi-element state diagram, as in the example shown in Fig. 3. In other words, the display control unit 30 may cause the display unit 3 to display a second image that further includes a multi-element state diagram.

[0150] Furthermore, for example, in the multi-component state diagram displayed on the display unit 3, which plane is cut out may be indicated by hatching, as in the example shown in Fig. 3. In other words, the display control unit 30 may cause the display unit 3 to display a second image in which a plane or line (hatched portion) representing at least one state diagram is superimposed on the multi-component state diagram.

[0151] In addition, in each of the above embodiments, the first storage unit 4 and the second storage unit 5 are realized by different recording media, but this is not limited to this. For example, the first storage unit 4 and the second storage unit 5 may be realized by the same recording medium.

[0152] Furthermore, in each of the above embodiments, the first acquisition unit 11 and the second acquisition unit 12 are different acquisition units, but they may be realized by the same acquisition unit.

[0153] In addition, in each of the above-described embodiments, the information processing system is configured with the first acquisition unit 11, the second acquisition unit 12, the generation unit 13, and the output unit 14, but is not limited to this. For example, in each of the above-described embodiments, the information processing system may be configured with the display control unit 30 and the display unit 3, as shown by "100A" in Fig. 5 .

[0154] 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.

[0155] The following cases are also included in this disclosure:

[0156] (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.

[0157] (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.

[0158] (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.

[0159] (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.

[0160] 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.

[0161] 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.

[0162] 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.

[0163] The present disclosure has the effect of, for example, being able to appropriately assist a user in exploring the production process of an inorganic material, and can be used in a computer device or system for displaying information about the production process.

[0164] REFERENCE SIGNS LIST 11 First acquisition unit 12 Second acquisition unit 13 Generation unit 14 Output unit 2 Input unit 3 Display unit 30 Display control unit 4 First storage unit 5 Second storage unit 100, 200, 300 Information processing system 100A Information processing system

Claims

1. 1. A computer-implemented information processing method, comprising: A step of obtaining a multi-component phase diagram expressed in three or more dimensions, with a target compound composed of four or more elements and each of the four or more elements as a vertex; extracting one or more two-dimensional phase diagrams with two or three types of substances as vertices from the acquired multi-component phase diagram; and outputting the extracted one or more state diagrams; At least one of the two or three types of substances is a compound constituted by at least two types of elements among the four or more types of elements. Information processing methods.

2. the multi-component phase diagram has a plurality of compounds each formed by combining two or more elements from the four or more elements, In the step of extracting one or more phase diagrams, the phase diagram is extracted in which at least one compound among the plurality of compounds is arranged at a position other than a vertex. The information processing method according to claim 1 .

3. The one or more state diagrams are each one or more state diagrams different from each other, In the step of outputting the one or more state diagrams, an image showing the one or more state diagrams is output to a display unit. The information processing method according to claim 1 .

4. In the step of outputting the one or more phase diagrams, the one or more phase diagrams are arranged in the image in descending order of the number of compounds included in the phase diagrams. The information processing method according to claim 3 .

5. In the step of outputting one or more state diagrams, an image in which a plane or a line representing at least one of the state diagrams is superimposed on the multi-component state diagram is output to a display unit. The information processing method according to claim 1 .

6. The one or more phase diagrams are all represented by triangles, and at least one of the shape of the triangles, the materials corresponding to the vertices of the triangles, and the areas of the triangles is different from each other. The information processing method according to claim 1 .

7. In the step of outputting one or more phase diagrams, an image representing the phase diagram generated based on at least one of a temperature condition and a pressure condition of the target compound is output to a display unit. The information processing method according to claim 1 .

8. In the step of outputting one or more phase diagrams, an image representing the phase diagram further having an energy axis indicating the energy of each of a plurality of substances included in the phase diagram is output to a display unit. The information processing method according to claim 1 .

9. A step of obtaining a multi-component phase diagram expressed in three or more dimensions, with a target compound composed of four or more elements and each of the four or more elements as a vertex; extracting one or more two-dimensional phase diagrams with two or three types of substances as vertices from the acquired multi-component phase diagram; outputting the extracted one or more state diagrams; At least one of the two or three types of substances is a compound constituted by at least two types of elements among the four or more types of elements. program.

10. An acquisition unit having a target compound composed of four or more elements, and acquiring a multi-component phase diagram expressed in three or more dimensions with each of the four or more elements as a vertex; an extraction unit that extracts, from the acquired multi-component phase diagram, one or more phase diagrams that are expressed in two dimensions with two or three types of substances as vertices; an output unit that outputs the extracted one or more state diagrams; At least one of the two or three types of substances is a compound constituted by at least two types of elements among the four or more types of elements. Information processing system.