Computing device, method, and program

Abstract

Provided are a calculation device, a method, and a program for calculating a feature quantity of a structural model. A calculation device (100) for calculating a feature quantity of a structural model is provided with: a pre-calculation structural model acquisition unit (110) for acquiring a pre-calculation structural model in which atoms are periodically arranged; a pre-calculation information acquisition unit (120) that acquires pre-calculation information specifying atoms arranged periodically in the pre-calculation structure model; a post-calculation structural model acquisition unit (130) that acquires a post-calculation structural model calculated using the pre-calculation structural model as raw data; a post-calculation information acquisition unit (140) that acquires clustering information obtained by clustering atoms in the post-calculation structural model on the basis of the pre-calculation information, and atomic position information that is position information of the atoms in the post-calculation structural model; and a feature amount calculation unit (150) that calculates the center-of-gravity position of the atoms having the same cluster information on the basis of the cluster information and the atom position information.

Description

Technical Field

[0001] The present invention relates to a calculation device, method and program for calculating a feature value of a structural model. Background Art

[0002] In recent years, the properties of materials in the fields of batteries and electronics are closely related to the local structure of the materials. Therefore, it is important to estimate a local structure model (structure model) that reproduces the measured values. For example, the RMC method is used to solve this problem.

[0003] Extracting feature quantities from the estimated structural model is essential to gain a deep understanding of the function of a material. However, extracting feature quantities from the estimated structural model depends on the proficiency of the analyzer, and it is difficult to provide useful information to all analyzers.

[0004] In non-patent document 1, the local structure of Ga atoms in γ-Ga2O3 was analyzed by modeling neutron total scattering data using the inverse Monte Carlo method. As a method for displaying the modeling results of the inverse Monte Carlo method, a degenerate structure model was reported as a method for directly displaying the distribution of atoms by folding the calculation cell back to the original unit cell.

[0005] In Non-Patent Document 2, in order to study an apparatus suitable for the inverse Monte Carlo method, the neutron total scattering data of SrTiO3 was modeled by the inverse Monte Carlo method. As a method for displaying the probability density distribution of O atoms in the modeled structural model, a method of displaying it by projection from a certain lattice plane was reported.

[0006] In non-patent document 3, neutron and X-ray total scattering data of ceria-zirconia composite oxides are modeled by the reverse Monte Carlo method, and the distribution of cations is analyzed. As a method for displaying the structure model after modeling, the same method as non-patent document 1 is used. In addition, as a method for representing the displacement of atoms, a method for displaying the displacement from the initial structure using a histogram is reported.

[0007] Prior art literature

[0008] Non-patent literature

[0009] Non-patent literature 1: Helen.Y.Playford et al., J.Phys.Chem.C.118(2014)16188-16198.

[0010] Non-patent document 2: Y. Zhang, M. Eremenko, V. Krayzman, MG Tucker, I. Levin, J. Appl. Crystallogr. 53 (2020) 1509-1518.

[0011] Non-patent document 3: A. Summer et al., APL Materials. 11 (2023) 031113.

[0012] Figure 1A and Figure 1B are an example of a structural model and its degenerate structural model respectively. Figure 1B The degenerate structural model of the structure is enlarged in size. In this way, by transforming the structural model into the degenerate structural model, the qualitative characteristics of the structural model can be visually confirmed. On the other hand, as a quantitative characteristic of the structural model, the center of gravity position of each atom in the degenerate structural model is an important value. However, none of Non-Patent Documents 1 to 3 considers calculating the center of gravity position, and such a value has not been calculated so far. Summary of the invention

[0013] As a result of intensive studies, the inventors of the present application found that if information on the positions of each atom before and after simulation can be obtained, the center of gravity position of each atom in the degenerate structure model can be calculated, thereby completing the present invention.

[0014] The present invention has been made in view of the above circumstances, and an object of the present invention is to provide a calculation device, a method, and a program for calculating a feature value of a structural model.

[0015] (1) In order to achieve the above-mentioned purpose, the computing device of the present invention is a computing device for calculating the characteristic quantity of a structural model, characterized in that it comprises: a pre-calculation structural model acquisition unit, which acquires a pre-calculation structural model in which atoms are arranged periodically; a pre-calculation information acquisition unit, which acquires pre-calculation information for determining the periodically arranged atoms in the pre-calculation structural model; a post-calculation structural model acquisition unit, which acquires a post-calculation structural model calculated using the pre-calculation structural model as original data; a post-calculation information acquisition unit, which acquires clustering information obtained by clustering the atoms in the post-calculation structural model based on the pre-calculation information and atomic position information as position information of the atoms in the post-calculation structural model; and a characteristic quantity calculation unit, which calculates the center of gravity positions of atoms having the same clustering information based on the clustering information and the atomic position information.

[0016] (2) In addition, the calculation device of the present invention is characterized in that it also includes a simulation execution unit that calculates the post-calculation structure model using the pre-calculation structure model as raw data, and the post-calculation structure model acquisition unit acquires the post-calculation structure model calculated by the simulation execution unit.

[0017] (3) In addition, in the calculation device of the present invention, the simulation execution unit calculates the calculated structural model by RMC method or MD method.

[0018] (4) Furthermore, the calculation device of the present invention is characterized by further comprising a simulation condition setting unit for setting the size of a calculation cell in the RMC method or the MD method.

[0019] (5) In addition, in the calculation device of the present invention, the pre-calculation information is information on atomic coordinates in the pre-calculation structural model.

[0020] (6) In addition, in the computing device of the present invention, it is characterized in that the feature quantity calculation unit, in addition to calculating the center-of-gravity position, also calculates displacement information related to the displacement of atoms having the same clustering information from the center-of-gravity position based on the clustering information and the atomic position information.

[0021] (7) In addition, the calculation device of the present invention is characterized in that it also includes: a degenerate structure model display unit, which displays a degenerate structure model that is a superposition of unit structure models calculated by dividing the calculated structure model based on the period information of the pre-calculation structure model; and a feature quantity display unit, which displays a feature quantity on the degenerate structure model, wherein the feature quantity displayed by the feature quantity display unit on the degenerate structure model is the center of gravity position.

[0022] (8) In addition, the calculation device of the present invention is characterized in that it also includes: a degenerate structure model display unit, which displays a degenerate structure model that is a superposition of unit structure models calculated by dividing the calculated structure model based on the period information of the pre-calculation structure model; and a feature quantity display unit, which displays a feature quantity on the degenerate structure model, and the feature quantity displayed by the feature quantity display unit on the degenerate structure model is the displacement information.

[0023] (9) In addition, in the calculation device of the present invention, the degenerate structure model display unit displays a plurality of the degenerate structure models in comparison, and the feature quantity display unit displays the corresponding feature quantity on each of the degenerate structure models.

[0024] (10) In addition, in the calculation device of the present invention, it is characterized in that the degenerate structure model display unit displays the plurality of degenerate structure models for comparison, and the feature quantity display unit displays the corresponding feature quantity on each of the degenerate structure models, and the feature quantity displayed by the feature quantity display unit on each of the degenerate structure models is the center of gravity position or the displacement information.

[0025] (11) In addition, the method of the present invention is a method for calculating the characteristic quantity of a structural model, characterized in that it includes: a step of obtaining a pre-calculation structural model in which atoms are periodically arranged; a step of obtaining pre-calculation information for determining the periodically arranged atoms in the pre-calculation structural model; a step of obtaining a post-calculation structural model calculated using the pre-calculation structural model as original data; a step of obtaining clustering information obtained by clustering the atoms in the post-calculation structural model based on the pre-calculation information and atomic position information as position information of the atoms in the post-calculation structural model; and a step of calculating the center of gravity position of atoms having the same clustering information based on the clustering information and the atomic position information.

[0026] (12) In addition, the program of the present invention is a program for calculating the characteristic quantity of a structural model, characterized in that the program causes a computer to perform the following processing: a process of obtaining a pre-calculation structural model in which atoms are periodically arranged; a process of obtaining pre-calculation information for determining the periodically arranged atoms in the pre-calculation structural model; a process of obtaining a post-calculation structural model calculated using the pre-calculation structural model as original data; a process of obtaining clustering information obtained by clustering the atoms in the post-calculation structural model based on the pre-calculation information and atomic position information which is the position information of the atoms in the post-calculation structural model; and a process of calculating the center of gravity position of atoms having the same clustering information based on the clustering information and the atomic position information. BRIEF DESCRIPTION OF THE DRAWINGS

[0027] Figure 1A and Figure 1B are an example of a structural model and its degenerate structural model respectively.

[0028] Figure 2 It is a block diagram showing an example of the configuration of a computing device.

[0029] Figure 3 It is a block diagram showing a modified example of the configuration of the calculation device.

[0030] Figure 4 It is a block diagram showing a modified example of the configuration of the calculation device.

[0031] Figure 5 It is a block diagram showing a modified example of the configuration of the calculation device.

[0032] Figure 6 It is a block diagram showing a modified example of the configuration of the calculation device.

[0033] Figure 7 This is a flowchart showing an example of the operation of the calculation device.

[0034] Figure 8 This is a flowchart showing a modified example of the operation of the calculation device.

[0035] Fig. 9 This is a flowchart showing a modified example of the operation of the calculation device.

[0036] Fig.10 This is a conceptual diagram showing an example of the configuration of a calculation system for X-ray diffraction measurement.

[0037] Fig.11 This is a block diagram showing an example of the configuration of a control device and a calculation device.

[0038] Fig.12 It is a block diagram showing a modified example of the configuration of the control device and the calculation device.

[0039] Fig.13A and Fig. 13B These are diagrams showing the degenerate structure model of Example 1 by superimposing characteristic quantities.

[0040] Fig.14 3 is a histogram showing the distribution of the average displacement amounts from the center of gravity position of all atoms in Example 1.

[0041] Fig.15 This is a diagram showing the degenerate structure model of Example 2 with feature quantities superimposed on it.

[0042] Fig.16 This is a table showing the average displacement amount of atoms at various points in Example 2 from the center of gravity position and the standard deviation of the average displacement amount.

[0043] Fig.17A and Fig. 17B These are diagrams showing the degenerate structure model of Example 3 by superimposing characteristic quantities.

[0044] Fig.18 TABLE 2 is a table showing the average displacement amount of atoms at various sites in Example 3 from the center of gravity and the standard deviation of the average displacement amount.

[0045] Description of Reference Numerals

[0046] 10 Computing Systems

[0047] 100 Computing Devices

[0048] 110 Pre-calculation structural model acquisition unit

[0049] 120 Pre-calculation information acquisition unit

[0050] 130 Calculation post-structural model acquisition unit

[0051] 140 Calculated information acquisition unit

[0052] 150 Feature quantity calculation unit

[0053] 160 Simulation Execution Department

[0054] 165 Simulation condition setting unit

[0055] 170 Degenerate structure model display unit

[0056] 175 Feature quantity display unit

[0057] 200 X-ray diffraction device

[0058] 210 X-ray generating unit

[0059] 220 Incident side optical unit

[0060] 230 Goniometer

[0061] 240 Sample table

[0062] 250 Output side optical unit

[0063] 260 Detector

[0064] 300 Control Device

[0065] 310 Control Department

[0066] 320 device information storage unit

[0067] 330 Measurement data storage unit

[0068] 340 Display

[0069] 510 Input Device

[0070] 520 display device. DETAILED DESCRIPTION

[0071] Next, embodiments of the present invention will be described with reference to the accompanying drawings. In order to facilitate understanding of the description, the same components are denoted by the same reference numerals in the drawings, and repeated descriptions are omitted.

[0072] [Implementation Method]

[0073] [Computing device]

[0074] The computing device 100 is composed of a computer in which a CPU (Central Processing Unit), a ROM (Read Only Memory), a RAM (Random Access Memory), and a memory are connected to a bus. The computing device 100 can be a PC terminal or a server on the cloud. In addition, not only the entire device can be set on the cloud, but also a part of the device or a part of the function within the device can be set on the cloud. The computing device 100 can also be connected to a measuring device such as an X-ray diffraction device 200 via a control device 300 described later.

[0075] The calculation device 100 calculates the feature quantity of the structural model. The feature quantity of the structural model and the feature quantity of the degenerate structural model obtained by transforming the structural model can be considered to be the same. Figure 2 1 is a block diagram showing an example of the configuration of the computing device 100. The computing device 100 includes a pre-calculation structural model acquisition unit 110, a pre-calculation information acquisition unit 120, a post-calculation structural model acquisition unit 130, a post-calculation information acquisition unit 140, and a feature quantity calculation unit 150. Each unit can receive and send information via a control bus L. An input device 510 and a display device 520 are connected to the CPU of the computing device 100 via appropriate interfaces. The input device 510 is, for example, a keyboard or a mouse, and performs input to the computing device 100. The display device 520 is, for example, a display, and displays a pre-calculation structural model, pre-calculation information, a post-calculation structural model, cluster information, atomic position information, or feature quantities, etc.

[0076] The pre-calculation structure model acquisition unit 110 acquires a pre-calculation structure model in which atoms are periodically arranged. The structure model refers to data representing the arrangement of atoms in a limited area, for example, the arrangement of a limited number of atoms in a cube, a cuboid, or a parallelepiped. The pre-calculation structure model refers to data on the arrangement of atoms based on the crystal structure of the sample for which the measurement data was measured.

[0077] The structural model to which the present invention can be applied can be created based on measurement data of any device, as long as it is a structural model created by structural modeling with a crystal structure as the initial structure. For example, it is not limited to a structural model created based on total scattering (total scattering) data measured by an X-ray diffraction device, and can be applied to a structural model created based on measurement data measured by a detector similar to the X-ray diffraction device. Specifically, for example, it can be applied to a structural model created based on measurement data obtained by radiation light, and measurement data obtained by particle beams such as neutron beams and electron beams.

[0078] In the case where the computing device 100 does not perform a simulation in which the post-calculation structure model described later is calculated using the pre-calculation structure model as raw data, the pre-calculation structure model acquisition unit 110 may also acquire the pre-calculation structure model from an external device that performs the simulation. In addition, in the case where the simulation execution unit 160 described later of the computing device 100 performs a simulation in which the post-calculation structure model is calculated using the pre-calculation structure model as raw data, the pre-calculation structure model acquisition unit 110 may also acquire the pre-calculation structure model from the simulation execution unit 160. The acquisition of the pre-calculation structure model may also be a designation or input of data to the computing device 100 by the user. The acquisition of information by the computing device 100 thereafter is also the same.

[0079] The pre-calculation information acquisition unit 120 acquires pre-calculation information that identifies atoms that are periodically arranged in the pre-calculation structure model. The pre-calculation information may be any information as long as it identifies each atom. For example, the pre-calculation information may be information on atomic coordinates in the pre-calculation structure model, or may be numbers assigned to atoms.

[0080] The information of atomic coordinates in the pre-calculation structural model can be atomic coordinates (fractional coordinates, actual coordinates, etc.) representing the position in the pre-calculation structural model as a whole. In addition, the information of atomic coordinates in the pre-calculation structural model can also be a group of values ​​representing the positions of atoms in the pre-calculation unit structural model (cell, unit grid) calculated by segmenting the pre-calculation structural model based on the periodic information of the pre-calculation structural model and the cell number representing the position of the pre-calculation unit structural model in the pre-calculation structural model. The value representing the position of atoms in the pre-calculation unit structural model can be atomic coordinates (fractional coordinates, actual coordinates, etc.) in the pre-calculation unit structural model, or it can be a number assigned to a site representing the position of atoms in the pre-calculation unit structural model.

[0081] The numbers assigned to atoms may be separately stored as a table that indicates the position of the atom with the number in the entire pre-calculation structural model.

[0082] The calculated structural model acquisition unit 130 acquires the calculated structural model calculated using the pre-calculated structural model as raw data. When the computing device 100 does not perform a simulation in which the calculated structural model is calculated using the pre-calculated structural model as raw data, the calculated structural model acquisition unit 130 may also acquire the calculated structural model from an external device that performs a simulation. In addition, when the simulation execution unit 160 of the computing device 100 performs a simulation in which the calculated structural model is calculated using the pre-calculated structural model as raw data, the calculated structural model acquisition unit 130 may also acquire the calculated structural model from the simulation execution unit 160.

[0083] The calculated information acquisition unit 140 acquires clustering information obtained by clustering atoms in the calculated structure model based on the pre-calculation information and atomic position information as position information of atoms in the calculated structure model. The information acquired by the calculated information acquisition unit 140 may be the clustering information or the atomic position information itself, or may be information required to calculate the clustering information or the atomic position information. In the case where the clustering information cannot be directly obtained from the pre-calculation information or the atomic position information cannot be directly obtained from the calculated structure model, the calculated information acquisition unit 140 may also acquire the clustering information or the atomic position information calculated by an external device. In addition, the calculated information acquisition unit 140 may also calculate the clustering information or the atomic position information. In the case where the calculated information acquisition unit 140 acquires the clustering information and the atomic position information calculated by an external device and does not have the structure of the degenerate structure model display unit 170 described later, the calculated structure model acquisition unit 130 may not acquire the calculated structure model.

[0084] Clustering information is information that atoms that are considered to be at the same site in the pre-calculation unit structure model are considered to belong to the same cluster based on the pre-calculation information. Thus, clustering information can be a value representing the position of atoms in the pre-calculation unit structure model. Clustering information can be atomic coordinates (fractional coordinates, actual coordinates, etc.) in the pre-calculation unit structure model, or a number assigned to a site representing the position of atoms in the pre-calculation unit structure model.

[0085] The atomic position information in the calculated structural model can also be the atomic coordinates (fractional coordinates, actual coordinates, etc.) representing the position in the entire calculated structural model. The atomic position information in the calculated structural model can also be a group of coordinates (vectors) representing the value of the original position of the atom and the amount of movement and direction from the original position in the calculated structural model. The value representing the original position of the atom in the calculated structural model can be the information of the atomic coordinates in the information before calculation, or it can be the number assigned to the atom. Their details are as described above.

[0086] The feature quantity calculation unit 150 calculates the center of gravity position of atoms having the same cluster information based on the cluster information and the atomic position information. The center of gravity position can be calculated by averaging the atomic coordinates of the calculated unit structure model of atoms having the same cluster information.

[0087] In addition to calculating the centroid position, the feature quantity calculation unit 150 preferably calculates displacement information related to the displacement of atoms having the same cluster information from the centroid position based on the cluster information and the atomic position information. The displacement information related to the displacement from the centroid position refers to, for example, volume data of the density distribution from the centroid position, the average displacement from the centroid position by site, and its standard deviation. It is also possible to calculate the average displacement from the centroid position by atom and its standard deviation based on the average displacement from the centroid position by site. Therefore, the average displacement from the centroid position by atom and its standard deviation are also included in the displacement information.

[0088] Figure 3 1 is a block diagram showing a modified example of the configuration of the computing device 100. Figure 3 As shown, the preferred computing device 100 has a simulation execution unit 160. The simulation execution unit 160 calculates the calculated structure model using the pre-calculation structure model as the original data. The calculated structure model is a structure model simulated in order to be able to explain the measurement data actually measured by detectors such as X-rays, radiation light, neutron rays or electron rays. The preferred simulation execution unit 160 ensures the calculation area based on the size, shape, atomic arrangement, etc. of the pre-calculation structure model, and calculates the calculated structure model. The size, shape, initial atomic arrangement, etc. of the pre-calculation structure model can also be set as a configuration specified by the user. The simulation execution unit 160 performs the simulation in a manner that the pre-calculation information is maintained. For example, in order to be able to confirm the number assigned to each atom before the simulation after the simulation, the simulation is performed while distinguishing each atom. In addition, the same is true for the case where an external device performs the simulation.

[0089] When the computing device 100 includes the simulation execution unit 160, the calculated structure model acquisition unit acquires the calculated structure model calculated by the simulation execution unit 160. When the computing device 100 includes the simulation execution unit 160, the pre-calculation information acquisition unit 120 may acquire measurement data as pre-calculation information.

[0090] Preferably, the simulation execution unit calculates the calculated structural model by the RMC method (Reverse Monte Carlo) or the MD method (molecular dynamics). The RMC method is a method of using random numbers to move the atomic configuration of a given structural model to estimate a structural model that reproduces the measured value. The RMC method has a wide search space and can obtain a global minimum solution, so it is effective as a solution to complex optimization problems. In addition, the MD method is a method of obtaining the time change of the position information of each atom by calculating the force acting on each atom based on the potential energy and solving Newton's equation of motion.

[0091] When the RMC method or the MD method is applied to the present invention, the possibility of obtaining a structural model (calculated structural model) that reproduces the measurement data becomes higher, and the feature values ​​such as the center of gravity position calculated based on this are more likely to become meaningful values ​​for understanding the measurement data.

[0092] Figure 4 1 is a block diagram showing a modified example of the configuration of the computing device 100. Figure 4 As shown, the computing device 100 preferably includes a simulation condition setting unit 165 when it is provided with a simulation execution unit 160. The simulation condition setting unit 165 sets the size of the calculation cell in the RMC method or the MD method. As for the size of the calculation cell, since there is a trade-off between the accuracy of the calculated structural model and the calculation time, it is preferable to set an appropriate size according to the accuracy of the calculated structural model as the target. The simulation condition setting unit 165 may also set the size of the calculation cell based on a value such as the calculation time specified by the user.

[0093] Figure 5 or Figure 6 1 is a block diagram showing a modified example of the configuration of the computing device 100. Figure 5 or Figure 6 As shown, the calculation device 100 preferably includes a degenerate structure model display unit 170 and a feature value display unit 175. The degenerate structure model display unit 170 displays a degenerate structure model obtained by superimposing unit structure models calculated by dividing the calculated structure model based on the period information of the structure model before calculation. The displayed degenerate structure model may be a two-dimensional image or a three-dimensional image. In addition, it may be a dynamic image such that the direction of viewing the degenerate structure model changes.

[0094] The feature quantity display unit 175 displays the feature quantity on the degenerate structure model. The displayed feature quantity may be the centroid position. In addition, the displayed feature quantity may also be displacement information related to the displacement from the centroid position of atoms having the same clustering information. The displacement information related to the displacement from the centroid position refers to, for example, volume data of the density distribution from the centroid position, the average displacement from the centroid position by site, its standard deviation, the average displacement from the centroid position by atom, its standard deviation, etc.

[0095] The feature quantity display unit 175 may also display multiple feature quantities superimposed on one degenerate structure model. The feature quantity display unit 175 may also display the feature quantities of only a part of atoms or sites. For example, when only the density distribution of ions that are easy to move is extracted, the path of ion conductors such as solid electrolytes can be visualized. This can help understand the characteristics of materials used in batteries, fuel cells, etc. that use solid electrolytes. The feature quantity display unit 175 may not display some or all of the atoms of the degenerate structure model, but only display the feature quantities. Such a situation is also included in the case of displaying the feature quantities on the degenerate structure model. The feature quantity display unit 175 may also display the feature quantities as a table or a graph. In Figure 3 In the block diagram of , a degenerate structure model display unit 170 and a feature quantity display unit 175 may be further provided.

[0096] Preferably, the degenerate structure model display unit 170 displays a plurality of degenerate structure models for comparison. In this case, preferably, the feature quantity display unit 175 displays the corresponding feature quantity on each degenerate structure model. Displaying a plurality of degenerate structure models for comparison includes displaying a plurality of degenerate structure models on one screen, automatically or manually switching the screen displaying one degenerate structure model, and the like. The degenerate structure models for comparison display may be degenerate structure models created from the same data or may be degenerate structure models created from different data. The corresponding feature quantities displayed on each degenerate structure model may be the same feature quantity or different feature quantities. For example, different feature quantities may be displayed on the same degenerate structure model for comparison. In addition, for example, a plurality of degenerate structure models and feature quantities respectively created from data measured by changing measurement conditions may be continuously displayed as dynamic images.

[0097] In this way, the feature amount of the structural model can be calculated. In addition, the feature amount can be displayed and confirmed by superimposing it on the degenerate structural model.

[0098] [Calculation method of center of gravity position]

[0099] (Description of the flow until the center of gravity position is calculated 1)

[0100] Figure 7 1 is a flowchart showing an example of the operation of the computing device 100 . Figure 7An example of the actions until a structural model is simulated by an external device and the center of gravity position is calculated based on the simulation is shown. First, the computing device 100 obtains the structural model before calculation (step S1). Next, the information before calculation is obtained (step S2). Next, the structural model after calculation is obtained (step S3). Next, the clustering information and the atomic position information are obtained (step S4). Then, the center of gravity position is calculated (step S5) and ends. After the center of gravity position is calculated, the displacement information can also be further calculated. In addition, as needed, the calculated structural model, the center of gravity position or the displacement information can also be output. In this way, the center of gravity position can be calculated from the clustering information and the atomic position information.

[0101] In this process, the simulation of the structural model is performed by an external device, so the acquisition of the structural model before calculation, the acquisition of the information before calculation, and the acquisition of the structural model after calculation can be performed in different orders or at the same time. In addition, when the external device calculates the clustering information and the atomic position information, the acquisition of the structural model before calculation, the acquisition of the information before calculation, the acquisition of the structural model after calculation, the acquisition of the clustering information and the atomic position information can be performed in different orders or at the same time. In addition, in the subsequent flowcharts, the order of obtaining the information can also be changed, as long as the characteristic quantities such as the center of gravity position can be calculated.

[0102] (Description of the flow until the center of gravity position is calculated 2)

[0103] Figure 8 It is a flowchart showing a modified example of the operation of the calculation device 100 . Figure 8 An example of an action in which the simulation of the structural model is also performed by the computing device 100 is shown. In the description of the flowcharts that follow, characteristic actions are described in detail, and the description of actions that have already been described is sometimes omitted. The acquisition of the pre-calculation structural model (step T1) and the acquisition of pre-calculation information (step T2) are the same as the above-mentioned steps S1 and S2. Next, the computing device 100 calculates the post-calculation structural model (step T3). The post-calculation structural model is calculated as a structural model that can explain the measurement data using the pre-calculation structural model as raw data.

[0104] The following steps from obtaining the calculated structural model (step T4) to calculating the center of gravity position (step T6) are the same as the above-mentioned steps S3 to S5, and end after calculating the center of gravity position. Thus, the calculation of the calculated structural model can be performed by the computing device 100, and a series of processing can be performed independently of external devices.

[0105] (Description of the flow until the feature amount is displayed on the degenerate structure model)

[0106] Fig. 9It is a flowchart showing a modified example of the operation of the calculation device 100 . Fig. 9 An example of the actions until the characteristic quantity is displayed on the degenerate structure model is shown. The steps from obtaining the pre-calculation structure model (step U1) to calculating the center of gravity position (step U6) are the same as the above-mentioned steps T1 to T6. Then, the characteristic quantity is displayed on the degenerate structure model (step U7). First, the calculated structure model is divided into calculated unit structure models based on the periodic information of the calculated structure model. Next, the degenerate structure model is displayed by representing each atom of the calculated unit structure model with points, spheres or other suitable shapes on the screen and superimposing them. Then, the characteristic quantity is superimposed and displayed on the degenerate structure model. In this way, characteristic quantities such as the center of gravity position can be superimposed and displayed on the degenerate structure model, and quantitative values ​​such as characteristic quantities and qualitative expressions such as degenerate structure models can be confirmed at the same time.

[0107] [Overall system]

[0108] The calculation device 100 of the present invention can be configured as a calculation system 10 including an X-ray diffraction device, for example. Fig.10 1 is a conceptual diagram showing an example of the configuration of a computing system 10 including an X-ray diffraction device. The computing system 10 includes a computing device 100, an X-ray diffraction device 200, and a control device 300. The X-ray diffraction device 200 constitutes an optical system that causes X-rays to be incident on a sample and detects diffracted X-rays generated from the sample, and includes a goniometer in the optical system. The configuration shown in the figure is an example, and various other configurations can be adopted.

[0109] The control device 300 is connected to the X-ray diffraction device 200, and controls the X-ray diffraction device 200 and processes and stores the acquired data. The computing device 100 is the above-mentioned computing device 100. The control device 300 and the computing device 100 are devices equipped with a CPU and a memory, and can be a PC terminal or a server on the cloud. In addition, not only the entire device can be set on the cloud, but also a part of the device or a part of the function within the device can be set on the cloud. The input device 510 is, for example, a keyboard or a mouse, and performs input to the control device 300. The display device 520 is, for example, a display, and displays measurement data, pre-calculation structure model, pre-calculation information, post-calculation structure model, clustering information, atomic position information or feature quantity, etc.

[0110] By using such a calculation system 10, for example, it is possible to measure the total scattering data of a sample, estimate a structural model (calculated structural model) that describes the total scattering data, and calculate its characteristic quantity. In addition, it is also possible to superimpose and display the characteristic quantity on the degenerate structural model. As a result, it is possible to easily calculate and confirm the characteristic quantity of the structural model.

[0111] In addition, Fig.10 In the embodiment, the control device 300 and the calculation device 100 are described as the same PC. However, as described above, the method of the present invention can obtain the pre-calculation structure model, pre-calculation information, post-calculation structure model and atomic position information independently of the X-ray diffraction device 200 and the control device 300, and calculate the characteristic quantities such as the center of gravity position. Fig.11 As shown, the computing device 100 may also be configured as a device different from the control device 300 . Fig.11 is a block diagram showing an example of the configuration of the control device 300 and the computing device 100. Fig.12 As shown, the calculation device 100 may also be configured as a part of the functions included in the control device 300. In addition, the calculation device 100 and the control device 300 may also be configured as an integrated device. Fig.12 It is a block diagram showing a modified example of the configuration of the control device 300 and the calculation device 100 .

[0112] [X-ray diffraction device]

[0113] The X-ray diffraction device 200 includes an X-ray generator 210 that generates X-rays from an X-ray source, which is an X-ray focal point, an incident side optical unit 220, a goniometer 230, a sample stand 240 on which a sample is placed, an exit side optical unit 250, and a detector 260 that detects X-rays. The X-ray generator 210, the incident side optical unit 220, the goniometer 230, the sample stand 240, the exit side optical unit 250, and the detector 260 that constitute the X-ray diffraction device 200 are general, and thus description thereof is omitted.

[0114] [Control device]

[0115] The control device 300 is composed of a computer in which a CPU, a ROM, a RAM, and a memory are connected to a bus. The control device 300 is connected to the X-ray diffraction device 200 to control the operation of the X-ray diffraction device 200. In addition, the control device 300 receives information from the X-ray diffraction device 200.

[0116] The control device 300 includes a control unit 310, a device information storage unit 320, a measurement data storage unit 330, and a display unit 340. Each unit can receive and send information via a control bus L. In the case where the calculation device 100 and the control device 300 are of different configurations, the input device 510 and the display device 520 are also connected to the CPU of the control device 300 via an appropriate interface. In this case, the input device 510 and the display device 520 may be different from the input device and the display device connected to the calculation device 100.

[0117] The control unit 310 controls the operation of the X-ray diffraction device 200. The device information storage unit 320 stores device information obtained from the X-ray diffraction device 200. The device information includes information related to the X-ray diffraction device 200, such as the device name, the type of radiation source, the wavelength, and the background. In addition, necessary information such as the shape and arrangement of the sample, the type and composition of the constituent elements, and the absorption coefficient may also be included.

[0118] The measurement data storage unit 330 stores the measurement data obtained from the X-ray diffraction device 200. The measurement data may include, for example, total scattering data. In addition, it may also include necessary information such as the type of ray source, wavelength, background, shape and arrangement of the sample, type and composition of constituent elements, and absorption coefficient. The display unit 340 displays the measurement data on the display device 520. Thus, the user can confirm the measurement data. In addition, the user can instruct and specify the control device 300 based on the measurement data.

[0119] [Measurement method]

[0120] A sample S is set in the X-ray diffraction device 200, and the goniometer is driven under predetermined conditions based on the control of the control device 300. In addition, X-rays are incident on the sample, and diffracted X-rays generated from the sample are detected. Thus, diffraction data is obtained. The X-ray diffraction device 200 sends device information and the obtained diffraction data to the control device 300 as measurement data. For such measurement data, characteristic quantities such as the center of gravity position of each atom of the structural model can be calculated by the calculation device 100 or the calculation method of the present invention.

[0121] [Example]

[0122] (Example 1)

[0123] Using the system 10 constructed as described above, the full scattering data of Ni was measured. The structure factor S (Q) of the full scattering data was calculated using the data. Next, a pre-calculation structural model that has given the pre-calculation information was created, and the S (Q) of the structural model was calculated. Next, the creation of the structural model was repeated by the RMC method until the deviation of the S (Q) of the full scattering data and the S (Q) of the structural model was sufficiently small. At this time, in order to know the pre-calculation information of each atom, the atomic coordinates were changed under the state of maintaining the pre-calculation information. The structural model when the deviation meets the specified conditions is set as the post-calculation structural model.

[0124] Next, using the method of the present invention, clustering information is obtained by clustering the atoms in the calculated structure model based on the pre-calculation information. In addition, atomic position information is obtained from the calculated structure model. And, based on the clustering information and the atomic position information, the center of gravity position of atoms with the same clustering information is calculated. In addition, the volume data of the density distribution of atoms at each point, the average displacement of all atoms from the center of gravity position, and the standard deviation of the average displacement are calculated.

[0125] Fig.13A and Fig. 13B They are graphs showing the degenerate structure model of Example 1 by superimposing the characteristic quantities. Fig.13A In the figure, spherical Ni atoms are arranged and displayed at the center of gravity. Fig. 13B The volume data of the density distribution from the center of gravity is displayed in shades. Fig.14 : is a histogram showing the distribution of the average displacement of all atoms from the center of gravity of Example 1. The average displacement of all 2916 atoms from the center of gravity of the calculated structure model is The standard deviation of the mean displacement is The method of the present invention can easily calculate these analytical values.

[0126] (Example 2)

[0127] Total scattering data of α-quartz was measured in the same manner as in Example 1. In addition, in the same manner as in Example 1, the structure model was repeatedly created by the RMC method in such a way that the deviation of S(Q) became smaller, and the structure model when the deviation satisfied the prescribed conditions was set as the calculated structure model. In addition, using the method of the present invention, the center of gravity position of the atoms at each site, the volume data of the density distribution of the atoms at each site, the average displacement of the atoms at each site from the center of gravity position, and the standard deviation of the average displacement were calculated.

[0128] Fig.15 FIG. 2 is a diagram showing the degenerate structure model of Example 2 by superimposing the characteristic quantities. Fig.15 The center of gravity position of each atom and the volume data of the density distribution are superimposed on the degenerate structure model. Fig.16 : is a table showing the average displacement of atoms at various sites in Example 2 from the center of gravity and the standard deviation of the average displacement. Fig.15 , Fig.16 It can be seen that the average displacement from the center of gravity of O is larger than that of Si. It can also be seen that even for the same atom, the average displacement from the center of gravity of each site is different. In the method of the present invention, such characteristics of each site can also be confirmed by numerical values.

[0129] (Example 3)

[0130] The total scattering data of LCO (lithium cobalt oxide) was measured in the same manner as in Example 1. In addition, in the same manner as in Example 1, the structure model was repeatedly created by the RMC method in such a way that the deviation of S(Q) became smaller, and the structure model when the deviation satisfied the prescribed conditions was set as the calculated structure model. In addition, using the method of the present invention, the center of gravity position of the atoms at each site, the volume data of the density distribution of the atoms at each site, the average displacement of the atoms at each site from the center of gravity position, and the standard deviation of the average displacement were calculated.

[0131] Fig.17A and Fig. 17B FIG. 2 is a diagram showing the degenerate structure model of Example 3 by superimposing the characteristic quantities. Fig.17A The center of gravity position of each atom and the volume data of the density distribution of Co and O are superimposed on the degenerate structure model. Fig. 17B In the figure, the center of gravity position of each atom and the volume data of the density distribution of Li are superimposed on the degenerate structure model. Fig.18 This is a table showing the average displacement of atoms at various points from the center of gravity and the standard deviation of the average displacement amount.

[0132] In the positive electrode material and all-solid electrolyte of Li-ion battery, the skeleton structure and the distribution of Li ions are both important. The method of the present invention can not only calculate and display the characteristic quantities of all elements, but also calculate and display only the element information to be extracted.

[0133] Based on the above results, the calculation device, method and program of the present invention can easily calculate the characteristic quantities such as the center of gravity position of atoms or sites in the structural model. In addition, the characteristic quantities such as the center of gravity position can be superimposed and displayed on the degenerate structural model.

[0134] Of course, the present invention is not limited to the above-mentioned embodiments. The scope of the present invention covers various modifications and equivalents of the technical ideas of the present invention. In addition, the names, structures, shapes, quantities, positions, sizes, etc. of the constituent elements shown in the drawings are for the convenience of description and can be appropriately changed.

[0135] In addition, the present application claims the priority based on Japanese Patent Application No. 2023-143063 applied for on September 4, 2023, and all the contents of Japanese Patent Application No. 2023-143063 are incorporated by reference into the present application.

Claims

1. A computing device for calculating a characteristic quantity of a structural model, characterized in that: have: a pre-calculation structure model acquisition unit that acquires a pre-calculation structure model in which atoms are periodically arranged; a pre-calculation information acquisition unit that acquires pre-calculation information that specifies atoms that are periodically arranged in the pre-calculation structural model; a post-calculation structural model acquisition unit, which acquires a post-calculation structural model calculated using the pre-calculation structural model as raw data; a post-calculation information acquisition unit that acquires clustering information obtained by clustering atoms in the post-calculation structure model based on the pre-calculation information and atomic position information that is position information of atoms in the post-calculation structure model; as well as A feature quantity calculation unit calculates the centroid position of atoms having the same cluster information based on the cluster information and the atomic position information.

2. The computing device according to claim 1, wherein: It also includes a simulation execution unit for calculating the post-calculation structure model using the pre-calculation structure model as raw data, The calculated structural model acquisition unit acquires the calculated structural model calculated by the simulation execution unit.

3. The computing device according to claim 2, characterized in that The simulation execution unit calculates the calculated structural model by using the RMC method or the MD method.

4. The computing device according to claim 3, characterized in that The method further includes a simulation condition setting unit for setting the size of a calculation cell in the RMC method or the MD method.

5. The computing device according to claim 1, wherein: The pre-calculation information is information of atomic coordinates in the pre-calculation structural model.

6. The computing device according to claim 1, wherein: The feature quantity calculation unit calculates, in addition to calculating the centroid position, displacement information related to displacement of atoms having the same cluster information from the centroid position based on the cluster information and the atomic position information.

7. The computing device according to any one of claims 1 to 6, characterized in that: Also available: a degenerate structure model display section that displays a degenerate structure model in which unit structure models calculated by dividing the calculated structure model based on period information of the pre-calculation structure model are superimposed; as well as a feature quantity display unit that displays the feature quantity on the degenerate structure model, The feature quantity displayed by the feature quantity display section on the degenerate structure model is the center of gravity position.

8. The computing device according to claim 6, wherein: Also available: a degenerate structure model display section that displays a degenerate structure model in which unit structure models calculated by dividing the calculated structure model based on period information of the pre-calculation structure model are superimposed; as well as a feature quantity display unit that displays the feature quantity on the degenerate structure model, The feature quantity displayed by the feature quantity display section on the degenerate structure model is the displacement information.

9. The computing device according to claim 7, characterized in that: The degenerate structure model display unit compares and displays a plurality of the degenerate structure models. The feature quantity display unit displays the corresponding feature quantity on each of the degenerate structure models.

10. The computing device according to claim 8, characterized in that The degenerate structure model display unit compares and displays a plurality of the degenerate structure models. The feature quantity display unit displays the corresponding feature quantity on each of the degenerate structure models. The feature quantity displayed by the feature quantity display unit on each of the degenerate structure models is the center of gravity position or the displacement information.

11. A method for calculating a characteristic quantity of a structural model, characterized in that: Include: The step of obtaining a pre-computational structural model having atoms arranged periodically; The step of obtaining pre-calculation information for determining atoms arranged periodically in the pre-calculation structural model; A step of obtaining a post-calculation structural model calculated using the pre-calculation structural model as original data; A step of acquiring clustering information obtained by clustering atoms in the calculated structure model based on the pre-calculation information and atomic position information as position information of atoms in the calculated structure model; as well as A step of calculating the center of gravity position of atoms having the same clustering information based on the clustering information and the atomic position information.

12. A recording medium, which is a computer-readable and non-transitory recording medium recording a program, characterized in that: The program is a program for calculating the feature amount of a structural model, and the program causes a computer to execute the following processing: A process for obtaining a pre-computational structural model having atoms arranged periodically; A process of obtaining pre-calculation information for determining atoms arranged periodically in the pre-calculation structural model; A process of obtaining a post-calculation structural model calculated using the pre-calculation structural model as original data; A process of acquiring clustering information obtained by clustering atoms in the calculated structure model based on the pre-calculation information and atomic position information as position information of atoms in the calculated structure model; as well as A process of calculating the center of gravity positions of atoms having the same clustering information based on the clustering information and the atomic position information.

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