Calculation device, method, and program

Abstract

To provide a calculation device, a method, and a program that calculate the feature quantity of a structural model.SOLUTION: A calculation device 100 calculates the feature quantity of a structural model, and comprises: a pre-calculation structural model acquisition unit 110 that acquires a pre-calculation structural model in which atoms are periodically arranged; a pre-calculation information acquisition unit 120 that acquires pre-calculation information specifying the atoms periodically arranged in the pre-calculation structural model; a post-calculation structural model acquisition unit 130 that acquires a post-calculation structural model calculated by using the pre-calculation structural model as original data; a post-calculation information acquisition unit 140 that acquires cluster information obtained by clustering the atoms in the post-calculation structural model on the basis of the pre-calculation information, and atom position information that is information on the positions of the atoms in the post-calculation structural model; and a feature quantity calculation unit 150 that calculates the positions of center of gravity of the atoms having the same cluster information on the basis of the cluster information and the atom position information.SELECTED DRAWING: Figure 2

Description

[Technical field]

[0001] The present invention relates to a computing device, a method, and a program for calculating a feature quantity of a structural model. [Background technology]

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

[0003] To gain a deeper understanding of the functions of materials, it is essential to extract features from estimated structural models. However, the extraction of features from estimated structural models depends on the analyst's level of expertise, and it has been difficult to provide useful information to all analysts.

[0004] Non-Patent Document 1 analyzes the local structure of Ga atoms in γ-Ga2O3 by performing modeling using the reverse Monte Carlo method on neutron total scattering data. As a method for displaying the modeling results using the reverse Monte Carlo method, a degenerate structure model has been reported, which is a method for directly displaying the distribution of atoms by folding back the calculation cell to the original unit cell.

[0005] Non-Patent Document 2 reports on modeling of neutron total scattering data of SrTiO3 by the reverse Monte Carlo method in order to examine an apparatus suitable for the reverse Monte Carlo method. As a method for displaying the probability density distribution of O atoms in a structural model after modeling, a method of displaying it as a projection from a certain lattice plane has been reported.

[0006] Non-Patent Document 3 performs modeling using the reverse Monte Carlo method on neutron and X-ray total scattering data of a ceria-zirconia composite oxide to analyze the distribution of cations. The method of displaying the structural model after modeling is the same as that of Non-Patent Document 1. Furthermore, as a method of expressing the amount of atomic displacement, a method of displaying the amount of displacement from the initial structure in a histogram has been reported. [Prior art documents] [Non-patent literature]

[0007] [Non-Patent Document 1] Helen.Y. Playford et al., J. Phys. Chem. C. 118 (2014) 16188-16198. [Non-Patent Document 2] Y. Zhang, M. Eremenko, V. Krayzman, MG Tucker, I. Levin, J. Appl. Crystallogr. 53 (2020) 1509-1518. [Non-Patent Document 3] A. Summer et al., APL Materials. 11 (2023) 031113. Summary of the Invention [Problem to be solved by the invention]

[0008] 1(a) and (b) are examples of a structural model and its degenerate structural model, respectively. The degenerate structural model in FIG. 1(b) is enlarged in size. In this way, by converting the structural model into the degenerate structural model, the qualitative features of the structural model can be visually confirmed. On the other hand, the center of gravity position of each atom in the degenerate structural model is an important value as a quantitative feature of the structural model. However, none of Non-Patent Documents 1 to 3 takes into consideration the calculation of the center of gravity position, and such a value has not been able to be calculated until now.

[0009] As a result of extensive research, the inventors discovered that by making it possible to obtain information on the position of each atom before and after a simulation, it is possible to calculate the position of the center of gravity of each atom in a degenerate structure model, and thus completed the present invention.

[0010] The present invention has been made in consideration of the above circumstances, and has an object to provide a calculation device, a method, and a program for calculating feature quantities of a structural model. [Means for solving the problem]

[0011] (1) In order to achieve the above object, a computing device of the present invention is a computing device that calculates features of a structural model, and is characterized by comprising: a pre-calculation structural model acquisition unit that acquires a pre-calculation structural model in which atoms are periodically arranged; a pre-calculation information acquisition unit that acquires pre-calculation information that identifies the periodically arranged atoms in the pre-calculation structural model; a post-calculation structural model acquisition unit that acquires a post-calculation structural model calculated using the pre-calculation structural model as original data; a post-calculation information acquisition unit that acquires cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information and atomic position information that is position information of atoms in the post-calculation structural model; and a feature calculation unit that calculates center of gravity positions of atoms having the same cluster information based on the cluster information and the atomic position information.

[0012] (2) Furthermore, the computing device of the present invention is characterized in that it further includes a simulation execution unit that calculates the post-calculation structural model using the pre-calculation structural model as original data, and the post-calculation structural model acquisition unit acquires the post-calculation structural model calculated by the simulation execution unit.

[0013] (3) In the calculation device of the present invention, the simulation execution unit calculates the post-calculation structural model by an RMC method or an MD method.

[0014] (4) The computing device of the present invention is characterized by further comprising a simulation condition setting unit that sets the size of a computational cell in the RMC method or the MD method.

[0015] (5) In the computing device of the present invention, the pre-calculation information is information on atomic coordinates in the pre-calculation structural model.

[0016] (6) In the computing device of the present invention, the feature calculation unit calculates, in addition to the center of gravity position, displacement information regarding displacements from the center of gravity position of atoms having the same cluster information based on the cluster information and the atomic position information.

[0017] (7) Furthermore, the computing device of the present invention further includes a reduced structure model display unit that displays a reduced structure model obtained by overlaying a unit structure model calculated by dividing the post-calculation structural model based on periodic information of the pre-calculation structural model, and a feature display unit that displays a feature on the reduced structure model, wherein the feature displayed by the feature display unit on the reduced structure model is the center of gravity position.

[0018] (8) Furthermore, the computing device of the present invention further includes a degenerate structure model display unit that displays a degenerate structure model obtained by overlaying a unit structure model calculated by dividing the post-calculation structural model based on periodic information of the pre-calculation structural model, and a feature display unit that displays a feature on the degenerate structure model, wherein the feature displayed by the feature display unit on the degenerate structure model is the displacement information.

[0019] (9) In the computing device of the present invention, the reduced structure model display unit displays a plurality of the reduced structure models in a comparative manner, and the feature display unit displays the corresponding feature on each of the reduced structure models.

[0020] (10) In the computing device of the present invention, the reduced structure model display unit displays a plurality of the reduced structure models in a comparative manner, the feature display unit displays the corresponding feature on each of the reduced structure models, and the feature displayed by the feature display unit on each of the reduced structure models is the center of gravity position or the displacement information.

[0021] (11) Also, a method of the present invention is a method for calculating a feature of a structural model, comprising the steps of: acquiring a pre-calculation structural model in which atoms are periodically arranged; acquiring pre-calculation information that identifies the periodically arranged atoms in the pre-calculation structural model; acquiring a post-calculation structural model calculated using the pre-calculation structural model as original data; acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information, and atomic position information that is position information of atoms in the post-calculation structural model; and calculating center positions of atoms having the same cluster information based on the cluster information and the atomic position information.

[0022] (12) Furthermore, a program of the present invention is a program for calculating features of a structural model, the program causing a computer to execute the following processes: obtaining a pre-calculation structural model in which atoms are periodically arranged; obtaining pre-calculation information that identifies the periodically arranged atoms in the pre-calculation structural model; obtaining a post-calculation structural model calculated using the pre-calculation structural model as original data; obtaining cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information and atomic position information that is position information of atoms in the post-calculation structural model; and calculating center positions of atoms having the same cluster information based on the cluster information and the atomic position information. [Brief description of the drawings]

[0023] [Figure 1](a) and (b) are examples of a structural model and its reduced structural model, respectively. [Diagram 2] FIG. 1 is a block diagram showing an example of a configuration of a computing device. [Diagram 3] FIG. 13 is a block diagram showing a modified example of the configuration of the computing device. [Figure 4] FIG. 13 is a block diagram showing a modified example of the configuration of the computing device. [Diagram 5] FIG. 13 is a block diagram showing a modified example of the configuration of the computing device. [Figure 6] FIG. 13 is a block diagram showing a modified example of the configuration of the computing device. [Figure 7] 10 is a flowchart illustrating an example of an operation of the computing device. [Figure 8] 10 is a flowchart showing a modified example of the operation of the computing device. [Figure 9] 10 is a flowchart showing a modified example of the operation of the computing device. [Figure 10] FIG. 1 is a conceptual diagram showing an example of the configuration of a calculation system for X-ray diffraction measurement. [Figure 11] FIG. 2 is a block diagram showing an example of a configuration of a control device and a computing device. [Figure 12] FIG. 13 is a block diagram showing a modified example of the configuration of the control device and the computing device. [Figure 13] 13A and 13B are diagrams showing feature amounts superimposed on the degenerate structure model of the first embodiment. [Figure 14] 1 is a histogram showing the distribution of the average displacement amounts from the center of gravity positions of all atoms in Example 1. [Figure 15] FIG. 13 is a diagram showing feature amounts superimposed on a reduced structure model according to the second embodiment. [Figure 16] 1 is a table showing the average displacement amount from the center of gravity position of atoms at each site in Example 2, and the standard deviation of the average displacement amount. [Figure 17] 13A and 13B are diagrams showing feature amounts superimposed on the degenerate structure model of the third embodiment. [Figure 18] 1 is a table showing the average displacement amount from the center of gravity position of atoms at each site in Example 3, and the standard deviation of the average displacement amount. DETAILED DESCRIPTION OF THE PREFERRED EMBODIMENTS

[0024] Next, an embodiment of the present invention will be described with reference to the drawings. In order to facilitate understanding of the description, the same reference numerals are used to refer to the same components in each drawing, and duplicated description will be omitted.

[0025] [Embodiment] [Computing device] The computing device 100 is configured by a computer having a CPU (Central Processing Unit), a ROM (Read Only Memory), a RAM (Random Access Memory), and a memory connected to a bus. The computing device 100 may be a PC terminal or a server on the cloud. In addition to the entire device, some of the devices or some functions within the device may be provided on the cloud. The computing device 100 may be connected to a measurement device such as an X-ray diffraction device 200 via a control device 300 described later.

[0026] The computing device 100 calculates the feature amount of the structural model. The feature amount of the structural model and the feature amount of the reduced structural model obtained by converting the structural model may be regarded as the same. FIG. 2 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 amount calculation unit 150. Each unit can transmit and receive information via a control bus L. The input device 510 and the display device 520 are connected to the CPU of the computing device 100 via an appropriate interface. 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 amount.

[0027] The pre-calculation structural model acquisition unit 110 acquires a pre-calculation structural model in which atoms are periodically arranged. The structural model is data showing the atomic arrangement in a finite area, for example, showing the arrangement of a finite number of atoms in a cube, a rectangular parallelepiped, or a parallelepiped. The pre-calculation structural model is data on the atomic arrangement based on the crystal structure of the sample from which the measurement data was measured.

[0028] The structural model to which the present invention can be applied may be a structural model created based on measurement data from any device, as long as it is a structural model created by structural modeling with a crystal structure as the initial structure. For example, the present invention is not limited to a structural model created based on total scattering data measured by an X-ray diffraction device, but can be applied to a structural model created based on measurement data measured by a probe similar thereto. Specifically, the present invention can be applied to a structural model created based on measurement data from synchrotron radiation, or measurement data from particle beams such as neutron beams and electron beams.

[0029] When the computing device 100 does not perform a simulation for calculating a post-calculation structural model, which will be described later, using the pre-calculation structural model as source data, the pre-calculation structural model acquisition unit 110 may acquire the pre-calculation structural model from an external device that performs the simulation. In addition, when a simulation execution unit 160, which will be described later, of the computing device 100 performs a simulation for calculating a post-calculation structural model, which will be described later, using the pre-calculation structural model as source data, the pre-calculation structural model acquisition unit 110 may acquire the pre-calculation structural model from the simulation execution unit 160. The acquisition of the pre-calculation structural model may be performed by a user specifying or inputting data to the computing device 100. The same applies to the subsequent acquisition of information of the computing device 100.

[0030] The pre-calculation information acquisition unit 120 acquires pre-calculation information that identifies periodically arranged atoms in the pre-calculation structural model. The pre-calculation information may be any information that identifies individual atoms. For example, the pre-calculation information may be information on atomic coordinates in the pre-calculation structural model, or may be numbers assigned to atoms.

[0031] The information on atomic coordinates in the pre-calculation structure model may be atomic coordinates (fractional coordinates, actual coordinates, etc.) indicating a position within the entire pre-calculation structure model. Furthermore, the information on atomic coordinates in the pre-calculation structure model may be a pair of a value indicating the position of an atom within a pre-calculation unit structure model (cell, unit lattice) calculated by dividing the pre-calculation structure model based on the periodic information of the pre-calculation structure model, and a cell number indicating the position of the pre-calculation unit structure model within the pre-calculation structure model. The value indicating the position of an atom within the pre-calculation unit structure model may be atomic coordinates (fractional coordinates, actual coordinates, etc.) within the pre-calculation unit structure model, or may be a number assigned to a site indicating the position of an atom within the pre-calculation unit structure model.

[0032] The numbers assigned to the atoms may be stored separately as a table showing the position of the atom with that number in the entire pre-calculation structural model.

[0033] The post-calculation structural model acquisition unit 130 acquires a post-calculation structural model calculated using the pre-calculation structural model as original data. When the computing device 100 does not perform a simulation to calculate the post-calculation structural model using the pre-calculation structural model as original data, the post-calculation structural model acquisition unit 130 may acquire the post-calculation structural model from an external device that performs the simulation. Furthermore, when the simulation execution unit 160 of the computing device 100 performs a simulation to calculate the post-calculation structural model using the pre-calculation structural model as original data, the post-calculation structural model acquisition unit 130 may acquire the post-calculation structural model from the simulation execution unit 160.

[0034] The post-calculation information acquisition unit 140 acquires cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information, and atomic position information, which is position information of atoms in the post-calculation structural model. The information acquired by the post-calculation information acquisition unit 140 may be the cluster information or the atomic position information itself, or may be information necessary for calculating the cluster information or the atomic position information. When the cluster information cannot be obtained directly from the pre-calculation information or the atomic position information cannot be obtained directly from the post-calculation structural model, the post-calculation information acquisition unit 140 may acquire the cluster information or the atomic position information calculated by an external device. The post-calculation information acquisition unit 140 may calculate the cluster information or the atomic position information. When the post-calculation information acquisition unit 140 acquires the cluster information and the atomic position information calculated by an external device and does not include the degenerate structural model display unit 170 described later, the post-calculation structural model acquisition unit 130 may not acquire the post-calculation structural model.

[0035] The cluster information is information obtained by clustering atoms that are recognized to be at the same site in the pre-calculation unit structure model according to the pre-calculation information as belonging to the same cluster. Therefore, the cluster information may be a value indicating the position of an atom in the pre-calculation unit structure model. The cluster information may be atomic coordinates (fractional coordinates, actual coordinates, etc.) in the pre-calculation unit structure model, or a number assigned to a site indicating the position of an atom in the pre-calculation unit structure model.

[0036] The atomic position information in the post-calculation structural model may be atomic coordinates (fractional coordinates, actual coordinates, etc.) indicating a position within the entire post-calculation structural model. The atomic position information in the post-calculation structural model may be a pair of a value indicating the original position of the atom and a coordinate (vector) indicating the amount of movement or direction from the original position in the post-calculation structural model. The value indicating the original position of the atom in the post-calculation structural model may be atomic coordinate information in the pre-calculation information, or may be a number assigned to the atom. Details of these are as described above.

[0037] The feature calculation unit 150 calculates the center of gravity of atoms having the same cluster information based on the cluster information and the atomic position information. The center of gravity can be calculated by averaging the atomic coordinates of the post-calculation unit structure models of atoms having the same cluster information.

[0038] In addition to the centroid position, the feature calculation unit 150 preferably calculates displacement information regarding the displacement from the centroid position of atoms having the same cluster information based on the cluster information and the atomic position information. The displacement information regarding the displacement from the centroid position is, for example, volume data of the density distribution from the centroid position, the average displacement from the centroid position for each site, and its standard deviation. The average displacement from the centroid position for each atom and its standard deviation can also be calculated from the average displacement from the centroid position for each site and its standard deviation. Therefore, the average displacement from the centroid position for each atom and its standard deviation are also included in the displacement information.

[0039] FIG. 3 is a block diagram showing a modified example of the configuration of the computing device 100. As shown in FIG. 3, the computing device 100 preferably includes a simulation execution unit 160. The simulation execution unit 160 calculates a post-calculation structure model using a pre-calculation structure model as original data. The post-calculation structure model is a structure model that is simulated so as to be able to explain measurement data actually measured with a probe such as an X-ray, a synchrotron radiation, a neutron beam, or an electron beam. The simulation execution unit 160 preferably secures a calculation area based on the size, shape, atomic arrangement, etc. of the pre-calculation structure model, and calculates the post-calculation structure model. The size, shape, initial atomic arrangement, etc. of the pre-calculation structure model may be configured to be specified by the user. The simulation execution unit 160 executes a simulation so that pre-calculation information is retained. For example, the simulation is executed while distinguishing each atom so that the number assigned to each atom before the simulation can be confirmed after the simulation. The same applies when an external device executes the simulation.

[0040] When the computing device 100 includes the simulation execution unit 160, the post-calculation structural model acquisition unit acquires the post-calculation structural 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.

[0041] The simulation execution unit preferably calculates the post-calculation structural model using the RMC (Reverse Monte Carlo) method or the MD (molecular dynamics) method. The RMC method is a method of estimating a structural model that reproduces the actual measured values ​​by moving the atomic arrangement of a given structural model using random numbers. The RMC method has a wide search space and can obtain a global minimum solution, making it effective as a method for solving complex optimization problems. The MD method is a method of obtaining the force acting on each atom from potential energy and acquiring the time change in the position information of each atom by solving Newton's equation of motion.

[0042] By applying the RMC method or the MD method to the present invention, it is highly likely that a structural model (post-calculation structural model) that reproduces the measurement data can be obtained, and the feature quantities calculated based on the structural model, such as the center of gravity position, are likely to be meaningful values ​​for understanding the measurement data.

[0043] FIG. 4 is a block diagram showing a modified example of the configuration of the computing device 100. As shown in FIG. 4, when the computing device 100 includes the simulation execution unit 160, it is preferable that the computing device 100 includes a simulation condition setting unit 165. The simulation condition setting unit 165 sets the size of a computational cell in the RMC method or the MD method. Since the size of the computational cell is in a trade-off relationship between the accuracy of the computational structural model and the computation time, it is preferable to set an appropriate size according to the accuracy of the target computational structural model. The simulation condition setting unit 165 may set the size of the computational cell based on a value such as the computation time specified by the user.

[0044] Fig. 5 or 6 is a block diagram showing a modified example of the configuration of the calculation device 100. As shown in Fig. 5 or 6, the calculation device 100 preferably includes a degenerate structure model display unit 170 and a feature quantity display unit 175. The degenerate structure model display unit 170 displays a degenerate structure model in which a unit structure model calculated by dividing a post-calculation structure model based on periodic information of a pre-calculation structure model is superimposed. The displayed degenerate structure model may be a two-dimensional image or a three-dimensional image. Also, it may be a moving image in which the direction in which the degenerate structure model is viewed changes.

[0045] The feature display unit 175 displays the feature on the degenerate structure model. The feature to be displayed may be the center of gravity. The feature to be displayed may also be displacement information related to the displacement from the center of gravity of atoms having the same cluster information. The displacement information related to the displacement from the center of gravity is, for example, volume data of density distribution from the center of gravity, the average displacement from the center of gravity for each site, its standard deviation, the average displacement from the center of gravity for each atom, its standard deviation, etc.

[0046] The feature display unit 175 may display a plurality of feature quantities superimposed on one degenerate structure model. The feature display unit 175 may display only the feature quantities of some atoms or sites. For example, by extracting only the density distribution of ions that are easy to move, the path of an ion conductor such as a solid electrolyte can be visualized. This contributes to understanding the characteristics of materials used in batteries and fuel cells that use solid electrolytes. The feature display unit 175 may display only the feature quantities without displaying some or all atoms of the degenerate structure model. This case is also included in the case of displaying the feature quantities on the degenerate structure model. The feature display unit 175 may display the feature quantities as a table or graph. The block diagram of FIG. 3 may further include a degenerate structure model display unit 170 and a feature display unit 175.

[0047] It is preferable that the degenerate structure model display unit 170 displays a plurality of degenerate structure models in a comparative manner. In this case, it is preferable that the feature display unit 175 displays corresponding features on each degenerate structure model. Displaying a plurality of degenerate structure models in a comparative manner includes displaying a plurality of degenerate structure models on one screen, automatically or manually switching and displaying a screen on which one degenerate structure model is displayed, and the like. The degenerate structure models displayed in a comparative manner may be degenerate structure models created from the same data, or may be degenerate structure models created from different data. The corresponding features displayed on each degenerate structure model may be the same feature, or may be different feature. For example, different feature values ​​can be displayed on the same degenerate structure model for comparison. Also, for example, a plurality of degenerate structure models and feature values ​​created with data measured under different measurement conditions can be continuously displayed in a moving image.

[0048] In this way, the feature quantities of the structural model can be calculated. In addition, the feature quantities can be displayed superimposed on the reduced structural model for confirmation.

[0049] [How to calculate the center of gravity] (Explanation of the flow for calculating the center of gravity position 1) FIG. 7 is a flowchart showing an example of the operation of the computing device 100. FIG. 7 shows an example of the operation up to the calculation of the centroid position based on the simulation of the structural model performed by an external device. First, the computing device 100 acquires a pre-calculation structural model (step S1). Next, it acquires pre-calculation information (step S2). Next, it acquires a post-calculation structural model (step S3). Next, it acquires cluster information and atomic position information (step S4). Then, it calculates the centroid position (step S5) and ends. After the calculation of the centroid position, it may further calculate displacement information. Also, it may output the post-calculation structural model, the centroid position, or the displacement information as necessary. In this way, it is possible to calculate the centroid position from the cluster information and the atomic position information.

[0050] In this flow, since the simulation of the structural model is performed by an external device, the order of obtaining the pre-calculation structural model, the pre-calculation information, and the post-calculation structural model may be different, or may be performed simultaneously. In addition, when the calculation of the cluster information and the atomic position information is performed by an external device, the order of obtaining the pre-calculation structural model, the pre-calculation information, the post-calculation structural model, the cluster information, and the atomic position information may be different, or may be performed simultaneously. In the subsequent flow charts, the order of obtaining information may be changed as long as the feature amount such as the center of gravity position can be calculated.

[0051] (Explanation of the flow for calculating the center of gravity position 2) FIG. 8 is a flowchart showing a modified example of the operation of the calculation device 100. FIG. 8 shows an example of the operation of the calculation device 100 to simulate a structural model. In the following explanation of the flowchart, characteristic operations will be explained in detail, and explanations of operations that have already been explained may be omitted. Acquisition of a pre-calculation structural model (step T1) and acquisition of pre-calculation information (step T2) are similar to the above steps S1 and S2. Next, the calculation device 100 calculates a 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 the original data.

[0052] Next, the steps from obtaining the post-calculation structural model (step T4) to calculating the center of gravity position (step T6) are the same as steps S3 to S5 described above, and end after the calculation of the center of gravity position. This allows the calculation device 100 to perform the calculation of the post-calculation structural model and a series of processes to be performed without any relation to an external device.

[0053] (Explanation of the flow up to displaying features in a reduced structure model) FIG. 9 is a flowchart showing a modified example of the operation of the computing device 100. FIG. 9 shows an example of the operation up to displaying the feature on the degenerate structure model. From obtaining the pre-calculation structure model (step U1) to calculating the center of gravity position (step U6), the steps are the same as those from step T1 to step T6. Then, the feature is displayed on the degenerate structure model (step U7). First, the calculation structure model is divided into calculation unit structure models based on the periodic information of the calculation structure model. Next, each atom of the calculation unit structure model is expressed as a point, a sphere, or other appropriate shape on the screen, and the degenerate structure model is displayed by superimposing the atoms. Then, the feature is superimposed on the degenerate structure model. This allows the feature such as the center of gravity position to be superimposed on the degenerate structure model, and the quantitative value of the feature and the qualitative expression of the degenerate structure model can be confirmed at the same time.

[0054] [Entire system] The computing device 100 of the present invention can be configured as a computing system 10 including, for example, an X-ray diffraction device. FIG. 10 is a conceptual diagram showing an example of the configuration of the computing system 10 including an X-ray diffraction device. The computing system 10 includes the computing device 100, an X-ray diffraction device 200, and a control device 300. The X-ray diffraction device 200 configures an optical system that irradiates an X-ray on a sample and detects diffracted X-rays generated from the sample, and the optical system includes a goniometer. Note that the configuration shown in the figure is an example, and various other configurations can be adopted.

[0055] 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 acquired data. The calculation device 100 is the calculation device 100 described above. The control device 300 and the calculation device 100 are devices equipped with a CPU and memory, and may be PC terminals or servers on the cloud. In addition to the entire device, some devices or some functions within the device may be provided 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, cluster information, atomic position information, feature amount, etc.

[0056] 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 (post-calculation structural model) that explains the total scattering data, and calculate its feature quantities. It is also possible to display the feature quantities superimposed on the degenerate structural model. As a result, the feature quantities of the structural model can be easily calculated and confirmed.

[0057] In FIG. 10, 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 acquire the pre-calculation structural model, pre-calculation information, post-calculation structural model, and atomic position information, and calculate the feature amount such as the center of gravity position, regardless of the X-ray diffraction device 200 and the control device 300. Therefore, as shown in FIG. 11, the calculation device 100 may 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 calculation device 100. Also, as shown in FIG. 12, the calculation device 100 may be configured as a part of the function included in the control device 300. Also, the calculation device 100 and the control device 300 may be configured as an integrated device. FIG. 12 is a block diagram showing a modified example of the configuration of the control device 300 and the calculation device 100.

[0058] [X-ray diffraction equipment] The X-ray diffraction apparatus 200 includes an X-ray generation unit 210 that generates X-rays from an X-ray focus, i.e., an X-ray source, an incident side optical unit 220, a goniometer 230, a sample stage 240 on which a sample is placed, an exit side optical unit 250, and a detector 260 that detects X-rays. The X-ray generation unit 210, the incident side optical unit 220, the goniometer 230, the sample stage 240, the exit side optical unit 250, and the detector 260 that configure the X-ray diffraction apparatus 200 may be general components, and therefore a description thereof will be omitted.

[0059] [Control device] The control device 300 is configured by a computer having a CPU, a ROM, a RAM, and a memory connected to a bus. The control device 300 is connected to the X-ray diffraction device 200 and controls the operation of the X-ray diffraction device 200. The control device 300 also receives information from the X-ray diffraction device 200.

[0060] 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 send and receive information via a control bus L. When the calculation device 100 and the control device 300 have 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 those connected to the calculation device 100.

[0061] The control unit 310 controls the operation of the X-ray diffraction apparatus 200. The apparatus information storage unit 320 stores apparatus information acquired from the X-ray diffraction apparatus 200. The apparatus information includes information about the X-ray diffraction apparatus 200, such as the apparatus name, type of radiation source, wavelength, background, etc. In addition, necessary information such as the shape, arrangement, type of constituent elements, composition, and absorption coefficient of the sample may be included.

[0062] The measurement data storage unit 330 stores the measurement data acquired from the X-ray diffraction device 200. The measurement data may include, for example, total scattering data. Furthermore, the measurement data may include necessary information such as the type of radiation source, wavelength, background, shape and arrangement of the sample, type of constituent elements, composition, and absorption coefficient. The display unit 340 displays the measurement data on the display device 520. This allows the user to check the measurement data. Also, the user can give instructions and designations to the control device 300 based on the measurement data.

[0063] [Measurement method] A sample S is placed in the X-ray diffraction device 200, and a goniometer is driven under predetermined conditions under 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. As a result, diffraction data is acquired. The X-ray diffraction device 200 transmits device information and the acquired diffraction data to the control device 300 as measurement data. From such measurement data, the calculation device 100 or calculation method of the present invention can calculate feature quantities such as the center of gravity position of each atom of the structural model.

[0064] [Example] Example 1 The total scattering data of Ni was measured using the system 10 configured as described above. Using this, the structure factor S(Q) of the total scattering data was calculated. Next, a pre-calculation structural model was created to which pre-calculation information was given, and S(Q) of the structural model was calculated. Next, the creation of the structural model was repeated using the RMC method until the deviation between S(Q) of the total scattering data and S(Q) of the structural model became sufficiently small. At this time, the atomic coordinates were changed while the pre-calculation information was maintained so that the pre-calculation information of each atom could be known. The structural model when the deviation satisfied the predetermined conditions was defined as the post-calculation structural model.

[0065] Next, using the method of the present invention, atoms in the post-calculation structural model were clustered based on the pre-calculation information to obtain cluster information. Atomic position information was also obtained from the post-calculation structural model. Then, the center of gravity positions of atoms having the same cluster information were calculated based on the cluster information and the atomic position information. Also, volume data of the density distribution of atoms at each site, the average displacement from the center of gravity positions of all atoms, and the standard deviation of the average displacement were calculated.

[0066] 13(a) and 13(b) are diagrams showing the degenerate structure model of Example 1 with feature quantities superimposed thereon. FIG. 13(a) shows a spherical Ni atom arranged at the center of gravity. FIG. 13(b) shows volume data of density distribution from the center of gravity in shading. FIG. 14 is a histogram showing the distribution of average displacement from the center of gravity of all atoms in Example 1. The average displacement from the center of gravity of all 2916 atoms in the post-calculation structure model was 0.022 Å, and the standard deviation of the average displacement was 0.035 Å. The method of the present invention can easily calculate such analytical values.

[0067] Example 2 The total scattering data of α-quartz was measured in the same manner as in Example 1. Also, in the same manner as in Example 1, the creation of a structural model was repeated by the RMC method so as to reduce the deviation of S(Q), and the structural model when the deviation satisfied a predetermined condition was used as the post-calculation structural model. Then, using the method of the present invention, the center of gravity position of the atoms at each site, volume data of the density distribution of the atoms at each site, the average displacement from the center of gravity position of the atoms at each site, and the standard deviation of the average displacement were calculated.

[0068] FIG. 15 is a diagram showing the degenerate structure model of Example 2 with the feature amount superimposed thereon. FIG. 15 shows the degenerate structure model with the center of gravity position of each atom and the volume data of the density distribution superimposed thereon. FIG. 16 is a table showing the average displacement from the center of gravity position of the atoms at each site of Example 2 and the standard deviation of the average displacement. According to FIG. 15 and FIG. 16, it can be seen that the average displacement from the center of gravity position 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 position differs for each site. The method of the present invention can also confirm such features for each site by numerical values.

[0069] Example 3 As in Example 1, total scattering data of LCO (lithium cobalt oxide) was measured. As in Example 1, the structure model was repeatedly created by the RMC method so that the deviation of S(Q) was small, and the structure model when the deviation satisfied a predetermined condition was used as the post-calculation structure model. Then, using the method of the present invention, the center of gravity position of the atoms at each site, volume data of the density distribution of the atoms at each site, the average displacement from the center of gravity position of the atoms at each site, and the standard deviation of the average displacement were calculated.

[0070] 17(a) and (b) are diagrams showing the degenerate structure model of Example 3 with feature amounts superimposed thereon. FIG. 17(a) shows the degenerate structure model with the center of gravity of each atom and volume data of the density distribution of Co and O superimposed thereon. FIG. 17(b) shows the degenerate structure model with the center of gravity of each atom and volume data of the density distribution of Li superimposed thereon. FIG. 18 is a table showing the average displacement from the center of gravity of atoms at each site and the standard deviation of the average displacement amount.

[0071] In the positive electrode material and all-solid-state electrolyte of Li-ion batteries, both the skeletal structure and the distribution of Li ions are important. The method of the present invention not only calculates and displays the feature amounts of all elements, but also calculates and displays only the element information that is desired to be extracted.

[0072] As a result, the computing device, method, and program of the present invention can easily calculate feature quantities such as the center of gravity of atoms or sites of a structural model. In addition, the feature quantities such as the center of gravity can be displayed superimposed on the degenerate structural model.

[0073] It goes without saying that the present invention is not limited to the above-described embodiment. The scope of the present invention covers various modifications and equivalents included in the technical idea of ​​the present invention. In addition, the names, structures, shapes, numbers, positions, sizes, etc. of the components shown in each drawing are for convenience of explanation and may be changed as appropriate. [Explanation of symbols]

[0074] 10. Computing Systems 100 Computing equipment 110 Pre-calculation structural model acquisition section 120 Pre-calculation information acquisition part 130 Post-calculation structural model acquisition section 140 Post-calculation information acquisition unit 150 Feature Calculation Unit 160 Simulation Execution Unit 165 Simulation condition setting section 170 Reduced structure model display 175 Feature display section 200 X-ray Diffraction Instrument 210 X-ray Generator 220 Incident optical unit 230 Goniometer 240 Sample stage 250 Output optical unit 260 Detector 300 Control device 310 Control section 320 Device information storage unit 330 Measurement data storage unit 340 Display section 510 Input Device 520 Display device

Claims

1. A calculation device for calculating a feature quantity of a structural model, a pre-calculation structural model acquisition unit for acquiring a pre-calculation structural model in which atoms are periodically arranged; a pre-calculation information acquisition unit that acquires pre-calculation information that identifies periodically arranged atoms in the pre-calculation structural model; a post-calculation structural model acquisition unit that acquires a post-calculation structural model calculated using the pre-calculation structural model as original data; a post-calculation information acquiring unit that acquires cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information, and atomic position information that is position information of atoms in the post-calculation structural model; a feature calculation unit that calculates center of gravity positions of atoms having the same cluster information based on the cluster information and the atomic position information.

2. a simulation execution unit that calculates the post-calculation structural model using the pre-calculation structural model as source data, 2. The computing device according to claim 1, wherein the post-calculation structural model acquisition unit acquires the post-calculation structural model calculated by the simulation execution unit.

3. 3. The calculation device according to claim 2, wherein the simulation execution unit calculates the post-calculation structural model by an RMC method or an MD method.

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

5. 2. The calculation apparatus according to claim 1, wherein the pre-calculation information is information on atomic coordinates in the pre-calculation structural model.

6. 2. The computing device according to claim 1, wherein the feature calculation unit calculates, in addition to the center of gravity position, displacement information regarding displacements from the center of gravity position of atoms having the same cluster information based on the cluster information and the atomic position information.

7. a reduced structure model display unit that displays a reduced structure model obtained by superimposing unit structure models calculated by dividing the post-calculation structural model based on periodic information of the pre-calculation structural model; a feature display unit that displays a feature on the reduced structure model, 7. The computing device according to claim 1, wherein the feature displayed by the feature display unit on the reduced structure model is the center of gravity position.

8. a reduced structure model display unit that displays a reduced structure model obtained by superimposing unit structure models calculated by dividing the post-calculation structural model based on periodic information of the pre-calculation structural model; a feature display unit that displays a feature on the reduced structure model, 7. The computing device according to claim 6, wherein the feature displayed by the feature display unit on the reduced structure model is the displacement information.

9. the reduced structure model display unit displays a plurality of the reduced structure models in a comparative manner; 8. The computing device according to claim 7, wherein the feature display unit displays the corresponding feature on each of the reduced structure models.

10. the reduced structure model display unit displays a plurality of the reduced structure models in a comparative manner; the feature display unit displays the corresponding feature on each of the reduced structure models; 9. The computing device according to claim 8, wherein the feature amount displayed by the feature amount display unit on each of the reduced structure models is the center of gravity position or the displacement information.

11. A method for calculating a feature amount of a structural model, comprising the steps of: obtaining a pre-computational structural model in which atoms are periodically arranged; obtaining pre-computation information that identifies periodically arranged atoms in the pre-computation structural model; A step of obtaining a post-calculation structural model calculated using the pre-calculation structural model as original data; acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information, and atomic position information which is position information of atoms in the post-calculation structural model; and calculating a center of gravity position of an atom having the same cluster information based on the cluster information and the atomic position information.

12. A program for calculating a feature amount of a structural model, obtaining a pre-calculation structural model in which atoms are periodically arranged; obtaining pre-calculation information that identifies 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 acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information, and atomic position information which is position information of atoms in the post-calculation structural model; and calculating, based on the cluster information and the atomic position information, the center of gravity positions of atoms having the same cluster information.

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