CALCULATION DEVICE, METHOD AND PROGRAM

Abstract

A computation device (100) for calculating a statistical property of a structural model comprises a pre-calculation structural model acquisition section (110) for acquiring a pre-calculation structural model in which atoms are periodically arranged, a pre-calculation information acquisition section (120) for acquiring pre-calculation information that determines atoms that are periodically arranged in the pre-calculation structural model, a post-calculation structural model acquisition section (130) for acquiring a post-calculation structural model that is computed using the pre-calculation structural model as source data, a post-calculation information acquisition section (140) for acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information, and atom position information.the position information of atoms in the post-calculation structure model, as well as a statistical property calculation section (150) for calculating center of gravity positions of atoms with the same cluster information based on the cluster information and the atom position information.

Description

State of the art / Field of invention

[0001] The present invention relates to a calculating device, a method and a program for calculating a statistical property of a structural model. Description of the state of the art

[0002] In recent years, the properties of materials such as batteries and electronics have become closely linked to the material's local structure. Therefore, estimating the local structural model that reproduces the measured values ​​is crucial, and this problem has been solved, for example, with RMC.

[0003] For a deeper understanding of material function, it is essential to derive statistical properties from the estimated structural model. However, the extraction of statistical properties from the estimated structural model depends on the quality of the analysis, and it is difficult to provide useful information to all analysts.

[0004] Non-patent document 1 discloses the analysis of the local structure of Ga atoms in γ-Ga₂O₃ by modeling the entire neutron scattering data using reverse Monte Carlo. A degenerate structural modeling method is described as a way to represent the modeling result by reverse Monte Carlo; this method is a method for directly representing the distribution of atoms by folding the computational cell back onto the original unit cell.

[0005] Non-patent document 2 discloses the modeling of all SrTiO3 neutron scattering data by reverse Monte Carlo to investigate a device suitable for reverse Monte Carlo. As a method for representing the probability density distribution of O atoms in a structural model after modeling, a method for displaying a projection view from a specific lattice plane is presented.

[0006] Non-patent document 3 discloses the analysis of the cation distribution by reverse Monte Carlo modeling on the complete neutron and X-ray scattering data of the cerium oxide-zirconium oxide-based composite oxide. A method similar to that used in non-patent document 1 is employed to generate a structural model after the modeling. Furthermore, a method for representing the displacement magnitudes of atoms from the initial structure in a histogram is presented. Non-patent documents 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. Crystallography 53 (2020) 1509-1518. Non-patent document 3: A. Summer et al., APL Materials. 11 (2023) 031113.

[0007] Fig. 1A and Fig. 1B are examples of a structural model and its degenerate structural model. The degenerate structural model in Fig. Figure 1B is shown enlarged. This allows the qualitative features of the structural model to be visually confirmed by transforming the structural model into a degenerate structural model. On the other hand, the center of gravity position of each atom in the degenerate structural model is an important quantitative statistical property of the structural model. However, none of the non-patent documents 1 to 3 consider the calculation of the center of gravity position, and such a value cannot yet be calculated. Brief description of the invention

[0008] As a result of intensive studies, the inventors have concluded that the center of gravity position of each atom in the degenerate structural model can be calculated by acquiring information about the position of each atom before and after the simulation, and the present invention has been completed.

[0009] The present invention was made in view of these circumstances, and one object of the present invention is to provide a calculating device, a method and a program for calculating a statistical property of a structural model.

[0010] (1) To achieve this objective, the computational device according to the present invention is a computational device for calculating a statistical property of a structural model, comprising a pre-computational structural model acquisition section for acquiring a pre-computational structural model in which atoms are periodically arranged, a pre-computational information acquisition section for acquiring pre-computational information that determines atoms that are periodically arranged in the pre-computational structural model, a post-computational structural model acquisition section for acquiring a post-computational structural model that is computed using the pre-computational structural model as source data, and a post-computational information acquisition section for acquiring cluster information obtained by clustering atoms in the post-computational structural model based on the pre-computational information.and of atom position information, which is position information of atoms in the post-calculation structure model, and a statistics property calculation section for calculating center of gravity positions of atoms with the same cluster information based on the cluster information and the atom position information.

[0011] (2) Furthermore, the calculation device according to the present invention also comprises a simulation execution section for calculating the post-calculation structural model using the pre-calculation structural model as source data, wherein the post-calculation structural model acquisition section acquires the post-calculation structural model calculated by the simulation execution section.

[0012] (3) In the calculation device according to the present invention, the simulation execution section calculates the post-calculation structural model using RMC or MD.

[0013] (4) Furthermore, the computation device also includes a simulation condition setting section for setting a size of a computation cell in RMC or MD.

[0014] (5) Furthermore, in the calculation device according to the present invention, the pre-calculation information is information about atomic coordinates in the pre-calculation structural model.

[0015] (6) Furthermore, in the calculation device according to the present invention, the statistical property calculation section calculates, in addition to the center of gravity position, displacement information regarding displacements of atoms with the same cluster information from the center of gravity positions on the basis of the cluster information and the atom position information.

[0016] (7) Furthermore, the computation device according to the present invention further comprises a display section for a degenerate structural model for displaying a degenerate structural model, in which a unitary structural model, which is calculated by subdividing the post-calculation structural model on the basis of periodic information from the pre-calculation structural model, is superimposed, and a statistics property display section for displaying a statistics property on the degenerate structural model, wherein the statistics property displayed on the degenerate structural model by the statistics property display section is the centroid position.

[0017] (8) Furthermore, the computation device according to the present invention also comprises a display section for a degenerate structural model for displaying a degenerate structural model in which a unitary structural model, which is calculated by subdividing the post-calculation structural model on the basis of periodic information from the pre-calculation structural model, is superimposed, and a statistics property display section for displaying a statistics property on the degenerate structural model, wherein the statistics property displayed on the degenerate structural model by the statistics property display section is the displacement information.

[0018] (9) Furthermore, in the calculation device according to the present invention, the display section for the degenerate structural model shows a plurality of the degenerate structural models in comparison, and the statistics property display section shows the statistics properties according to the respective degenerate structural models.

[0019] (10) Furthermore, in the calculation device according to the present invention, the display section for the degenerate structural model shows a plurality of the degenerate structural models in comparison, the statistics property display section shows the statistics properties corresponding to the respective degenerate structural models, and the statistics properties displayed on the respective degenerate structural models by the statistics property display section are the center of gravity position or the displacement information.

[0020] (11) Furthermore, the method according to the present invention is a method for calculating a statistical property of a structural model and comprises the following steps: acquiring pre-calculation information for determining periodically arranged atoms, acquiring pre-calculation information for determining periodically arranged atoms in the pre-calculation structural model, acquiring a post-calculation structural model calculated using the pre-calculation structural model as source data, acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information, and atom position information, which is position information of atoms in the post-calculation structural model, and calculating centroid positions of atoms with the same cluster information based on the cluster information and the atom position information.

[0021] (12) Furthermore, the program according to the present invention causes a computer to perform the following process: acquiring a pre-calculation structural model in which atoms are arranged periodically; acquiring pre-calculation information that determines atoms that are arranged periodically in the pre-calculation structural model; acquiring a post-calculation structural model that is computed using the pre-calculation structural model as source data; acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information; acquiring atom position information, which is position information of atoms in the post-calculation structural model; and acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information.The positional information of atoms in the post-calculation structural model is used to calculate the center of gravity positions of atoms using the same cluster information, based on the cluster information and the atom position information. Brief description of the drawings Fig. 1A and Fig. 1B are examples of a structural model and its degenerate structural model. Fig. Figure 2 is a block diagram showing an example of the configuration of the computing device. Fig. Figure 3 is a block diagram showing a modified example of the configuration of the computing device. Fig. Figure 4 is a block diagram showing a modified example of the configuration of the computing device. Fig. Figure 5 is a block diagram showing a modified example of the configuration of the computing device. Fig. Figure 6 is a block diagram showing a modified example of the configuration of the computing device. Fig. Figure 7 is a flowchart showing an example of how the computing device operates. Fig. Figure 8 is a flowchart showing a modified example of the operation of the computing device. Fig. Figure 9 is a flowchart showing a modified example of the operation of the computing device. Fig. Figure 10 is a schematic diagram showing an example of the configuration of the computation system for X-ray diffraction measurement. Fig. Figure 11 is a block diagram showing an example of the configuration of the control device and the computing device. Fig. Figure 12 is a block diagram showing a modified example of the configurations of the control device and the computation device. Fig. 13A and Fig. 13B are diagrams showing statistical properties superimposed on the degenerate structural model of Example 1. Fig. Figure 14 is a histogram showing the distribution of the average displacement amounts from the center of gravity positions of all atoms in Example 1. Fig. Figure 15 is a diagram showing the statistical properties superimposed on the degenerate structural model of Example 2. Fig. Figure 16 is a table showing the average displacement amounts from the center of gravity positions of the atoms at the respective locations of Example 2 and the standard deviations of the average displacement amounts. Fig. 17A and Fig. Figure 17B contains diagrams showing statistical properties superimposed on the degenerate structural model of Example 3. Fig. Figure 18 is a table showing the average displacement amounts from the center of gravity positions of the atoms at the respective locations of Example 3 and the standard deviation of the average displacement amounts. Detailed description of the invention

[0022] Embodiments of the present invention are described below with reference to the drawings. To facilitate understanding of the description, the same components in the respective drawings are assigned the same reference numerals, and duplicate descriptions are omitted. Design of the calculation device

[0023] The computing device 100 is configured by a computer formed by connecting a central processing unit (CPU), a read-only memory (ROM), a random access memory (RAM), and a storage device to a bus. The computing device 100 can be a PC terminal or a server in the cloud. Not only the entire device, but also parts of the device or some of its functions can be provided in the cloud. For example, the computing device 100 can be connected to a measuring device such as the X-ray diffraction device 200 via a control device 300 described below.

[0024] The computing device 100 calculates statistical properties of a structural model. The statistical properties of the structural model and the statistical properties of the degenerate structural model obtained by transforming the structural model can be considered equivalent. Fig. Figure 2 is a block diagram showing an example of the configuration of the computing device 100. The computing device 100 comprises a pre-calculation structural model acquisition section 110, a pre-calculation information acquisition section 120, a post-calculation structural model acquisition section 130, a post-calculation information acquisition section 140, and a statistical property calculation section 150. Each section can send and receive information via the control bus L. The input device 510 and the display device 520 are connected to the central processing unit of the computing device 100 via a suitable interface. The input device 510 is, for example, a keyboard or a mouse used to input data into the computing device 100.The display unit 520, for example, is a display and shows a pre-calculation structure model, pre-calculation information, a post-calculation structure model, cluster information, atom position information, a statistical property, or similar information.

[0025] The pre-calculation structural model acquisition section 110 captures a pre-calculation structural model in which atoms are arranged periodically. This structural model represents data specifying an atomic arrangement within a finite region, such as an arrangement of a finite number of atoms in a cube, cuboid, or parallel hexahedron. The pre-calculation structural model is data representing an atomic arrangement based on the crystal structure or similar structure of a sample used to measure measurement data.

[0026] The structural model to which the present invention can be applied can be generated from measurement data of any device, provided that it is a structural model generated by structural modeling where a crystal structure is the starting structure. For example, the present invention is not limited to a structural model generated from total scattering data measured with an X-ray diffraction instrument and can be applied to a structural model generated from measurement data obtained with a similar sensor. In particular, the present invention can be applied to a structural model generated, for example, from measurement data obtained from synchrotron radiation and measurement data obtained from particle beams such as neutron and electron beams.

[0027] The pre-calculation structural model acquisition section 110 can acquire the pre-calculation structural model from an external device performing the simulation if the computing device 100 does not perform the simulation to calculate a post-calculation structural model described below, using the pre-calculation structural model as source data. If the simulation execution section 160 of the computing device 100, described below, performs a simulation to calculate the post-calculation structural model using the pre-calculation structural model as source data, the pre-calculation structural model acquisition section 110 can acquire the pre-calculation structural model from the simulation execution section 160. Acquiring the pre-calculation structural model can involve labeling or user input of data into the computing device 100.The same applies to the subsequent acquisition of information from the calculating device 100.

[0028] The pre-calculation information acquisition section 120 acquires the pre-calculation information that determines periodically arranged atoms in the pre-calculation structural model.

[0029] The pre-computation information can be any information that identifies individual atoms. For example, the pre-computation information could be information about atomic coordinates in the pre-computation structural model or numbers assigned to the atoms.

[0030] The information about atomic coordinates in the pre-calculation structure model can be atomic coordinates (fractional coordinates, actual coordinates, or the like) that specify positions within the entire pre-calculation structure model. Furthermore, the information about atomic coordinates in the pre-calculation structure model can be a set of values ​​that specify the position of an atom within the pre-calculation unit structure model (cell, unit cell), which is calculated by dividing the pre-calculation structure model based on the periodic information of the pre-calculation structure model and a cell number that specifies the position within the pre-calculation unit structure model.The values ​​that specify the positions of the atoms in the pre-computation unit structure model can be atomic coordinates (fractional coordinates, actual coordinates, or similar) in the pre-computation unit structure model, or they can be numbers assigned to locations that specify the positions of the atoms in the pre-computation unit structure model.

[0031] The numbers assigned to the atoms can be stored separately as a table to define the positions of the atoms of the numbers in the entire pre-computation structural model.

[0032] The post-calculation structural model acquisition section 130 acquires the post-calculation structural model that was calculated using the pre-calculation structural model as source data. Post-calculation structural model acquisition section 130 can acquire the post-calculation structural model from an external facility performing the simulation if the computation device 100 is not performing the simulation of the post-calculation structural model calculation using the pre-calculation structural model as source data. Furthermore, if the simulation execution section 160 of the computation device 100 is performing a simulation to calculate the post-calculation structural model using the pre-calculation structural model as source data, post-calculation structural model acquisition section 130 can acquire the post-calculation structural model from the simulation execution section 160.

[0033] The post-calculation information acquisition section 140 captures cluster information obtained by clustering atoms in the post-calculation structure model based on pre-calculation information and atom position information, which is atom position information in the post-calculation structure model. The information captured by post-calculation information acquisition section 140 can be cluster information or atom position information itself, or it can be information required to calculate cluster information or atom position information. If the cluster information is not obtained directly from the pre-calculation information, or the atom position information is not obtained directly from the post-calculation structure model, post-calculation information acquisition section 140 can capture cluster information or atom position information calculated by an external entity.Furthermore, the post-calculation information acquisition section 140 can calculate the cluster information or the atom position information. In the case where the post-calculation information acquisition section 140 acquires the cluster information and the atom position information calculated by the external facility and does not include the degenerate structure model display section 170 described below, it is possible that the post-calculation structure model acquisition section 130 will not acquire the post-calculation structure model.

[0034] Cluster information is information obtained by grouping atoms identified as being in the same location within the pre-computation unit structure model. This cluster information can therefore consist of values ​​specifying the positions of atoms within the pre-computation unit structure model. It can be atom coordinates (fractional coordinates, actual coordinates, or similar) within the pre-computation unit structure model, or it can be numbers assigned to locations that indicate the positions of atoms within the pre-computation unit structure model.

[0035] The atom position information in the post-calculation structural model can be atom coordinates (fractional coordinates, actual coordinates, or similar) that specify positions throughout the post-calculation structural model. The atom position information in the post-calculation structural model can be a set of values ​​specifying the previous positions of the atoms and coordinates (vectors) specifying the magnitudes and directions of movement from those previous positions in the post-calculation structural model. The values ​​specifying the previous positions of the atoms in the post-calculation structural model can be information about the atom coordinates in the pre-calculation information or numbers assigned to the atoms. These details are as described above.

[0036] The statistical property calculation section 150 calculates the center of gravity position of an atom with the same cluster information based on the cluster information and the atom position information. The center of gravity position can be calculated by averaging the atomic coordinates of the calculated unit structure model of atoms with the same cluster information.

[0037] The statistical property calculation section 150 preferably calculates displacement information regarding the displacement from the center of mass of an atom with the same cluster information, based on the cluster information and the atom position information in addition to the center of mass position. The displacement information regarding the displacement from the center of mass position includes, for example, the volume data of the density distribution from the center of mass position, the average displacement from the center of mass positions to locations, the standard deviation thereof, or similar information. It is also possible to calculate the average displacement from the center of mass position of each atom, or the standard deviation thereof, from the average displacement from the center of mass position at each location, or the standard deviation thereof.Therefore, the average displacement from the center of gravity of each atom and the standard deviation thereof are also included in the displacement information.

[0038] Fig. Figure 3 is a block diagram showing a modified example of the configuration of the computing device 100. As in Fig. As shown in Figure 3, the computation device 100 preferably comprises a simulation execution section 160. The simulation execution section 160 computes the post-computation structural model using the pre-computation structural model as source data. The post-computation structural model is a structural model that is simulated to incorporate measurement data obtained with a sensor such as an X-ray, synchrotron, neutron, or electron beam. The simulation execution section 160 preferably secures a computational domain based on the size, shape, atomic arrangement, and similar characteristics of the pre-computation structural model and computes the post-computation structural model. The size, shape, initial atomic arrangement, and similar characteristics of the structural model can be determined by the user. The simulation execution section 160 performs the simulation in such a way that the pre-computation information is retained.For example, the simulation is performed with differentiation of individual atoms, so that the number assigned to each atom before the simulation can be confirmed even after the simulation. The same applies if an external device performs a simulation.

[0039] If the computation device 100 includes the simulation execution section 160, the post-computation structural model acquisition section captures the post-computation structural model calculated by the simulation execution section 160. If the computation device 100 includes the simulation execution section 160, the pre-computation information acquisition section 120 can capture the measurement data as pre-computation information.

[0040] The simulation-executing part preferably computes the post-calculation structural model using either RMC (Reverse Monte Carlo) or MD (Molecular Dynamics). RMC is a method for estimating a structural model that reproduces actual measured values ​​by shifting the atomic arrangement of a structural model using random numbers. RMC has a large search space and can achieve a global minimum solution, which is useful as a solution for complex optimization. Furthermore, MD is a method for determining the temporal variation of the positional data of each atom by calculating the force acting on each atom due to its potential energy and solving Newton's equation of motion.

[0041] When RMC or MD is applied to the present invention, there is a high probability that a structural model (a post-calculation structural model) will be obtained that reproduces the measurement data, and there is a high probability that a statistical property such as a center of gravity position, calculated on the basis of the structural model, will become significant for understanding the measurement data.

[0042] Fig. Figure 4 is a block diagram showing a modified example of the configuration of the computing device 100. As in Fig. As shown in Figure 4, if the computation device 100 includes the simulation execution section 160, it is preferred that the computation device also includes the simulation condition setting section 165. The simulation condition setting section 165 sets the size of the computation cell in RMC or MD. Since the accuracy of the post-computation structural model and the computation time are in conflict, the size of the computation cell is preferably set to a suitable size in accordance with the desired accuracy of the post-computation structural model. The simulation condition setting section 165 can determine the size of the computation cell based on a user-defined value, such as a computation time.

[0043] Fig. 5 or Fig. Figure 6 is a block diagram showing a modified example of the configuration of the computing device 100. As in Fig. 5 or Fig. As shown in Figure 6, the computation device 100 preferably comprises a display section for the degenerate structural model 170 and a statistical property display section 175. The display section for the degenerate structural model 170 shows a degenerate structural model obtained by overlaying the unitary structural models, which are computed by subdividing the post-computation structural model based on the periodic information of the pre-computation structural model. The displayed degenerate structural model can be a two-dimensional or a three-dimensional image. Additionally, the display can be a moving image in which the viewing direction of the degenerate structural model changes.

[0044] The statistical property display section 175 shows the statistical properties of the degenerate structural model. The displayed statistical property can be a centroid position. Furthermore, the displayed statistical properties can be displacement information relating to the displacement from the centroid position of an atom with the same cluster information. The displacement information regarding the displacement from the centroid positions includes, for example, the volume data of the density distribution from the centroid positions, the average displacement from the centroid positions at the respective locations, the standard deviation thereof, the average displacement from the centroid positions of the respective atoms, the standard deviation thereof, or similar information.

[0045] The statistical property display section 175 can show a variety of statistical properties overlaid on a degenerate structural model. It is possible for the statistical property display section 175 to show statistical properties for only some of the atoms or locations. For example, by extracting only the density distribution of ions that are likely to migrate, the paths of ionic conductors in a solid electrolyte or similar material can be visualized. This can contribute to understanding the properties of solid electrolyte batteries, materials used in fuel cells, and similar applications. It is also possible for the statistical property display section 175 to show only the statistical properties without displaying some or all of the atoms of the degenerate structural model. This is also the case when the statistical properties are displayed on the degenerate structural model.The statistics property display section 175 can present the statistics properties in the form of a table or a graph. In the block diagram of... Fig. 3. Furthermore, a display section for the degenerate structural model 170 and a statistical property display section 175 may be provided.

[0046] The display section for the degenerate structural model 170 preferably displays a plurality of degenerate structural models in comparison to one another. In this case, the statistics property display section 175 preferably displays the corresponding statistics properties for each degenerate structural model. Displaying a plurality of degenerate structural models in comparison includes displaying a plurality of degenerate structural models on one screen, automatically or manually switching a screen on which the degenerate structural model of 1 is displayed, or similar actions. The degenerate structural model displayed in contrast may be a degenerate structural model generated from the same data or a degenerate structural model generated from different data.The corresponding statistical properties displayed for each degenerate structural model can be the same or different. For example, different statistical properties can be displayed to compare them on the same degenerate structural model. Furthermore, a multitude of degenerate structural models and statistical properties, each generated by data measured under the shifted measurement conditions, can be displayed serially in a moving image.

[0047] In this way, the statistical properties of the structural model can be calculated. Additionally, the statistical properties can be overlaid on the degenerate structural model and confirmed. Procedure for calculating the center of gravity position: Description 1 of the process up to the calculation of the center of gravity position

[0048] Fig. Figure 7 is a flowchart showing an example of the operation of the computing device 100. Fig. Figure 7 shows an example of the process leading up to the calculation of center of gravity positions based on a simulation performed by an external facility for a structural model. First, the computation device 100 obtains a pre-calculation structural model (step S1). Next, pre-calculation information is acquired (step S2). Then, a post-calculation structural model is acquired (step S3). Following this, cluster information and atom position information are acquired (step S4). The center of gravity positions are then calculated (step S5), and the process concludes. After the center of gravity positions are calculated, the displacement information can be further computed. Furthermore, the post-calculation structural model, the center of gravity positions, or the displacement information can be output as needed. In this way, the center of gravity position can be calculated from the cluster information and the atom position information.

[0049] Since the simulation of the structural model is performed by an external device, the acquisition of the pre-calculation structural model, the acquisition of the pre-calculation information, and the acquisition of the post-calculation structural model can be performed in different sequences or simultaneously. Furthermore, in a case where the calculation of the cluster information and the atom position information is performed by an external device, the acquisition of the pre-calculation structural model, the acquisition of the pre-calculation information, the acquisition of the post-calculation structural model, and the acquisition of the cluster information and the atom position information can be performed in different sequences or simultaneously.In the following flowcharts, the order in which the information is recorded can be changed, as long as the statistical properties such as the center of gravity positions can be calculated. Description 2 of the process up to the calculation of the center of gravity position

[0050] Fig. Figure 8 is a flowchart showing a modified example of the operation of the computing device 100. Fig. Figure 8 shows an example of operation in the case where the computational device 100 also performs a simulation of the structural model. The following description of the flowchart details the characteristic operation, and the description of the previously described operation can be omitted. The acquisition of the pre-calculation structural model (step T1) and the acquisition of the pre-calculation information (step T2) are similar to steps S1 and S2 described above. Subsequently, the computational device 100 computes the post-calculation structural model (step T3). The post-calculation structural model is calculated as a structural model that makes the measurement data interpretable using the pre-calculation structural model as source data.

[0051] Subsequently, the processes from capturing the post-calculation structural model (step T4) to calculating the center of gravity position (step T6) are the same as the processes described above from step S3 to step S5, and the process is completed after the center of gravity position is calculated. Thus, the calculation device 100 can perform the calculation, including the calculation of the post-calculation structural model, and the series of processes can be carried out independently of the external device. Description of the process up to the display of the statistical properties in the degenerate structural model

[0052] Fig. Figure 9 is a flowchart showing a modified example of the operation of the computing device 100. Fig. Figure 9 shows an example of the operation up to the point where the statistical properties are displayed in the degenerate structural model. The operations from the acquisition of the pre-calculation structural model (step U1) to the calculation of the center of gravity position (step U6) are the same as those described above in steps T1 to T6. Subsequently, the statistical properties are displayed on the degenerate structural model (step U7). First, the post-calculation structural model is subdivided into post-calculation unit structural models based on the periodic information of the post-calculation structural model. Then, each atom of the calculated unit structural model is represented by a point, a sphere, or another suitable shape on the screen and overlaid to display the degenerate structural model. Finally, the statistical properties are overlaid on the degenerate structural model.This makes it possible to overlay statistical properties such as the center of gravity positions onto the degenerate structural model and simultaneously confirm quantitative values ​​of the statistical properties and a qualitative expression of the degenerate structural model. Overall system

[0053] The calculating device 100 according to the present invention can be configured as a calculating system 10 which, for example, includes an X-ray diffraction device. Fig. Figure 10 is a schematic diagram showing an example of the configuration of the computing system 10, which includes an X-ray diffraction device. The computing system 10 comprises a computing device 100, an X-ray diffraction device 200, and a control device 300. The X-ray diffraction device 200 directs X-rays onto a sample and forms an optical system for detecting the diffracted X-rays produced by the sample; the optical system includes a goniometer. The configuration shown in the drawings is only one example, and a variety of other configurations are possible.

[0054] The control unit 300 is connected to the X-ray diffraction device 200, controls the X-ray diffraction device 200, and processes and stores the acquired data. The computing device 100 is the computing device 100 described above. The control unit 300 and the computing device 100 are devices with a central processing unit and storage and can be PC terminals or servers in the cloud. Furthermore, not only the entire device, but also a part of the device or some functions of the device can be provided in the cloud. The input device 510, for example, is a keyboard or a mouse and is used for input to the control unit 300.The display unit 520, for example, is a display and shows measurement data, a pre-calculation structure model, pre-calculation information, a post-calculation structure model, cluster information, atom position information, a statistical property, or similar information.

[0055] By using such a computational system 10, it is possible, for example, to measure the total dispersion data of a sample, estimate a structural model (post-computational structural model) that describes the total dispersion data, and calculate a statistical property of it. Furthermore, the statistical properties can be overlaid on the degenerate structural model and displayed on it. This makes it possible to easily calculate and verify the statistical properties of the structural model.

[0056] In Fig. In Figure 10, the control unit 300 and the computational device 100 are described as the same PC. However, since, as described above, the pre-calculation structural model, the pre-calculation information, the post-calculation structural model, and atom position information can be obtained independently of the X-ray diffractometer 200 and the control unit 300 in the method according to the present invention, it is possible to calculate the statistical property such as the center of gravity position. Therefore, the computational device 100, as described in Figure 10, can be used as a PC. Fig. Figure 11 shows how a different device can be configured by the control unit. Fig. Figure 11 is a block diagram showing an example of the configuration of the control device 300 and the computing device 100. As shown in Fig. As shown in Figure 12, the computing device 100 can also be configured for some of the functions contained in the control device 300. Furthermore, the computing device 100 and the control device 300 can be configured as an integrated device. Fig. Figure 12 is a block diagram showing a modified example of the configurations of the control device 300 and the computation device 100. X-ray diffraction device

[0057] The X-ray diffraction device 200 comprises an X-ray generating section 210, which generates X-rays from an X-ray focus, i.e., an X-ray source; an optical unit 220 on the input side; a goniometer 230; a sample stage 240 on which a sample is arranged; an optical unit 250 on the output side; and a detector 260, which detects X-rays. The X-ray generating section 210, the optical unit 220 on the input side, the goniometer 230, the sample stage 240, the optical unit 250 on the output side, and the detector 260, which constitute the X-ray diffraction device 200, can be commercially available devices, so their description is omitted. Control unit

[0058] The control unit 300 is configured as a computer consisting of a central processing unit, ROM, RAM, and memory connected via a bus. The control unit 300 is connected to the X-ray diffraction device 200 and controls its operation. Additionally, the control unit 300 receives information from the X-ray diffraction device 200.

[0059] The control unit 300 comprises the control section 310, the device information storage section 320, the measurement data storage section 330, and the display section 340. Each section can send and receive information via the control bus L. If the computing device 100 and the control unit 300 have different configurations, the input device 510 and the display device 520 are also connected to the central unit of the control unit 300 via a suitable interface. In this case, the input device 510 and the display device 520 can be different from those connected to the computing device 100.

[0060] The control section 310 controls the operation of the X-ray diffraction device 200. The device information storage section 320 stores device information acquired by the X-ray diffraction device 200. This device information includes details about the X-ray diffraction device 200, such as the device name, type of radiation source, wavelength, background, and the like. Furthermore, it may include necessary information such as the shape, arrangement, type of components, composition, and absorption coefficient of a sample.

[0061] The measurement data storage section 330 stores the measurement data acquired by the X-ray diffraction device 200. This measurement data can include, for example, total scattering data. It also stores necessary information such as the type of radiation source, wavelength, background and shape, arrangement, type of components, composition, absorption coefficient of a sample, and the like. The display section 340 shows the measurement data on the display unit 520. This allows the user to confirm the measurement data. Furthermore, based on the measurement data, the user can issue instructions and labels for the control unit 300, etc. Measurement method

[0062] A sample S is placed in the X-ray diffraction device 200, and the goniometer is operated under a predetermined condition based on the control of the control unit 300. X-rays are then incident on the sample, and the diffracted X-rays produced by the sample are detected. In this way, the diffraction data is acquired. The X-ray diffraction device 200 transmits the device information, etc., and the acquired diffraction data as measurement data to the control unit 300. With respect to such measurement data, statistical properties such as the center-of-mass positions of the respective atoms of the structural model can be calculated by the computation device 100 or the computation method according to the present invention. Example 1

[0063] System 10, configured as described above, was used to measure the total variation data of Ni. This was used to calculate the structure factor S(Q) of the total variation data. Subsequently, a pre-calculation structure model was created using pre-calculation information, and the structure model's S(Q) was calculated. The structure model generation was then repeated by RMC until the degree of deviation between the S(Q) of the total variation data and the structure model's S(Q) was sufficiently small. At this point, the atomic coordinates were modified while retaining the pre-calculation information, so that the pre-calculation information for each atom was recognized. The structure model where the degree of deviation met a predefined condition was used as the post-calculation structure model.

[0064] Subsequently, using the method according to the present invention, cluster information was obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information. Atomic position information was then obtained from the post-calculation structural model. The center-of-mass positions of the atoms were then calculated using the same cluster information, based on both the cluster information and the atomic position information. Additionally, the volumetric density distribution data of the atoms at the respective locations, the average displacement from the center-of-mass positions of all atoms, and the standard deviation of the average displacement were calculated.

[0065] Fig. 13A and Fig. 13B are diagrams showing statistical properties superimposed on the degenerate structural model of Example 1. In Fig. 13A shows spherical Ni atoms arranged and depicted at the center of gravity positions. Fig. Figure 13B shows the volume data of the density distributions from the center of gravity positions in shaded representation. Fig. Figure 14 is a histogram showing the distribution of the average displacements from the center of mass positions of all atoms in Example 1. The average displacement from the center of mass positions of all 2916 atoms in the post-calculation structural model was 0.022 Å, and the standard deviation of the average displacements was 0.035 Å. The method according to the present invention enables a simple calculation of such analytical values. Example 2

[0066] The total dispersion data of α-quartz were measured in the same way as in Example 1. Additionally, as in the first embodiment, the structural model was repeatedly generated by RMC so that the degree of deviation from S(Q) decreased. When the degree of deviation met a predetermined condition, the structural model was used as the post-calculation structural model. Then, the center-of-mass position of the atoms at the respective locations, volume data of the density distribution of the atoms at the respective locations, the average displacement from the center-of-mass positions of the atoms at the respective locations, and the standard deviation of the average displacement were calculated.

[0067] Fig. Figure 15 is a diagram showing statistical properties superimposed on the degenerate structural model of Example 2. Fig. Figure 15 shows the center of gravity positions and the volume data of the density distribution at the respective atoms, which are superimposed on the degenerate structural model. Fig. Figure 16 is a table showing the average displacement and the standard deviation of the average displacements from the center of mass positions of the atoms at the respective locations of Example 2. Fig. 15 and Fig. Figure 16 shows that the average displacement from the center of gravity is greater for O than for Si. Furthermore, it can be seen that the average displacement from the center of gravity differs for each location, even for the same atom. Using the method according to the present invention, such characteristics can also be numerically confirmed for each individual location. Example 3

[0068] The total dispersion data of LCO (lithium cobalt oxide) were measured in the same way as in Example 1. Furthermore, the structural model was repeatedly generated by RMC as in Example 1, so that the degree of deviation from S(Q) decreased, and the structural model where the degree of deviation met a predefined condition was used as the post-calculation structural model. Then, the center-of-mass positions of the atoms at the respective locations, volume data of the density distribution of the atoms at the respective locations, the average displacement from the center-of-mass positions of the atoms at the respective locations, and the standard deviation of the average displacement were calculated.

[0069] Fig. 17A and Fig. 17B are diagrams showing statistical properties superimposed on the degenerate structural model of Example 3. Fig. Figure 17A shows the volume data of the density distribution of Co and O and the center of gravity positions of the respective atoms on the degenerate structural model. Fig. Figure 17B shows the volume data of the density distribution of Li and the center of gravity positions of the respective atoms on the degenerate structural model. Fig. Figure 18 is a table showing the average displacement from the center of mass positions of the atoms at respective locations and the standard deviation of the average displacement.

[0070] In the cathode material of lithium-ion batteries and solid-state batteries, both the framework structure and the distribution of the lithium ions are important. The method according to the present invention is not limited to calculating and displaying the statistical properties of all elements, but also enables the calculation and display of the elemental information to be obtained.

[0071] According to the results described above, the computational device, method, and program according to the present invention can easily calculate statistical properties such as the center of gravity position of the atoms or the locations of the structural model. Furthermore, statistical properties such as the center of gravity position can be overlaid on the degenerate structural model and displayed thereon.

[0072] It is clear that the present invention is not limited to the embodiments described above. The scope of protection of the present invention includes various modifications and equivalents encompassed by the technical concept of the present invention. Furthermore, the names, structures, shapes, numbers, positions, sizes, etc., of the components shown in the drawings serve only for illustrative purposes and may be modified accordingly.

[0073] This application claims priority over Japanese patent application 2023-143063, which was filed on September 4, 2023; reference is made hereto to the entire contents of Japanese patent application 2023-143063. List of reference symbols 10 Calculation system 100 Calculation device 110 Pre-calculation structural model acquisition section 120 Pre-calculation information acquisition section 130 Post-calculation structural model recording section 140 Post-calculation information collection section 150 Statistical Property Calculation Section 160 Simulation execution section 165 Simulation Conditions Setting Section 170 Display section for the degenerate structural model 175 Statistical property display section 200 X-ray diffraction devices 210 X-ray generation section 220 optical units on the input side 230 goniometers 240 Sample table 250 optical units on the output side 260 Detector 300 Control unit 310 Control section Section 320 on storing device information 330 Measurement data storage section 340 Display section 510 Input device 520 Display unit QUOTES INCLUDED IN THE DESCRIPTION

[0000] This list of documents cited by the applicant was automatically generated and is included solely for the reader's convenience. The list is not part of the German patent or utility model application. The DPMA accepts no liability for any errors or omissions. Cited patent literature

[0000] JP 2023-143063

[0073] Cited non-patent literature

[0000] Helen.Y. Playford et al., J. Phys. Chem. C. 118 (2014) 16188-16198

[0006] Y. Zhang, M. Eremenko, V. Krayzman, M.G. Tucker, I. Levin, J. Appl. Crystallography 53 (2020) 1509-1518

[0006] A. Summer et al., APL Materials. 11 (2023) 031113

[0006]

Claims

[1] Calculation device for calculating a statistical property of a structural model, comprising: a pre-calculation structural model acquisition section for acquiring a pre-calculation structural model in which atoms are periodically arranged, a pre-calculation information acquisition section for acquiring pre-calculation information that determines atoms periodically arranged in the pre-calculation structural model, a post-calculation structural model acquisition section for acquiring a post-calculation structural model calculated using the pre-calculation structural model as source data, a post-calculation information acquisition section for acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information and atom position information, which is position information of atoms in the post-calculation structural model, and a statistical property calculation section for calculating center-of-mass positions of atoms with the same cluster information based on the cluster information and the atom position information. [2] The calculation device according to claim 1, further comprising a simulation execution section for calculating the post-calculation structural model using the pre-calculation structural model as source data, wherein the post-calculation structural model acquisition section acquires the post-calculation structural model calculated by the simulation execution section. [3] The calculation apparatus according to claim 2, wherein the simulation execution section calculates the post-calculation structural model using RMC or MD. [4] The calculation device according to claim 3, further comprising a simulation condition setting section for setting a size of a calculation cell in RMC or MD. [5] The calculation device according to any one of claims 1 to 4, wherein the pre-calculation information is information about the atomic coordinates in the pre-calculation structural model. [6] The calculation device according to any one of claims 1 to 5, wherein the statistical property calculation section calculates, in addition to the center of gravity position, displacement information regarding the displacements of atoms having the same cluster information from the center of gravity positions based on the cluster information and the atom position information. [7] Calculation device according to one of claims 1 to 6, further comprising: a degenerate structural model display section for displaying a degenerate structural model over which a unit structural model calculated by dividing the post-calculation structural model based on periodic information of the pre-calculation structural model is superimposed, and a statistical property display section for displaying a statistical property on the degenerate structural model, wherein the statistical property displayed on the degenerate structural model by the statistical property display section is the center of gravity position. [8] The computing device according to claim 6, further comprising: a degenerate structural model display section for displaying a degenerate structural model over which a unit structural model calculated by dividing the post-calculation structural model based on periodic information of the pre-calculation structural model is superimposed, and a statistical property display section for displaying a statistical property on the degenerate structural model, wherein the statistical property displayed on the degenerate structural model by the statistical property display section is the displacement information. [9] The calculation apparatus according to claim 7, wherein the degenerate structural model display section displays a plurality of the degenerate structural models in comparison, and the statistical property display section displays the statistical properties corresponding to the respective degenerate structural models. [10] Calculation device according to claim 8, wherein the degenerate structural model display section displays a variety of degenerate structural models for comparison, the statistical property display section displays the statistical properties corresponding to the respective degenerate structural models, and the statistical properties displayed on the respective degenerate structural models by the statistical property display section is the center of gravity position or the displacement information. [11] A method for calculating a statistical property of a structural model, comprising the following steps: Capturing a pre-computational structural model in which atoms are arranged periodically, Acquiring pre-computational information that determines atoms that are periodically arranged in the pre-computational structural model, Capturing a post-calculation structural model calculated using the pre-calculation structural model as source data, Acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information and atom position information which is position information of atoms in the post-calculation structural model, and Calculate center of mass positions of atoms with the same cluster information based on the cluster information and the atom position information. [12] Program for calculating a statistical property of a structural model that causes a computer to perform the following process: Capturing a pre-computational structural model in which atoms are arranged periodically, Acquiring pre-computational information that determines atoms that are periodically arranged in the pre-computational structural model, Capturing a post-calculation structural model calculated using the pre-calculation structural model as source data, Acquiring cluster information obtained by clustering atoms in the post-calculation structural model based on the pre-calculation information and atom position information which is position information of atoms in the post-calculation structural model, and Calculate center of mass positions of atoms with the same cluster information based on the cluster information and the atom position information.

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