JP-2026076036-A - Information processing methods, information processing systems, and programs

JP2026076036AJP 2026076036 AJP2026076036 AJP 2026076036AJP-2026076036-A

Abstract

[Problem] To provide an information processing method that can improve the efficiency of searching for crystal structures. [Solution] In the information processing method performed by the information processing device 100, elemental information da relating to two or more elements is acquired (step S10), and a first element set containing one or more elements and a second element set containing one or more elements are generated by classifying the two or more elements based on predetermined conditions (step S20), and a second crystal structure is generated by arranging one or more elements contained in the second element set in a first crystal structure composed of one or more elements contained in the first element set (steps S30, S40), and output information dc relating to the second crystal structure is output (step S50). [Selection Diagram] Figure 8

Inventors

若杉健介

Assignees

パナソニックＩＰマネジメント株式会社

Dates

Publication Date: 20260511
Application Date: 20241023

Claims (12)

An information processing method performed by an information processing device, Obtain elemental information for two or more elements, By classifying the two or more elements mentioned above based on predetermined conditions, a first element set containing one or more elements and a second element set containing one or more elements are generated. A second crystal structure is generated by arranging the one or more elements contained in the second element set into a first crystal structure composed of the one or more elements contained in the first element set. Output information regarding the second crystal structure, Information processing methods.
The second crystal structure described above is an inorganic crystal structure or an ionic crystal structure. The information processing method according to claim 1.
The second crystal structure described above is a low-symmetry structure. The information processing method according to claim 1.
The aforementioned predetermined conditions include the condition of separating the two or more elements into anions and cations. The information processing method according to claim 1.
The one or more elements included in the first element set are anions, In the generation of the second crystal structure described above, further, A highly symmetrical structure composed of the aforementioned anions is generated as the first crystal structure. The information processing method according to claim 4.
In the generation of the second crystal structure, The second crystal structure is generated by arranging one or more of the elements included in the second element collection into each of the multiple vacancies included in the first crystal structure. The information processing method according to claim 1.
In the generation of the second crystal structure, An optimization process is performed on the arrangement of one or more elements included in the second element set. The information processing method according to claim 6.
In the generation of the second crystal structure described above, further, The first crystal structure is generated by arranging one or more of the elements included in the first element set according to the first space group. The information processing method according to claim 1.
In the generation of the second crystal structure, The one or more candidate second space groups for the first space group are restricted from N second space groups (where N is an integer greater than or equal to 2) to M second space groups (where M is an integer satisfying 1 < M < N), and one second space group included in the M second space groups is used as the first space group. The information processing method according to claim 8.
An acquisition unit that acquires elemental information for two or more types of elements, A classification unit that generates a first element set containing one or more elements and a second element set containing one or more elements by classifying the two or more elements based on predetermined conditions, A generating unit that generates a second crystal structure by arranging the one or more elements contained in the second element set in a first crystal structure composed of the one or more elements contained in the first element set, An output unit that outputs output information relating to the second crystal structure, An information processing system equipped with the following features.
An acquisition unit that acquires elemental information for two or more types of elements, It includes an output unit that outputs first image information and second image information to a display unit for display, The aforementioned first image information is, The first crystal structure is composed of one or more elements from the two or more elements mentioned above that are included in the first element set. The second image information is, The second crystal structure is characterized in which one or more elements from the two or more elements mentioned above are arranged in the first crystal structure. Information processing system.
Obtain elemental information for two or more elements, By classifying the two or more elements mentioned above based on predetermined conditions, a first element set containing one or more elements and a second element set containing one or more elements are generated. A second crystal structure is generated by arranging the one or more elements contained in the second element set into a first crystal structure composed of the one or more elements contained in the first element set. Output information regarding the second crystal structure, A program that causes a computer to perform a task.

Description

This disclosure relates, for example, to a technique for processing the crystal structure of a material. Conventionally, a material creation method for exploring new crystal structures that realize desired material functions has been proposed as an information processing method (see, for example, Patent Document 1). In this material creation method, the material creation apparatus first generates a current generation crystal structure set as the initial structure by randomly determining the coordinates of the lattice vectors, atomic positions, etc. Random numbers are used for this determination. Then, the material creation apparatus generates the crystal structure of an inorganic material using this current generation crystal structure set, a regression model, and a genetic algorithm. Japanese Patent Publication No. 2018-10428 Figure 1 shows an example of the external configuration of an information processing system in an embodiment.Figure 2 is a block diagram showing an example of the functional configuration of an information processing device in an embodiment.Figure 3 is a schematic diagram illustrating a specific example of processing performed by the information processing device in the embodiment.Figure 4 shows the Wyckoff position.Figure 5 is a diagram illustrating the processing of the information processing device in the embodiment until the first crystal structure is generated.Figure 6 is a diagram illustrating the processing of the information processing device in the embodiment, from the generation of the first crystal structure to the generation of the second crystal structure.Figure 7 is a diagram illustrating the output of the information processing device in the embodiment.Figure 8 is a flowchart showing an example of the processing operation of the information processing device in the embodiment.Figure 9 is a flowchart showing an example of the processing operation of the first generation unit in the embodiment.Figure 10 is a flowchart showing an example of the processing operation of the second generation unit in the embodiment.Figure 11 is a diagram illustrating the symmetries of 230 space groups.Figure 12 shows another example of the input reception screen in the embodiment. (Knowledge leading to this disclosure) The inventors have found that the following problems arise with respect to the material creation method described in Patent Document 1, which is listed in the "Background Art" section. In the material creation method described in Patent Document 1, as mentioned above, atomic positions are determined randomly. As a result, in the crystal structure generated by this material creation method, multiple atoms may be in close proximity. Furthermore, the more atoms contained in the crystal structure, the higher the probability of those atoms being in close proximity. Here, when multiple atoms in a crystal structure are too close together, the energy of that crystal structure tends to diverge, making it difficult to appropriately evaluate the energy of that crystal structure. In other words, even if a crystal structure is generated, it is not possible to perform an energy evaluation to obtain the physical properties of that crystal structure, and the crystal structure is rejected. Therefore, the material creation method described in Patent Document 1 has the problem of low efficiency in generating crystal structures whose physical properties can be evaluated, making it difficult to efficiently search for crystal structures. Therefore, the information processing method according to the first aspect of this disclosure is an information processing method performed by an information processing device, which acquires elemental information relating to two or more elements, generates a first element set containing one or more elements and a second element set containing one or more elements by classifying the two or more elements based on predetermined conditions, generates a second crystal structure by arranging the one or more elements contained in the second element set in a first crystal structure composed of the one or more elements contained in the first element set, and outputs output information relating to the second crystal structure. As a result, when a second crystal structure containing two or more elements is generated, the remaining one or more elements from that second or more element are arranged within the first crystal structure, which is composed of one or more elements from that second or more element. In other words, the second crystal structure is generated by using the first crystal structure as a framework. Therefore, the possibility of the two or more elements in the second crystal structure being too close together can be suppressed. As a result, an energetically stable second crystal structure, i.e., a second crystal structure whose physical properties can be evaluated, can be efficiently generated. Therefore, the crystal structure can be efficiently explored. Furt