Title:
METHOD FOR SEARCHING FOR DIFFUSION PATH
Document Type and Number:
Japanese Patent JP2021005345
Kind Code:
A
Abstract:
To provide a method for searching for a diffusion path which can efficiently search for a diffusion path of atoms in crystals.SOLUTION: There is provided a method for searching for a diffusion path, the method including: an initial structure setting step of setting positions of a plurality of atoms included in crystals used to find a diffusion path; a calculation step of performing a molecular kinetics calculation by using the atoms, of which positions have been set in the initial structure setting step; an analysis step of conducting a main component analysis of coordinate data of the atoms obtained in the calculation step and obtaining a direction in which the atoms can easily move; a structure model creation step of creating a plurality of structure models located in the direction in which the atoms can easily move, from a result of the analysis step; and a diffusion path searching step of searching the plurality of structure models created in the structure model creating step for the diffusion path of the atoms.SELECTED DRAWING: Figure 2
Inventors:
NISHIHARA YASUTAKA
Application Number:
JP2019120369A
Publication Date:
January 14, 2021
Filing Date:
June 27, 2019
Export Citation:
Assignee:
SUMITOMO METAL MINING CO
International Classes:
G16C20/30; G06F30/10; G06F30/20
Attorney, Agent or Firm:
Tadashige Ito
Tadahiko Ito
Tadahiko Ito