Title:
結晶構造算出方法、結晶構造算出プログラムおよび結晶構造算出装置
Document Type and Number:
Japanese Patent JP7381055
Kind Code:
B2
Abstract:
To provide a crystal structure calculation method capable of precisely calculating the crystal structure of a target substance, a crystal structure calculation program, and a crystal structure calculation device.SOLUTION: The crystal structure calculation method includes the steps of: sequentially changing an initial crystal structure of a target substance, which includes a lattice vector variable representing a reciprocal lattice vector of a unit lattice and an atomic position variable representing a position vector of each unit cell in the unit lattice of each atom, within a range of Cartesian product set of lattice vector variable and atomic position variable of target substance; calculating a free energy of a pair of modified lattice vector variable and atomic position variable; and in the continuous function of free energy whose domain is a continuous subset satisfying formula (1) among the Cartesian products, calculating the pair of lattice vector variable and the atomic position variable of the target substance based on whether or not the calculated free energy is the minimum.SELECTED DRAWING: Figure 1
Inventors:
Hiroyuki Matsui
Application Number:
JP2019150697A
Publication Date:
November 15, 2023
Filing Date:
August 20, 2019
Export Citation:
Assignee:
Yamagata University
International Classes:
G01N23/20; G16C60/00
Domestic Patent References:
| JP2000011025A | ||||
| JP2013509126A |
Other References:
RandSpg:An open-source program for generatinf atomistic crystal structures with specific spacegroups,Computer Physics Communications,Elsevier B.V.,2016年12月21日,doi: 10.17632/v2nzgmpd37.1
Virtual hexagonal and multi-scale operator for fuzzy rank order testure classification using one-dimensional generalised Fourier analysis,IEEE Conference Proceedings,Vol. 2016, No. ICPR,2016年,pp. 2018-20240,doi: 10.1109/ICPR.2016.7899933
Virtual hexagonal and multi-scale operator for fuzzy rank order testure classification using one-dimensional generalised Fourier analysis,IEEE Conference Proceedings,Vol. 2016, No. ICPR,2016年,pp. 2018-20240,doi: 10.1109/ICPR.2016.7899933
Attorney, Agent or Firm:
Patent Attorney Corporation Ebisu International Patent Office
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