日本金属学会2022年秋期(第171回)講演大会

Presentation information

公募シンポジウム講演

[S4] S4.New Materials Science On Nanoscale Structures and Functions of Crystal Defect Cores, III(2)

Thu. Sep 22, 2022 1:00 PM - 4:45 PM Rm. H (D32,3Flr. Build.D)

Chair:Ken Niwa(Nagoya University)

1:55 PM - 2:10 PM

[S4.27] Development and application of software for effective crystal interface modeling

*Yaoshu XIE1, Kiyou Shibata1, Teruyasu Mizoguchi1 (1. Institute of Industrial Science)

Keywords:crystalline interfaces、coincident site lattice、interface structure optimization、rigid body translation、Monte-Carlo method

This work presents a python code developed to construct bicrystal model of interfaces consisting of any two lattices, and to provide effective tools to accelerate the energy minimization processes.

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