[S4] S4.機能コアの材料科学 III(2)

[S4.27] 界面モデリングを効率化するためのソフトウェアの開発と応用

*謝 耀枢¹、柴田 基洋¹、溝口 照康¹ (1. Institute of Industrial Science)

キーワード：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.