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

[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.