A brute-force code searching for cell of non-identical displacement for CSL grain boundaries and interfaces

Published: 10 January 2022| Version 1 | DOI: 10.17632/wzy67jd56d.1


Atomic simulation of coincidence-site lattice (CSL) grain boundaries (GBs) and interfaces is of importance for understanding GBs in polycrystalline materials and for making functional films. A common process of high-throughput simulation for CSL GBs and interfaces is to explore rigid body translation (RBT) of one crystal respect to the other. Cell of non-identical displacement (CNID) is the minimum cell including all non-identical RBTs in the GB or interface plane and is important for effective sampling. This work proposes an algorithm to compute the CNID of any two-dimensional CSL GB or interface based on a reciprocity relation between the displacement shift complete (DSC) and CSL.



Condensed Matter Physics, Computational Physics, Atomic Structure, Grain Boundary