2026-10-16T01:27:30Z https://data.mendeley.com/oai

oai:data.mendeley.com/wzy67jd56d.1 2022-01-10T17:21:02Z

Ballantyne, John A brute-force code searching for cell of non-identical displacement for CSL grain boundaries and interfaces Mendeley Data 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 Xie, Yaoshu Shibata, Kiyou Mizoguchi, Teruyasu Dataset doi:10.17632/wzy67jd56d.1 oai:data.mendeley.com/wzy67jd56d.1 MIT License http://opensource.org/licenses/MIT https://data.mendeley.com/datasets/wzy67jd56d 2022-01-10T17:21:02Z