Generating Periodic Grain Boundary Structures: Algorithm and Open-Source Python Library
Abstract
An algorithm implemented in an open-source python library was developed for building periodic coincidence site lattice (CSL) grain boundary models in a universal fashion. The software framework aims to generate tilt and twist grain boundaries from cubic and tetragonal crystals for ab-initio and classical atomistic simulation. This framework has two useful features: i) it can calculate all the CSL matrices for generating CSL from a given Sigma ({\Sigma}) value and rotation axis, allowing the users to build the specific CSL and grain boundary models; ii) it provides a convenient command line tool to enable high-throughput generation of tilt and twist grain boundaries by assigning an input crystal structure, {\Sigma} value, rotation axis, and grain boundary plane. The developed algorithm in the open-source python library is expected to facilitate studies of grain boundary in materials science. The software framework is available on the website: aimsgb.org.
Cite
@article{arxiv.1807.01393,
title = {Generating Periodic Grain Boundary Structures: Algorithm and Open-Source Python Library},
author = {Jianli Cheng and Jian Luo and Kesong Yang},
journal= {arXiv preprint arXiv:1807.01393},
year = {2018}
}
Comments
13 pages, 7 figures, 1 table