Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures

JL Cheng and J Luo and KS Yang, COMPUTATIONAL MATERIALS SCIENCE, 155, 92-103 (2018).

DOI: 10.1016/j.commatsci.2018.08.029

An algorithm implemented in an open-source python library was developed for building periodic grain boundary models in a universal fashion. The software framework, aimsgb, aims to generate tilt and twist grain boundaries from an input cubic or non-cubic crystal structure for ab- initio and classical atomistic simulation. It can output a coincidence site lattice (CSL) grain boundary for a cubic input structure and a non- CSL grain boundary for a noncubic input structure. 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:

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