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Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures
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DOI：10.1016/j.commatsci.2018.08.029.png)
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Abstract
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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: aimsgb.org.
Keywords:
Grain boundary
Coincidence site lattice
Open-source
Software
O-lattice
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