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

Cheng, Jianli; Luo, Jian; Yang, Kesong

doi:10.1016/j.commatsci.2018.08.029

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

Journal Article · Mon Aug 27 00:00:00 EDT 2018 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2018.08.029· OSTI ID:1563983

^[1]; Luo, Jian ^[1]; Yang, Kesong ^[1]

Univ. of California San Diego, La Jolla, CA (United States)

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 non-cubic input structure. This framework has two useful features: (i) it can calculate all the CSL matrices for generating CSL from a given Sigma (Σ) 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, Σ value, rotation axis, and grain boundary plane. Here, 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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1563983

Journal Information:: Computational Materials Science, Vol. 155, Issue C; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 25 works

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