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

Abstract

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.

Authors:
ORCiD logo [1];  [1];  [1]
  1. Univ. of California San Diego, La Jolla, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1563983
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 155; Journal Issue: C; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; Grain boundary; Coincidence site lattice; Open-source; Software; O-lattice

Citation Formats

Cheng, Jianli, Luo, Jian, and Yang, Kesong. Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures. United States: N. p., 2018. Web. doi:10.1016/j.commatsci.2018.08.029.
Cheng, Jianli, Luo, Jian, & Yang, Kesong. Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures. United States. https://doi.org/10.1016/j.commatsci.2018.08.029
Cheng, Jianli, Luo, Jian, and Yang, Kesong. Mon . "Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures". United States. https://doi.org/10.1016/j.commatsci.2018.08.029. https://www.osti.gov/servlets/purl/1563983.
@article{osti_1563983,
title = {Aimsgb: An algorithm and open-source python library to generate periodic grain boundary structures},
author = {Cheng, Jianli and Luo, Jian and Yang, Kesong},
abstractNote = {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.},
doi = {10.1016/j.commatsci.2018.08.029},
url = {https://www.osti.gov/biblio/1563983}, journal = {Computational Materials Science},
issn = {0927-0256},
number = C,
volume = 155,
place = {United States},
year = {2018},
month = {8}
}

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Figures / Tables:

FIG. 1 FIG. 1: Σ5[001] grain boundary structures of cubic SrTiO 3. (a) 5[001]/(130), (b) 5[001]/(120), and (c) 5[001]/(001). The former two structures are tilted grain boundaries, and the third one is twisted grain boundary in this and subsequent two figures.

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