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

doi:https://doi.org/10.1016/j.commatsci.2018.08.029

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:

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

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

Publication Date:: 2018-08-27

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.

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                    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

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                    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.

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@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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Journal Article:

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Accepted Manuscript (DOE)

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https://doi.org/10.1016/j.commatsci.2018.08.029

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Cited by: 3 works

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Figures / Tables:

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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TABLE A2: Part 1(p. 9)

TABLE A2: Part 2(p. 10)

TABLE 2A: Part 3(p. 11)

TABLE 2A: Part 4(p. 12)

TABLE 2A: Part 5(p. 13)

Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.

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