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Imeall : a computational framework for the calculation of the atomistic properties of grain boundaries
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Lambert, H., Fekete, Adam, Kermode, James R. and De Vita, A. (2018) Imeall : a computational framework for the calculation of the atomistic properties of grain boundaries. Computer Physics Communications, 232 . pp. 256-263. doi:10.1016/j.cpc.2018.04.029 ISSN 0010-4655.
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Official URL: http://dx.doi.org/10.1016/j.cpc.2018.04.029
Abstract
We describe the Imeall package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with a programmable application interface to interatomic potential calculators. The database adopts a general indexing system that allows storing arbitrary grain boundary structures for any crystalline material. The usefulness of the Imeall package is demonstrated by computing, storing, and analysing relaxed grain boundary structures for a dense range of low index orientation axis symmetric tilt and twist boundaries in -iron for various interatomic potentials. The package’s capabilities are further demonstrated by carrying out automated structure generation, dislocation analysis, interstitial site detection, and impurity segregation energies across the grain boundary range. All computed atomistic properties are exposed via a web framework, providing open access to the grain boundary repository and the analytic tools suite.
Item Type: | Journal Article | ||||||||||||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Grain boundaries -- Databases, Grain boundaries -- Software, Polycrystals | ||||||||||||||||||
Journal or Publication Title: | Computer Physics Communications | ||||||||||||||||||
Publisher: | Elsevier Science BV | ||||||||||||||||||
ISSN: | 0010-4655 | ||||||||||||||||||
Official Date: | November 2018 | ||||||||||||||||||
Dates: |
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Volume: | 232 | ||||||||||||||||||
Page Range: | pp. 256-263 | ||||||||||||||||||
DOI: | 10.1016/j.cpc.2018.04.029 | ||||||||||||||||||
Status: | Peer Reviewed | ||||||||||||||||||
Publication Status: | Published | ||||||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||||||||||||
Date of first compliant deposit: | 3 August 2018 | ||||||||||||||||||
Date of first compliant Open Access: | 3 August 2018 | ||||||||||||||||||
RIOXX Funder/Project Grant: |
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