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  DIST: A dislocation-simulation toolkit

Pei, Z. (2018). DIST: A dislocation-simulation toolkit. Computer Physics Communications, 233, 44-50. doi:10.1016/j.cpc.2018.06.021.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0001-E7C9-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0002-16AF-1
Genre: Journal Article

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 Creators:
Pei, Zongrui1, 2, Author              
Affiliations:
1Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA, persistent22              
2Ab Initio Thermodynamics, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society, ou_1863338              

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Free keywords: C++ (programming language); Dislocations (crystals); Edge dislocations; Mechanical properties; Stacking faults, Atomistic dislocation; Effective algorithms; Generalized stacking faults; Metallic material; Simulation; Simulation toolkits; Structural applications; Toolkit, Computer software
 Abstract: Dislocations are important defects determining the mechanical properties in metallic materials for structural applications. In order to simulate dislocations, either generalized stacking faults (GSFs) or atomistic dislocation structures need to be constructed firstly. So far there is a lack of light toolkit to help easily generate supercells with GSFs or dislocations. Easy-to-use independent tools to generate any screw or edge dislocations in any crystal structures, will reduce the barrier for dislocation simulations and probably attract more beginners to embark on such mechanical-properties related simulations. Based on an effective algorithm we develop a toolkit for dislocation simulations using Python, a computer language that is readily available in almost all operation systems. Besides, this toolkit also includes tools for multi-scale Peierls–Nabarro modeling of dislocations with gamma surfaces as the key input information. This part is written in C++ language. © 2018

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Language(s): eng - English
 Dates: 2018-07-032018-12
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1016/j.cpc.2018.06.021
BibTex Citekey: Pei2018
 Degree: -

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Title: Computer Physics Communications
Source Genre: Journal
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Publ. Info: Amsterdam : Elsevier B.V.
Pages: - Volume / Issue: 233 Sequence Number: - Start / End Page: 44 - 50 Identifier: ISSN: 0010-4655
CoNE: https://pure.mpg.de/cone/journals/resource/954925392326