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Influence of the dislocation core on the glide of the 1/2 111 {110} edge dislocation in bcc-iron: An embedded atom method study
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SYSNO ASEP 0435454 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Influence of the dislocation core on the glide of the 1/2 111 {110} edge dislocation in bcc-iron: An embedded atom method study Author(s) Haghighat, S.M.H. (DE)
von Pezold, J. (DE)
Race, C. P. (DE)
Kormann, F. (DE)
Friák, Martin (UFM-A) RID, ORCID
Neugebauer, J. (DE)
Raabe, D. (DE)Number of authors 7 Source Title Computational Materials Science. - : Elsevier - ISSN 0927-0256
Roč. 87, MAY (2014), s. 274-282Number of pages 8 s. Publication form Print - P Language eng - English Country NL - Netherlands Keywords Molecular dynamics ; Edge dislocation ; Core structure ; Dislocation glide ; Iron Subject RIV BM - Solid Matter Physics ; Magnetism Institutional support UFM-A - RVO:68081723 UT WOS 000333972700036 DOI 10.1016/j.commatsci.2014.02.031 Annotation Four commonly used embedded atom method potentials for bcc-Fe by Ackland et al. (1997), Mendelev et al. (2003), Chiesa et al. (2009) and Malerba et al. (2010) are critically evaluated with respect to their description of the edge dislocation core structure and its dynamic behavior. Our results allow us to quantify the transferability of the various empirical potentials in the study of the 1/2 111 {110} edge dislocation core structure and kinetics. Specifically, we show that the equilibrium dislocation core structure is a direct consequence of the shape of the extended gamma surface. We further find that there is a strong correlation between the structure of the edge dislocation core and its glide stress. An in depth analysis of the dislocation migration results reveals that the dominant migration mechanism is via progressing straight line segments of the dislocation. This is further confirmed by the excellent qualitative agreement of nudged elastic band calculations of the Peierls barrier with the dynamically determined critical shear stresses. Workplace Institute of Physics of Materials Contact Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Year of Publishing 2015
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