Počet záznamů: 1
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 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Influence of the dislocation core on the glide of the 1/2 111 {110} edge dislocation in bcc-iron: An embedded atom method study Tvůrce(i) 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)Celkový počet autorů 7 Zdroj.dok. Computational Materials Science. - : Elsevier - ISSN 0927-0256
Roč. 87, MAY (2014), s. 274-282Poč.str. 8 s. Forma vydání Tištěná - P Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova Molecular dynamics ; Edge dislocation ; Core structure ; Dislocation glide ; Iron Vědní obor RIV BM - Fyzika pevných látek a magnetismus Institucionální podpora UFM-A - RVO:68081723 UT WOS 000333972700036 DOI 10.1016/j.commatsci.2014.02.031 Anotace 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. Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2015
Počet záznamů: 1