Computer simulation of the interaction of carbon atoms with self-interstitial clusters in α-iron

K. Tapasa, A. V. Barashev, D. J. Bacon, Yu N. Osetsky

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33 Scopus citations

Abstract

Static and dynamic properties of clusters of self-interstitial atoms and their complexes with carbon (C) atoms in α-iron are studied by molecular dynamics method using a pairwise interatomic potential for iron-carbon interaction and a many-body potential for iron. The effect of C atoms on the configuration, stability and migration of frac(1, 2) 〈 1 1 1 〉, frac(1, 2) 〈 1 1 0 〉 and 〈1 0 0〉 interstitial clusters is investigated. In the framework of the simple model of interstitial solute used here, C atoms enhance the relative stability of 〈1 0 0〉 over frac(1, 2) 〈 1 1 1 〉 clusters, but not enough to explain their common occurrence under irradiation. Clusters of seven interstitials or smaller are able to co-migrate with C atoms with a reduced mobility compared with pure iron. Bigger clusters have dislocation structure and are immobilised: C migrates along the core of their periphery as in the core of a straight edge dislocation. C dissociates from all clusters at high enough temperature.

Original languageEnglish
Pages (from-to)52-61
Number of pages10
JournalJournal of Nuclear Materials
Volume361
Issue number1
DOIs
StatePublished - Mar 31 2007

Funding

K.T. would like to thank the Science Service Division of the Ministry of Science and Technology, Thailand, for providing a studentship grant. The research was supported by a research grant from the UK Engineering and Physical Sciences Research Council; grant PERFECT (F160-CT-2003-508840) under programme EURATOM FP-6 of the European Commission; and partly by the Division of Materials Sciences and Engineering and the Office of Fusion Energy Sciences, US Department of Energy, under contract DE-AC05-00OR22725 with UT-Battelle, LLC.

Keywords

  • C0100
  • D0100
  • I0100
  • I0500
  • M0200

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