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Dynamics of self-interstitial structures in body-centred-cubic W studied by molecular dynamics simulation
Linköping University, Department of Physics, Chemistry and Biology.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, The Institute of Technology.
Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics.ORCID iD: 0000-0002-2837-3656
2000 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 12, no 1, 79-86 p.Article in journal (Refereed) Published
Abstract [en]

This study concerns a molecular dynamics (MD) simulation, using the embedded-atom method (EAM), of the self-diffusion of an interstitial in the bcc metal tungsten (W) at 2000 K. It is found that the interstitial moves only along (111) diagonals and that the switches to other nonparallel directions take place through a two-dimensional process. The (011) dumb-bell is central to this process. Movement along the (111) diagonals takes place through (111) crowdions occupying 2-6 lattice sites. The probabilities of a direction switch and a move are 0.249 and 0.751, respectively. Translating the complicated movement mechanism into the simple picture of interstitial hopping between lattice points, the diffusion velocity is calculated to be 520 m s(-1), and the activation energy for the interstitial self-diffusion is calculated to be 0.54 eV/interstitial.

Place, publisher, year, edition, pages
2000. Vol. 12, no 1, 79-86 p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-49881OAI: oai:DiVA.org:liu-49881DiVA: diva2:270777
Available from: 2009-10-11 Created: 2009-10-11 Last updated: 2017-12-12

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Münger, PeterHultman, Lars

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