Self-interstitial structures in body-centred-cubic W studied by molecular dynamics simulation
M H Carlberg; E P Münger; L Hultman; M H Carlberg; Department of Physics and Measurement Technology, Linköping Institute of Technology, S-58183 Linköping, Sweden; E P Münger; Department of Physics and Measurement Technology, Linköping Institute of Technology, S-58183 Linköping, Sweden; L Hultman; Department of Physics and Measurement Technology, Linköping Institute of Technology, S-58183 Linköping, Sweden
Журнал:
Journal of Physics: Condensed Matter
Дата:
1999-08-30
Аннотация:
This paper reports a simulation study of the detailed structure of an interstitial in a body-centred-cubic (bcc) metal, tungsten (W), using molecular dynamics and the embedded-atom method. Several distinct configurations can be discerned, including the well-known split-interstitial 011 dumb-bell. The 111 crowdion is also observed, as is a set of similar, one-dimensional, defect configurations. These are grouped into a proposed classification scheme, in which the traditional crowdion is revealed as part of a whole family. The defect energies of the various configurations are computed, and comparisons are made with bcc iron (Fe) results. The 011 dumb-bell is the energetically most favourable configuration in W. It is found to have a radius of approximately one W lattice constant, 3.16 Å.
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