Self-interstitial atom defects in bcc transition metals: Group-specific trends
- EURATOM/UKAEA Fusion Association, Culham Science Centre, Oxfordshire OX14 3DB (United Kingdom)
- Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)
We present an investigation of systematic trends for the self-interstitial atom (SIA) defect behavior in body-centered cubic (bcc) transition metals using density-functional calculations. In all the nonmagnetic bcc metals the most stable SIA defect configuration has the <111> symmetry. Metals in group 5B of the periodic table (V, Nb, Ta) have significantly different energies of formation of the <111> and <110> SIA configurations, while for the group 6B metals (Cr, Mo, W) the two configurations are linked by a soft bending mode. The relative energies of SIA defects in the nonmagnetic bcc metals are fundamentally different from those in ferromagnetic bcc {alpha}-Fe. The systematic trend exhibited by the SIA defect structures in groups 5B and 6B transition metals correlates with the observed thermally activated mobility of SIA defects.
- OSTI ID:
- 20787823
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 73, Issue 2; Other Information: DOI: 10.1103/PhysRevB.73.020101; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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