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Simulation of the interaction between Fe impurities and point defects in V

Title
Simulation of the interaction between Fe impurities and point defects in V
Authors
Mendelev M.I.Han S.Son W.-J.Ackland G.J.Srolovitz D.J.
Ewha Authors
한승우
Issue Date
2007
Journal Title
Physical Review B - Condensed Matter and Materials Physics
ISSN
1098-0121JCR Link
Citation
vol. 76, no. 21
Indexed
SCI; SCIE; SCOPUS WOS scopus
Abstract
We report improved results of atomistic modeling of V-Fe alloys. We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms (those near the interstitial where the semicore levels are broadened) but not those further from the point defect. This enables us to combine good accuracy for the defect within large supercells and to expand the data set of first-principles point defect calculations in vanadium with and without small amounts of iron. Based on these data, previous first-principles work, and new calculations on the alloy liquid, we fitted an interatomic potential for the V-Fe system which describes the important configurations likely to arise when such alloys are exposed to radiation. This potential is in a form suitable for molecular dynamics (MD) simulations of large systems. Using the potential, we have calculated the migration barriers of vacancies in the presence of iron, showing that these are broadly similar. On the other hand, MD simulations show that V self-diffusion at high temperatures and Fe diffusion are greatly enhanced by the presence of interstitials. © 2007 The American Physical Society.
DOI
10.1103/PhysRevB.76.214105
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자연과학대학 > 물리학전공 > Journal papers
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