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Development of an interatomic potential for phosphorus impurities in α-iron

Title
Development of an interatomic potential for phosphorus impurities in α-iron
Authors
Ackland G.J.Mendelev M.I.Srolovitz D.J.Han S.Barashev A.V.
Ewha Authors
한승우
Issue Date
2004
Journal Title
Journal of Physics Condensed Matter
ISSN
0953-8984JCR Link
Citation
Journal of Physics Condensed Matter vol. 16, no. 27, pp. S2629 - S2642
Indexed
SCI; SCIE; SCOPUS WOS scopus
Document Type
Article
Abstract
We present the derivation of an interatomic potential for the iron-phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.
DOI
10.1088/0953-8984/16/27/003
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자연과학대학 > 물리학전공 > Journal papers
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