Development of an interatomic potential for phosphorus impurities in iron

Details Development of an interatomic potential for phosphorus impurities in iron Development of an interatomic potential for phosphorus impurities in iron

2004-06-16

arxiv.org/abs/cond-mat/0406356v1

Physics

Condensed Matter

Materials Science

pdf file submitted to JPhysCM

Scientific paper

10.1088/0953-8984/16/27/003

We present the derivation of an interatomic potential for the iron phosphorus system based primarily on {\it ab initio} data. Transferrability 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.

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