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

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Original languageEnglish
Pages (from-to)S2629-S2642
Number of pages14
JournalJournal of Physics: Condensed Matter
Volume16
Issue number27
DOIs
StatePublished - 14 Jul 2004

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.

    Research areas

  • TRANSITION-METALS, GRAIN-BOUNDARY, COMPUTER-SIMULATION, EMBRITTLEMENT, SEGREGATION, IRRADIATION, RELAXATION, MODEL, COHESION, DEFECTS

ID: 1278943