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Development of an interatomic potential for phosphorus impurities in iron

G. J. Ackland·M. I. Mendelev·D. Srolovitz·S. Han·A. V. Barashev
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Abstract

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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G. J. Ackland, M. I. Mendelev, D. Srolovitz, S. Han, A. V. Barashev. 2004-06-16. Development of an interatomic potential for phosphorus impurities in iron. https://doi.org/10.1088/0953-8984%2F16%2F27%2F003

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