Development of an interatomic potential for phosphorus impurities in iron
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 cont...
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Main Authors | , , , , |
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Format | Journal Article |
Language | English |
Published |
16.06.2004
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Subjects | |
Online Access | Get full text |
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Summary: | 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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DOI: | 10.48550/arxiv.cond-mat/0406356 |