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

TitleDevelopment 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.
Issue Date2004
Citation
Journal of Physics Condensed Matter, 2004, v. 16, n. 27, p. S2629-S2642 How to Cite?
DOI: http://dx.doi.org/10.1088/0953-8984/16/27/003
AbstractWe 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.
Persistent Identifierhttp://hdl.handle.net/10722/303268
ISSN
0953-8984
2023 Impact Factor: 2.3
2023 SCImago Journal Rankings: 0.676
ISI Accession Number ID
WOS:000223057900004

 

DC FieldValueLanguage
dc.contributor.authorAckland, G. J.-
dc.contributor.authorMendelev, M. I.-
dc.contributor.authorSrolovitz, D. J.-
dc.contributor.authorHan, S.-
dc.contributor.authorBarashev, A. V.-
dc.date.accessioned2021-09-15T08:24:58Z-
dc.date.available2021-09-15T08:24:58Z-
dc.date.issued2004-
dc.identifier.citationJournal of Physics Condensed Matter, 2004, v. 16, n. 27, p. S2629-S2642-
dc.identifier.issn0953-8984-
dc.identifier.urihttp://hdl.handle.net/10722/303268-
dc.description.abstractWe 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.-
dc.languageeng-
dc.relation.ispartofJournal of Physics Condensed Matter-
dc.titleDevelopment of an interatomic potential for phosphorus impurities in α-iron-
dc.typeArticle-
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1088/0953-8984/16/27/003-
dc.identifier.scopuseid_2-s2.0-3142776641-
dc.identifier.volume16-
dc.identifier.issue27-
dc.identifier.spageS2629-
dc.identifier.epageS2642-
dc.identifier.isiWOS:000223057900004-

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