Empirical many-body interatomic potential for bcc transition metals

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dc.contributorVirginia Techen
dc.contributor.authorPasianot, R.en
dc.contributor.authorFarkas, Dianaen
dc.contributor.authorSavino, E. J.en
dc.contributor.departmentMaterials Science and Engineering (MSE)en
dc.date.accessed2014-04-23en
dc.date.accessioned2014-05-07T15:36:57Zen
dc.date.available2014-05-07T15:36:57Zen
dc.date.issued1991-03-01en
dc.description.abstractA simple many-body interatomic potential is proposed. This is an empirical extension of the embedded-atom method (EAM). The EAM models the lattice energy and elastic compressibility using a pair interaction plus a many-body term. It does not include any contribution of many-body terms to the crystal elastic shear. This contribution is included in the model developed here. It implies a simplified treatment of the angularity inherent to covalent bonding in transition metals. A set of interatomic potentials is deduced for bcc Nb, Fe, and Cr. While in previous works in the literature the EAM has already been successfully applied to the fitting of interatomic potentials for Nb and Fe, this was not the case for Cr, for which the elastic-constant values implied a negative Cauchy pressure.en
dc.description.sponsorshipOffice of Naval Research, Division of Material Sciencesen
dc.description.sponsorshipNSFen
dc.description.sponsorshipDivision of International Programs and Consejo Nacional de Investigaciones Cientifica y Technicasen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationPasianot, R.; Farkas, D.; Savino, E. J., "Empirical many-body interatomic potential for bcc transition metals," Phys. Rev. B 43, 6952 DOI: http://dx.doi.org/10.1103/PhysRevB.43.6952en
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.43.6952en
dc.identifier.issn0163-1829en
dc.identifier.urihttp://hdl.handle.net/10919/47841en
dc.identifier.urlhttp://journals.aps.org/prb/abstract/10.1103/PhysRevB.43.6952en
dc.language.isoen_USen
dc.publisherAmerican Physical Societyen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectEmbedded-atom methoden
dc.subjectSiliconen
dc.subjectForcesen
dc.subjectPhysicsen
dc.subjectCondensed matteren
dc.titleEmpirical many-body interatomic potential for bcc transition metalsen
dc.title.serialPhysical Review Ben
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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