Interatomic potentials for monoatomic metals from experimental data and ab initio calculations

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dc.contributorVirginia Techen
dc.contributor.authorMishin, Y.en
dc.contributor.authorFarkas, Dianaen
dc.contributor.authorMehl, M. J.en
dc.contributor.authorPapaconstantopoulos, D. A.en
dc.contributor.departmentMaterials Science and Engineering (MSE)en
dc.date.accessed2014-04-23en
dc.date.accessioned2014-05-07T15:36:59Zen
dc.date.available2014-05-07T15:36:59Zen
dc.date.issued1999-02-01en
dc.description.abstractWe demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the: interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by nb initio calculations. We introduce a rescaling of interatomic distances in an attempt to improve the compatibility between experimental and ab initio data. (2) The optimum parametrization of the potential for the given database is obtained by alternating the fitting and testing steps. The testing step includes a comparison between the ab initio structural energies and those predicted by the potential. This strategy allows us to achieve the best accuracy of fitting within the intrinsic limitations of the potential model. Using this approach we develop reliable interatomic potentials for Al and Ni. The potentials accurately reproduce basic equilibrium properties of these metals, the elastic constants, the phonon-dispersion curves, the vacancy formation and migration energies, the stacking fault energies, and the surface energies. They also predict the right relative stability of different alternative structures with coordination numbers ranging from 12 to 4. The potentials are expected to be easily transferable to different local environments encountered in atomistic simulations of lattice defects. [S0163-1829(99)05005-5].en
dc.description.sponsorshipOffice of Naval Research, U.S. Department of Defense, and the National Science Foundation Grant No. DMR-9753243en
dc.format.mimetypeapplication/pdfen
dc.identifier.citationMishin, Y.; Farkas, D.; Mehl, M. J.; Papaconstantopoulos, D. A., "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations," Phys. Rev. B 59, 3393 DOI: http://dx.doi.org/10.1103/PhysRevB.59.3393en
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.59.3393en
dc.identifier.issn1098-0121en
dc.identifier.urihttp://hdl.handle.net/10919/47854en
dc.identifier.urlhttp://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.3393en
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.subjectCrack tipen
dc.subjectAluminumen
dc.subjectSurfacesen
dc.subjectEnergyen
dc.subjectModelen
dc.subjectSimulationen
dc.subjectTransitionsen
dc.subjectDefectsen
dc.subjectAlloysen
dc.subjectPhysicsen
dc.subjectCondensed matteren
dc.titleInteratomic potentials for monoatomic metals from experimental data and ab initio calculationsen
dc.title.serialPhysical Review Ben
dc.typeArticle - Refereeden
dc.type.dcmitypeTexten

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