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dc.contributorVirginia Techen_US
dc.contributor.authorMishin, Y.en_US
dc.contributor.authorFarkas, Dianaen_US
dc.contributor.authorMehl, M. J.en_US
dc.contributor.authorPapaconstantopoulos, D. A.en_US
dc.date.accessioned2014-05-07T15:36:59Z
dc.date.available2014-05-07T15:36:59Z
dc.date.issued1999-02-01
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.59.3393
dc.identifier.issn1098-0121
dc.identifier.urihttp://hdl.handle.net/10919/47854
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].
dc.description.sponsorshipOffice of Naval Research, U.S. Department of Defense, and the National Science Foundation Grant No. DMR-9753243
dc.format.mimetypeapplication/pdfen_US
dc.language.isoen_US
dc.publisherAmerican Physical Society
dc.subjectEmbedded-atom methoden_US
dc.subjectCrack tipen_US
dc.subjectAluminumen_US
dc.subjectSurfacesen_US
dc.subjectEnergyen_US
dc.subjectModelen_US
dc.subjectSimulationen_US
dc.subjectTransitionsen_US
dc.subjectDefectsen_US
dc.subjectAlloysen_US
dc.subjectPhysicsen_US
dc.subjectCondensed matteren_US
dc.titleInteratomic potentials for monoatomic metals from experimental data and ab initio calculationsen_US
dc.typeArticleen_US
dc.identifier.urlhttp://journals.aps.org/prb/abstract/10.1103/PhysRevB.59.3393
dc.date.accessed2014-04-23
dc.title.serialPhysical Review B
dc.identifier.doihttps://doi.org/10.1103/PhysRevB.59.3393
dc.type.dcmitypeTexten_US


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