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dc.contributor.authorRickman, J. M.en_US
dc.contributor.authorNajafabadi, R.en_US
dc.contributor.authorZhao, L.en_US
dc.contributor.authorSrolovitz, David J.en_US
dc.date.accessioned2006-12-19T18:55:12Z
dc.date.available2006-12-19T18:55:12Z
dc.date.issued1992-05-25en_US
dc.identifier.citationRickman, J M; Najafabadi, R; Zhao, L; Srolovitz, D J (1992). "Finite-temperature properties of perfect crystals and defects from zero-temperature energy minimization." Journal of Physics: Condensed Matter. 4(21): 4923-4934. <http://hdl.handle.net/2027.42/48868>en_US
dc.identifier.issn0953-8984en_US
dc.identifier.urihttps://hdl.handle.net/2027.42/48868
dc.description.abstractA method for calculating the thermodynamic properties of both classical perfect crystals and defects by performing a single zero-temperature energy minimization is described. This method is based upon the calculation of a local harmonic free energy as performed by LeSar et al. and by Sutton, and involves determining the dynamical matrix, Gruneisen parameters, and the elastic properties of the system. The dependence of the free energy and the lattice parameter of a perfect Au crystal on temperature are accurately determined with this method. The validity of this method is demonstrated by accurately determining the temperature dependence of the vacancy formation energy, the excess free energy of a (100) surface, and the excess free energy of a Sigma 13 (001) (22.62 degrees ) twist grain boundary.en_US
dc.format.extent3118 bytes
dc.format.extent600654 bytes
dc.format.mimetypetext/plain
dc.format.mimetypeapplication/pdf
dc.language.isoen_US
dc.publisherIOP Publishing Ltden_US
dc.titleFinite-temperature properties of perfect crystals and defects from zero-temperature energy minimizationen_US
dc.typeArticleen_US
dc.subject.hlbsecondlevelPhysicsen_US
dc.subject.hlbtoplevelScienceen_US
dc.description.peerreviewedPeer Revieweden_US
dc.contributor.affiliationotherDept. of Mater. Sci. & Eng., Michigan Univ., Ann Arbor, MI, USAen_US
dc.contributor.affiliationotherDept. of Mater. Sci. & Eng., Michigan Univ., Ann Arbor, MI, USAen_US
dc.contributor.affiliationotherDept. of Mater. Sci. & Eng., Michigan Univ., Ann Arbor, MI, USAen_US
dc.contributor.affiliationotherDept. of Mater. Sci. & Eng., Michigan Univ., Ann Arbor, MI, USAen_US
dc.contributor.affiliationumcampusAnn Arboren_US
dc.description.bitstreamurlhttp://deepblue.lib.umich.edu/bitstream/2027.42/48868/2/cm922108.pdfen_US
dc.identifier.doihttp://dx.doi.org/10.1088/0953-8984/4/21/008en_US
dc.identifier.sourceJournal of Physics: Condensed Matter.en_US
dc.owningcollnameInterdisciplinary and Peer-Reviewed


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