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- W2169138764 abstract "Abslmcl. A method for alculating lhe lhermodynamic propcnis of both dassical perfect ayslals and defecu by performing a smgk zero-temperature energy minimization is described. ?lis melhod is based upon the ralNk4iOn of a loel harmonic fref energy as performed by Mar U ol and by Suuon, and invokes determining the dynamical matrix, Gruneisen parameters, and the elastic properties of the system. The dependence of the free energy and the !atlice parameter of a perfecl Au ayslal on lemperature are accuralely determined with this melhod. 'The validity of lhis method is demonstraled by armraleiy determining the temperature dependence of the vacancy formation energy, the acess free energy of a (100) surface, and the excess free energy of a C13 [Oal] (22.62') hvist grain boundary." @default.
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- W2169138764 date "1992-05-25" @default.
- W2169138764 modified "2023-09-25" @default.
- W2169138764 title "Finite-temperature properties of perfect crystals and defects from zero-temperature energy minimization" @default.
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- W2169138764 doi "https://doi.org/10.1088/0953-8984/4/21/008" @default.
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