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Finite-Temperature Properties From a Single Zero-Temperature Energy Minimization

  • J. M. Rickman (a1), R. Najafabadi (a1) and D. J. Srolovitz (a1)

Abstract

A method for calculating the thermodynamic properties of both perfect crystals and defects from a single zero-temperature energy minimization is described. The validity of the method is demonstrated by determining the free energy and the lattice parameter of a perfect Au crystal, as modelled by an embedded-atom method (EAM) potential. In addition, we determine the temperature dependence of the vacancy formation energy and the excess free energy of a (100) free surface.

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Finite-Temperature Properties From a Single Zero-Temperature Energy Minimization

  • J. M. Rickman (a1), R. Najafabadi (a1) and D. J. Srolovitz (a1)

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