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

Published online by Cambridge University Press:  26 February 2011

J. M. Rickman ,
R. Najafabadi  and
D. J. Srolovitz
J. M. Rickman
Affiliation:
Department of Materials Science and Engineering, The University of Michigan, Ann Arbor, MI 48109
R. Najafabadi
Affiliation:
Department of Materials Science and Engineering, The University of Michigan, Ann Arbor, MI 48109
D. J. Srolovitz
Affiliation:
Department of Materials Science and Engineering, The University of Michigan, Ann Arbor, MI 48109
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 369
Copyright
Copyright © Materials Research Society 1992

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References

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