Finite-temperature defect properties from free-energy minimization

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)624-627
Journal / PublicationPhysical Review Letters
Volume63
Issue number6
Publication statusPublished - 7 Aug 1989
Externally publishedYes

Abstract

We present two simple, but accurate, techniques for calculating the finite-temperature atomic structure and free energy of any solid defect (point or extended). The finite-temperature equilibrium atomic structure and thermodynamic properties of defects in solids are obtained self-consistently by minimizing the rree energy of the solid with respect to the coordinates of the atoms. Application of the two methods to a perfect crystal and one with a vacancy show that both methods yield excellent agreement with Monte Carlo calculations for temperatures up to at least 75% of the melting point.

Citation Format(s)

Finite-temperature defect properties from free-energy minimization. / LeSar, R.; Najafabadi, R.; Srolovitz, D. J.
In: Physical Review Letters, Vol. 63, No. 6, 07.08.1989, p. 624-627.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review