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Methods for Determining Vacancy Formation Thermodynamic

Published online by Cambridge University Press:  01 January 1992

L. Zhao ,
R. Najafabadl  and
D. J. Srolovitz
L. Zhao
Affiliation:
University of Michigan, Applied Physics Program, Ann Arbor, MI 48109
R. Najafabadl
Affiliation:
University of Michigan, Dept. of Materials Science and Engineering, Ann Arbor, MI 48109
D. J. Srolovitz
Affiliation:
University of Michigan, Applied Physics Program, Ann Arbor, MI 48109 University of Michigan, Dept. of Materials Science and Engineering, Ann Arbor, MI 48109
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Abstract

The vacancy formation thermodynamics in six fcc metals Ag, Au, Cu, Ni, Pd and Pt are determined from atomistic simulations as a function of temperature. This investigation is performed using the Embedded Atom Method interatomic potentials and the finite temperature properties are determined within the local harmonic and the quasiharmonic frameworks. We find that the temperature dependence of the vacancy formation energy can make a significant contribution to the vacancy concentration at high temperatures. An additional goal of the present study is to evaluate the accuracy of the local harmonic method under circumstances in which the excess entropy associated with the formation of a defect is very small. Our data demonstrate that while the errors associated with determining the vacancy formation entropy in the local harmonic model are large, a simple extension to the local harmonic method yields thermodynamic properties comparable to that obtained in the quasiharmonic model, but with much higher computational efficiency.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 455
Copyright
Copyright © Materials Research Society 1993

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References

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