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Approximations for Vibrational Thermodynamics of Disordered Alloys: Effective Supercells and the Quasiharmonic Method

Published online by Cambridge University Press:  10 February 2011

Didier De Fontaine ,
Jeffrey Althoff ,
Dane Morgan ,
Mark Asta ,
Stephen Foiles ,
Andrew Quong  and
Duane Johnson
Didier De Fontaine
Affiliation:
University of California, Berkeley, CA 94720-1760
Jeffrey Althoff
Affiliation:
University of California, Berkeley, CA 94720-1760
Dane Morgan
Affiliation:
University of California, Berkeley, CA 94720-1760
Mark Asta
Affiliation:
Computational Materials Science Department, Sandia National Laboratories, Livermore, CA 94551-0969
Stephen Foiles
Affiliation:
Computational Materials Science Department, Sandia National Laboratories, Livermore, CA 94551-0969
Andrew Quong
Affiliation:
Computational Materials Science Department, Sandia National Laboratories, Livermore, CA 94551-0969
Duane Johnson
Affiliation:
Department of Materials Science and Engineering, University of Illinois, Urbana, IL 61801
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Abstract

Recent work has suggested that vibrational effects can play a significant role in determining alloy phase equilibria. In order to better understand these effects and the methods used in their calculation, we investigate the vibrational properties of disordered Ni3A1 using the Embedded-Atom Method. We examine the effectiveness of the Special Quasirandom Structure (SQS) approximation, and find that an SQS-8 can accurately represent the vibrational thermodynamics of the disordered state. By the use of Monte Carlo (MC) techniques, we also find that the quasiharmonic approximation becomes less accurate as we approach the melting temperature, but that the accuracy may be extended to higher temperatures by resorting to the MC equation of state giving the specific volume as a function of temperature.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 481: Symposium P – Science and Technology of Semiconductor Surface Preparation , 1997 , 175
Copyright
Copyright © Materials Research Society 1998

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References

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