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A Comparison of the Direct Configurational Averaging and Connolly-Williams Methods of Obtaining Effective Pair Interactions in Substitutionally Disordered Alloys

Published online by Cambridge University Press:  16 February 2011

C. Wolverton ,
H. Dreysse  and
D. De Fontaine
C. Wolverton
Affiliation:
Univ. of California, Berkeley, Department of Physics, Berkeley, CA
H. Dreysse
Affiliation:
Univ. de Nancy, Laboratoire de Physique du Solide, Nancy, France
D. De Fontaine
Affiliation:
Univ. of California, Berkeley, Department of Materials Science and Engineering, Berkeley, CA
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Abstract

In order to calculate thermodynamic properties of disordered alloys, it is necessary to extract certain parameters (namely effective cluster interactions) from electronic band structure models. Several of these methods exist, thus necessitating a comparison of their accuracy and convergence. Direct configurational averaging is performed in both a canonical (concentration-dependent) and grand canonical (concentration- independent) scheme. These results are compared with those derived from the Connolly-Williams Method and “exact” results obtained on a simple, tight-binding, d-band model.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 183
Copyright
Copyright © Materials Research Society 1990

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References

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