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Ab Initio Theory of the Ground State Properties of Ordered and Disordered Alloys and the Theory of Ordering Processes in Alloys

Published online by Cambridge University Press:  28 February 2011

G. Malcolm Stocks
Affiliation:
Oak Ridge National Laboratory, P.O. Box X, Oak Ridge, TN 37831
D.M. Nicholson
Affiliation:
Oak Ridge National Laboratory, P.O. Box X, Oak Ridge, TN 37831
F.J. Pinski
Affiliation:
Oak Ridge National Laboratory, P.O. Box X, Oak Ridge, TN 37831
W.H. Butler
Affiliation:
Oak Ridge National Laboratory, P.O. Box X, Oak Ridge, TN 37831
P. Sterne
Affiliation:
Science and Engineering Research Council, Daresbury Laboratory, Daresbury, Warrington, United Kingdom
W.M. Temmerman
Affiliation:
Science and Engineering Research Council, Daresbury Laboratory, Daresbury, Warrington, United Kingdom
B.L. Gyorffy
Affiliation:
H. H. Wills Physics Laboratory, University of Bristol, Bristol, United Kingdom
D.D. Johnson
Affiliation:
H. H. Wills Physics Laboratory, University of Bristol, Bristol, United Kingdom
A. Gonis
Affiliation:
Department of Physics, Northwestern University, Evanston, IL 60201
X.-G. Zhang
Affiliation:
Department of Physics, Northwestern University, Evanston, IL 60201
P.E.A. Turchi
Affiliation:
University of California, Berkeley, CA, and Lawrence Livermore National Laboratory, Livermore, CA 94550
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Abstract

We review some of the advances in the calculation of the electronic structure and energetics of ordered and disordered alloys that hold out the possibility of obtaining, in thenot-too-distant future, an ab initio theory of ordering and phase stability in alloys. In particular, we focus on the calculation of the ground state properties of Ni3Al and discuss the competition between the Li2 and D022 ordered structures. We review the ab initio concentration functional theory of ordering developed by Gyorffy and Stocks and its application to the short-range-ordered solid-solution state in CucPd1-c alloys. Finally, we review the generalized perturbation method approach to calculation of multisite interchange potentials in Ni3Al, Pd3V, and Al3Ti and again discuss L12/D022 competition as well as antiphase boundary energies in Ni3Al.

Type
Research Article
Copyright
Copyright © Materials Research Society 1987

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References

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