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The Influence of Short Range Order on the Energetics of Ni-Rich Nial Alloys

Published online by Cambridge University Press:  22 February 2011

Yang Wang ,
G. M. Stocks ,
D.M.C. Nicholson ,
W. A. Shelton ,
E. L. Hines ,
Z. Szotek  and
W. M. Temmerman
Yang Wang
Affiliation:
Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
G. M. Stocks
Affiliation:
Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
D.M.C. Nicholson
Affiliation:
Computing Applications Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
W. A. Shelton
Affiliation:
Engineering Physics and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
E. L. Hines
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
Z. Szotek
Affiliation:
SERC, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
W. M. Temmerman
Affiliation:
SERC, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, U.K.
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Abstract

Total energy calculations for Ni-rich ß′-phase NiAl have been performed using the large system multiple scattering (LSMS) method. The large samples used to model the alloys involved up to 128 atoms per cell, and were constructed to have the experimental short range order (SRO) parameters. Both short range ordering and charge transfer effects are automatically taken into account in the calculation. The calculated formation energies of both stoichiometric and non-stoichiometric compounds are in excellent agreement with experiment.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 364: Symposium L – High-Temperature Ordered Intermetallic Alloys–VI , 1994 , 381
Copyright
Copyright © Materials Research Society 1995

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