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A First-Principles Study of Short Range Order in Cu-Zn

Published online by Cambridge University Press:  21 February 2011

M. Sluiter,
P.E.A. Turchi,
D.D. Johnson,
F.J. Pinski,
D.M. Nicholson and
G.M. Stocks
M. Sluiter
Affiliation:
Lawrence Berkeley Laboratory, Materials and Chemical Sciences Department, Berkeley, CA 94720, USALawrence Livermore National Laboratory, P.O. Box 808, Condensed Matter Division L-268, Livermore, CA 94550, USA
P.E.A. Turchi
Affiliation:
Lawrence Livermore National Laboratory, P.O. Box 808, Condensed Matter Division L-268, Livermore, CA 94550, USA
D.D. Johnson
Affiliation:
Sandia National Laboratory, Div. 8341, P.O. Box 969, Livermore, CA 94551-0969, USA
F.J. Pinski
Affiliation:
University of Cincinnati, Dept. of Physics, Cincinnati, OH 45221, USA
D.M. Nicholson
Affiliation:
Oak Ridge National Laboratory, Metals and Ceramics Div., P.O. Box 2008, Oak Ridge, TN 37831, USA
G.M. Stocks
Affiliation:
Oak Ridge National Laboratory, Metals and Ceramics Div., P.O. Box 2008, Oak Ridge, TN 37831, USA
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Recently, measurements of short-range order (SRO) diffuse neutron scattering intensity have been performed on quenched Cu-Zn alloys with 22.4 to 31.1 atomic percent (a/o) Zn, and pair interactions were obtained by Inverse Monte Carlo simulation [1]. These results are compared to SRO intensities and effective pair interactions obtained from first-principles electronic structure calculations. The theoretical SRO intensities were calculated with the Cluster Variation Method (CVM) in the tetrahedron-octahedron approximation with first-principles pair interactions as input. More generally, phase stability in the Cu-Zn alloy system is discussed, using ab-initio energetic properties.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 166: Symposium J – Neutron Scattering for Materials Science , 1989, 225
Copyright
Copyright © Materials Research Society 1990

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