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Monte Carlo Simulations of Surface Segregation in Cu Ni Alloys

Published online by Cambridge University Press:  01 January 1992

A. Pasturel ,
V. Drchal ,
J. Kudrnovsky  and
P. Weinberger
A. Pasturel
Affiliation:
Laboratoire de Thermodynamique et Physico-Chimie Métallurgiques, ENSEEG BP75, 38402 Saint Martin d' Hères, France
V. Drchal
Affiliation:
Institute of Physics, Czechoslovak Academy of Sciences, CS-180 40 Praha 8, Czechoslovakia
J. Kudrnovsky
Affiliation:
Institute of Physics, Czechoslovak Academy of Sciences, CS-180 40 Praha 8, Czechoslovakia Institut für Technische Elektrochemie, Technische Universität, A-1060 Wien, Austria
P. Weinberger
Affiliation:
Institut für Technische Elektrochemie, Technische Universität, A-1060 Wien, Austria
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Abstract

A new method coupling electronic structure calculations with Monte Carlo simulations has been developed to determine surface compositions in Cu-Ni alloys. The calculations are based on an effective Ising model with parameters as defined within the framework of the Generalized Perturbation Method (GPM) and as calculated by means of the tight-binding version of the linear muffin-tin orbital method. The composition profiles are obtained for the fcc(OOl) surface for three bulk compositions, namely Cu75Ni25, Cu50Ni50, and Cu25Ni75 and compared with available experimental data.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 383
Copyright
Copyright © Materials Research Society 1993

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References

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