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Kinetics of Surface Segregation in Metallic Alloys with First-Principles Interaction Parameters

Published online by Cambridge University Press:  21 February 2011

L. T. Wille ,
S. Ouannasser  and
H. Dreyssé
L. T. Wille
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431 I. P. C. M. S., Université Louis Pasteur, 23 rue du Loess, 67037 Strasbourg, Cedex, France
S. Ouannasser
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
H. Dreyssé
Affiliation:
Department of Physics, Florida Atlantic University, Boca Raton, FL 33431
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Abstract

We report the results of Monte Carlo simulations of the kinetics of surface segregation at the (001) face of CuNi and MoW alloys. These two systems were selected because they are based on different lattice structures and show contrasting segregation behavior: CuNi exhibits a monotonie profile, while that of MoW is oscillatory. To describe the energetics we have determined a set of effective cluster interactions (ECI) which govern the ordering or clustering tendencies of these alloys. The ECI were obtained by means of tight-binding electronic structure calculations in which no adjustable or experimentally determined parameters were used. Equilibrium segregation profiles are calculated and a series of quenches are performed. The layer concentrations are studied as a function of time and the existence of metastable phases in the surface region is investigated.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 398: Symposium C – Thermodynamics and Kinetics of Phase Transformations , 1995 , 611
Copyright
Copyright © Materials Research Society 1998

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References

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