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Monte Carlo and Molecular Dynamics Validation of an N-Body Potential for Cu3Au

Published online by Cambridge University Press:  01 January 1992

Carlos Rey-losada ,
Marc Hayoun  and
Vassilis Pontikis
Carlos Rey-losada
Affiliation:
Dep. de Física de la Materia Condensada, Facultad de Física, Universitad de Santiago, E - 15706 Santiago de Compostela, Espafia
Marc Hayoun
Affiliation:
Section d'Etude des Solides Irradiés, CEA-CEREM, CNRS URA N° 1380, Ecole Polytechnique, 91128 Palaiseau Cedex, France.
Vassilis Pontikis
Affiliation:
Section d'Etude des Solides Irradiés, CEA-CEREM, CNRS URA N° 1380, Ecole Polytechnique, 91128 Palaiseau Cedex, France.
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Abstract

We present the results of Monte Carlo and Molecular Dynamics simulations of some thermodynamical properties of Cu3Au. The calculations rely on an empirical n-body potential that reproduces satisfactorily the critical temperature, Tc, the temperature dependence of the lattice constant and atomic vibrational amplitudes as well as Cowley's short-range order parameters above Tc. Our results show that relaxation effects decrease considerably the formation energy of antisite defects and therefore should explicitly be considered for a realistic description of the transition.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 549
Copyright
Copyright © Materials Research Society 1993

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References

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