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

MRS Online Proceedings Library volume 291, pages549–553(1992)Cite this article

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.

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Affiliations

  1. Dep. de Física de la Materia Condensada, Facultad de Física, Universitad de Santiago, E - 15706, Santiago de Compostela, España

    Carlos Rey-Losada

  2. Section d’Etude des Solides Irradiés, CEA-CEREM, CNRS URA N° 1380, Ecole Polytechnique, 91128, Palaiseau Cedex, France

    Marc Hayoun & Vassilis Pontikis

Authors
  1. Carlos Rey-Losada
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  2. Marc Hayoun
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  3. Vassilis Pontikis
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Correspondence to Carlos Rey-Losada.

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Rey-Losada, C., Hayoun, M. & Pontikis, V. Monte Carlo and Molecular Dynamics Validation of an N-Body Potential for Cu3Au. MRS Online Proceedings Library 291, 549–553 (1992). https://doi.org/10.1557/PROC-291-549

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