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Saddle-point energies and Monte Carlo simulation of the long-range order relaxation in CoPt

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  • M. Allalen
  • H. Bouzar
  • T. Mehaddene

Abstract

We present atomic-scale computer simulations in equiatomic L1 0 -CoPt where Molecular Dynamics and Monte Carlo techniques have both been applied to study the vacancy-atom exchange and kinetics relaxation. The atomic potential is determined using a Tight-Binding formalism within the Second-Moment Approximation. It is used to evaluate the different saddle-point energies involved in a vacancy-atom exchange between nearest-neighbour sites. The potential and the saddle-point energies have been used to simulate the relaxation of the long-range order in CoPt using a Monte Carlo technique. A vacancy migration energy of 0.73±0.15 eV and an order-disorder transition temperature of 935 K have been found. Copyright EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005

Suggested Citation

  • M. Allalen & H. Bouzar & T. Mehaddene, 2005. "Saddle-point energies and Monte Carlo simulation of the long-range order relaxation in CoPt," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 45(4), pages 443-448, June.
    • Handle: RePEc:spr:eurphb:v:45:y:2005:i:4:p:443-448
    DOI: 10.1140/epjb/e2005-00206-4
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