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

M. Allalen (), H. Bouzar and T. Mehaddene

The European Physical Journal B: Condensed Matter and Complex Systems, 2005, vol. 45, issue 4, 443-448

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

Date: 2005
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DOI: 10.1140/epjb/e2005-00206-4

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