Eur. Phys. J. B 45, 443-448 (2005)
https://doi.org/10.1140/epjb/e2005-00206-4

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

¹ Universität Osnabrück, Fachbereich Physik, 49069 Osnabrück, Germany
² LPCQ, University M. Mammeri, 15000 Tizi-Ouzou, Algeria
³ Physik Department E13/FRM II, TU München, 85747 Garching, Germany

Corresponding author: ^a mallalen@uos.de

Received: 9 September 2004
Revised: 11 January 2005
Published online: 13 July 2005

Abstract

We present atomic-scale computer simulations in equiatomic L1₀-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  eV and an order-disorder transition temperature of 935 K have been found.