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
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.
PACS: 61.43.Bn – Structural modeling: serial-addition models, computer simulation / 64.60.Cn – Order-disorder transformations; statistical mechanics of model systems / 66.30.Fq – Self-diffusion in metals, semimetals, and alloys
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005
