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

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

2005-04-20

arxiv.org/abs/cond-mat/0504504v2

Eur. Phys. J. B 45 (2005) 443-448

Physics

Condensed Matter

Materials Science

8 pages, 4 figures; to appear in Eur. Phys. J. B

Scientific paper

10.1140/epjb/e2005-00206-4

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 $0.73\pm 0.15 eV$ and an order-disorder transition temperature of 935 K have been found.

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