Saddle-point energies and Monte Carlo simulation of the long-range order relaxation in CoPt
Autor(en): | Allalen, M Bouzar, H Mehaddene, T |
Stichwörter: | ATOMIC MIGRATION; CHEMICAL ORDER; FCC; KINETICS; MODEL; PERPENDICULAR MAGNETIC-ANISOTROPY; PHASE-TRANSFORMATION; Physics; Physics, Condensed Matter; POTENTIALS; THIN-FILMS; TRANSITION-METAL ALLOYS | Erscheinungsdatum: | 2005 | Herausgeber: | SPRINGER | Enthalten in: | EUROPEAN PHYSICAL JOURNAL B | Band: | 45 | Ausgabe: | 4 | Startseite: | 443 | Seitenende: | 448 | Zusammenfassung: | 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. |
ISSN: | 14346028 | DOI: | 10.1140/epjb/e2005-00206-4 |
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