Thermodynamical properties and defect energetics of ann-body potential adapted to Cu3Au

✍ Scribed by C. Dumez; M. Hayoun; C. Rey Losada; V. Pontikis

• Book ID: 104656416
• Publisher: Springer
• Year: 1994
• Tongue: English
• Weight: 700 KB
• Volume: 2
• Category: Article
• ISSN: 0927-7056
• DOI: 10.1007/bf00188818

✦ Synopsis

By using molecular statics, molecular dynamics, and Monte Carlo techniques we validate a previously developed empirical n-body potential adapted to Cu3Au. At T = 0 K, predicted cohesive energies, lattice parameters, and elastic constants in CuAu and CuAu3 as well as the formation energy of vacancies in Cu3Au are in good agreement with experimental data. A satisfactory behavior is also obtained at T ~ 0 K in Cu3Au, for atomic mean-square displacements and elastic moduli. However, this model underestimates the vacancy migration energy and the order-disorder critical temperature when the latter is evaluated by Monte Carlo including both exchanges between atoms of different species and atomic moves simulating vibrations.