ISSN:
1573-2746
Keywords:
Cu3Au
;
order-disorder transition
;
n-body potentials
;
Monte Carlo
;
vacancy formation energy
;
vacation migration energy
;
elastic constants
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
,
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
Abstract 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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00188818
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