Thermodynamic properties of the Cu-Au system using a face-centered-cubic lattice model with a renormalized potential.
J Chem Phys
; 120(19): 9297-301, 2004 May 15.
Article
em En
| MEDLINE
| ID: mdl-15267866
ABSTRACT
A Monte Carlo simulation is carried out to study thermodynamic properties of Cu-Au alloys using a face-centered-cubic (fcc) lattice-gas model. To obtain quantitatively accurate results, a Finnis-Sinclair-type potential, which has been widely used for molecular dynamics (MD) simulations, is employed. To overcome some shortcomings of lattice-gas models such as neglecting vibrational entropy, the potential is mapped onto the fcc lattice using the renormalization technique. The renormalized potential gives an improved Cu-Au phase diagram compared to the original MD potential applied directly on the lattice.
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MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2004
Tipo de documento:
Article
País de afiliação:
Japão