In:
The Journal of Chemical Physics, AIP Publishing, Vol. 120, No. 19 ( 2004-05-15), p. 9297-9301
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.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2004
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
Permalink