Thermodynamic properties of the Cu-Au system using a face-centered-cubic lattice model with a renormalized potential.
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.
Sahara
Ryoji
R
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan. sahara@imr.edu
Ichikawa
Hiroshi
H
Mizuseki
Hiroshi
H
Ohno
Kaoru
K
Kubo
Hiroshi
H
Kawazoe
Yoshiyuki
Y