A numerical coarse-grained description of a binary alloy.
We employ Monte Carlo simulation in the semi-grand canonical ensemble to obtain the coarse-grained free energy corresponding to an embedded-atom method description of a binary alloy. In particular, the Ginzburg-Landau free energy for a Cu-Ni alloy was determined from a tabulated histogram of the joint probability density of composition, energy, and volume. Using histogram reweighting techniques, the free energy is extrapolated to a range of points in parameter space from a small number of simulations. The results are interpreted by comparing the free energy with that corresponding to a regular solution model of an alloy. In addition, we obtain expressions for thermodynamic quantities in terms of the joint cumulants of the probability density at a given temperature and chemical potential difference. These expressions may then be likewise extrapolated to obtain the dependence of the composition on the temperature and the chemical potential difference over a wide range of parameter space.
Department of Materials Science and Engineering, Lehigh University, Bethlehem, Pennsylvania 18015, USA.
J M
JM
Rickman
T J
TJ
Delph
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EB
Webb
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Fagan