Gibbs Energies and Chemical Potentials of Solid Solution Phases : A Combined Monte Carlo and Cluster Variation Approach

概要

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A combination of canonical Monte Carlo simulations with the Cluster Variation Method is proposed for the calculation of the free energy of solid solutions. The Monte Carlo simulation yields the equilibrium configurations from which the internal energy and any cluster probability can be obtained, but it does not give the entropy. The cluster variation method yields an analytical expression for the entropy in terms of basic cluster probabilities, but it is difficult to calculate the equlibrium values of these probabilities for complex clusters. The combination of both yields an excellent approximation of the free energy in one Monte Carlo run only. Furthermore, it allows to treat complicated situations. A new method of calculating the chemical potential difference μ_A-μ_B in binary alloys is proposed. Combining this with the free energy allows the determination of the individual chemical potentials μ_A and μ_B. The methods proposed are applied to Fe-Al alloys.
理論物理学刊行会の論文
1994-05-31