Calculation of Phenomenological Coefficients by Monte Carlo Computer Simulation Methods
In this paper we first review the principal indirect and direct Monte Carlo methods for calculating the Onsager phenomenological transport coefficients in solid state diffusion. We propose a new Monte Carlo method that makes use of a steady state calculation of a flux of atoms that is driven by a difference in chemical potential of the atoms between a source and a sink plane. The method is demonstrated for the simple cubic one component lattice gas with nearest neighbour interactions. The new method gives results in good agreement with a Monte Carlo method based on Einsteinian expressions for the phenomenological coefficients.
B.S. Bokstein and B.B. Straumal
I. V. Belova et al., "Calculation of Phenomenological Coefficients by Monte Carlo Computer Simulation Methods", Defect and Diffusion Forum, Vol. 249, pp. 27-34, 2006