Calculation of Phenomenological Coefficients by Monte Carlo Computer Simulation Methods

Abstract:

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.

• Periodical: Defect and Diffusion Forum (Volume 249)
• Pages: 27-34
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.249.27
• Online since: January 2006
• Authors: Irina V. Belova, M.J. Brown, Graeme E. Murch
• Keywords: Correlation Effects, Lattice Gas, Monte-Carlo, Phenomenological Coefficients

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