Calculation of phenomenological coefficients by Monte Carlo computer simulation methods

Title: Calculation of phenomenological coefficients by Monte Carlo computer simulation methods
Creator: Belova, I. V.; Brown, M. J.; Murch, G. E.
Relation: Defect and Diffusion Forum Vol. 249, p. 27-34
Publisher Link: http://dx.doi.org/10.4028/3-908451-17-5
Publisher: Trans Tech Publications
Resource Type: journal article
Date: 2006
Description: 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.
Subject: phenomenological coefficients; Monte Carlo; lattice gas; correlation effects
Identifier: http://hdl.handle.net/1959.13/33528
Identifier: uon:3237
Identifier: ISSN:1012-0386
Language: eng
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