- Title
- Computer simulation of the phenomenological transport coefficient in the lattice gas and Fick's First Law
- Creator
- Belova, Irina Veniaminovna; Brown, Mandy J.; Murch, Graeme Elliot
- Relation
- Philosophical Magazine Vol. 85, no. 14, p. 1495-1506
- Publisher
- Taylor & Francis
- Resource Type
- journal article
- Date
- 2005
- Description
- A direct steady state computer simulation method for calculating the Onsager phenomenological transport coefficient from the gradient of the chemical potential in the one component lattice gas is presented. It is shown that the results are in good agreement with the Einsteinian method. A recent alternative formulation for Fick's First Law that had been proposed to replace the standard Fick's First Law formulation is also analysed using the same model. It is shown that the alternative formulation gives poor agreement with the simulation data whereas the standard Fick's First Law gives excellent agreement. Accordingly, the alternative formulation does not appear to have merit as a new definition of the diffusion coefficient. It is shown that the alternative formulation is a rough approximation for the dependence of the interstitial solute diffusion coefficient on solute concentration in an interstitial solid solution if information about the activity coefficient and solute diffusion coefficient at very dilute concentrations is available. However, in this role, this is not an entirely new idea.
- Subject
- ionic-conductivity; chemical diffusion; interstitial diffusion; random; alloy; rationalization; solids
- Identifier
- uon:44
- Identifier
- http://hdl.handle.net/1959.13/24449
- Identifier
- ISSN:1460-6992
- Language
- eng
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