A simulation model for hydrogen in palladium. II. Mobility and thermotransport

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Abstract
For pt.I see ibid., vol.19, p.6169 (1986). The author uses molecular dynamics simulation to study the transport properties of the model for hydrogen in palladium established earlier. The main purpose is to determine the heat of transport Q*' characterising diffusion driven by a temperature gradient, although the calculations also yield results for the hydrogen mobility B and the thermal conductivity of the model. He discusses the various methods available for computing the transport coefficients and shows that the Green-Kubo relations and one of the forms of non equilibrium molecular dynamics provide practicable routes to the calculation of Q*' and B for the present system. The two techniques give identical numerical results within the statistical errors. Calculations for different sizes of simulated system show that the influence of size is small. He finds that Q*' is positive, but much smaller than the migration energy, in qualitative agreement with experiment.