This paper extended a previous application of classical molecular dynamics to the computation of the heat of transport, Q*, of Au atoms in a model of solid gold made at several elevated temperatures above the Debye temperature (Grout and Lidiard, 2008). The latter paper examined two particular technical points arising in the application of molecular dynamics to this problem, namely (i) the size of the time steps used in the integration of the equations of motion and (ii) the number of vacancy displacements needed to obtain accurate results. A third was examined here: namely the effect of the size, N, of the periodicity volume (defined as the number of lattice sites within it) upon the predicted heats of transport. It was shown that the necessary size of N decreased as the temperature of the simulation increased. Assuming that the Cherns form of potential could be applied more widely, the present paper also provided a general relationship between Q* and the heat of activation for vacancy movement in face-centered cubic metals.

Computation of Heats of Transport of Vacancies in Model Crystalline Solids III. K.A.Dickens, P.J.Grout, A.B.Lidiard: Journal of Physics - Condensed Matter, 2011, 23[26], 265401