title: Computation of heats of transport of vacancies in model crystalline solids: III.
abstract: This paper extends 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 J. Phys.: Condens. Matter 20 425201). That previous 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. In the present paper we examine a third, namely the effect of the size, N, of the periodicity volume (defined as the number of lattice sites within it) on the predicted heats of transport. We show that the necessary size of N decreases as the temperature of the simulation increases. Assuming that the Cherns form of potential may be applied more widely, the present paper also provides a general relation between Q(*) and the heat of activation for vacancy movement in face centred cubic metals.
authors.affiliation: The Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, UK.
authors.forename: K A M
authors.initials: KA
authors.lastname: Dickens
authors.forename: P J
authors.initials: PJ
authors.lastname: Grout
authors.forename: A B
authors.initials: AB
authors.lastname: Lidiard