The Heat of Transport of Solute Atoms in Solid Argon

Abstract

Molecular dynamics simulations of the solute migration by a vacancy have been made for a Lennard-Jones model of solid argon. The results have been used to analyse the heat of transport, Q*, for solutes with masses corresponding to those of the noble gases. The theory shows that there are three contributions to Q*, coming from the fluxes of the kinetic energy, potential energy and a virial of the forces. Trends in the kinetic and potential terms are found with increasing mass of the solute atoms which it seems would be shown by solute atoms more generally. The molecular dynamics calculation is in the centre of mass frame and we give the necessary transformations to the required lattice frame.