THE HEAT OF TRANSPORT OF SOLUTE ATOMS IN SOLID ARGON

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