Heat of transport in solids. III. Computer simulation of vacancy in an FCC crystal

For pt.II see ibid., vol.10, p.3051 (1977). Uses computer simulation to study the evolution of the time-dependent energy current J(t) for a vacancy in a model FCC system. In view of the problems arising in the thermal-equilibrium calculation of J(t), the simulation is performed at zero temperature, using the augments of a previous paper to justify this procedure. The authors present an analysis which accounts for the main qualitative features of the simulated J(t); over the most important time region, a reasonable approximation to J(t) can be given in terms of dynamics of the hopping particle alone. They use the numerical results to estimate a value for the heat of transport of the model and discuss the relation between this and experimental values.