Simulation of vacancy-thermotransport in bcc-structures

The molecular dynamics study of a bcc-crystal indicated that the validity of the Wirtz-model is restricted to give a very rough estimation of the phonon heat of transport. More refined computer simulations should be done to get more accurate values for Qsub(p)*, and better (perhaps anisotropic) pair-potentials should be used to get a natural stability of the bcc-structure. Because of a simple potential, the results for Q* cannot be expected to be meaningful for the special metal (Fe) chosen, while the values for the migration energies may be acceptable. A surprising result is the great part of second nearest neighbour jumps, which might perhaps explain some diffusion anomalies in bcc-structures, if the above results were reproduced by using refined potentials for those metals. (Auth.)