Free Energy Contributions to the hcp-bcc Transformation in Transition Metals

Abstract

The electronic and vibrational free energies of some hcp and bcc transition metals are computed ab initio. The vibrational part is obtained from a total-energy calculation over lattices with atoms randomly displaced according to a Gaussian distribution. The relative importance of electronic and vibrational excitations in the stabilization of the high-temperature bcc structure is clarified.