Free Energy Contributions to the hcp-bcc Transformation in Transition Metals
- 8 April 1996
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 76 (15) , 2758-2761
- https://doi.org/10.1103/physrevlett.76.2758
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.Keywords
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