Free energy contributions to the hcp-bcc transformation in transition metals
Journal Article
·
· Physical Review Letters
- Department of Physics, Royal Institute of Technology, S-10044 Stockholm (Sweden)
- Departement de Physique de la Matiere Condensee, Universite de Geneve, CH-1211 Geneve (Switzerland)
The electronic and vibrational free energies of some hcp and bcc transition metals are computed {ital ab} {ital 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. {copyright} {ital 1996 The American Physical Society.}
- OSTI ID:
- 284493
- Journal Information:
- Physical Review Letters, Vol. 76, Issue 15; Other Information: PBD: Apr 1996
- Country of Publication:
- United States
- Language:
- English
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