FREE-ENERGY CONTRIBUTIONS TO THE HCP-BCC TRANSFORMATION IN TRANSITION-METALS

Authors
MORONI EG GRIMVALL G JARLBORG T
Citation
Eg. Moroni et al., FREE-ENERGY CONTRIBUTIONS TO THE HCP-BCC TRANSFORMATION IN TRANSITION-METALS, Physical review letters, 76(15), 1996, pp. 2758-2761
Citations number
31
Categorie Soggetti
Physics
Journal title
Physical review letters → ACNP
ISSN journal
00319007
Volume
76
Issue
15
Year of publication
1996
Pages
2758 - 2761
Database
ISI
SICI code
0031-9007(1996)76:15<2758:FCTTHT>2.0.ZU;2-P
Abstract
The electronic and vibrational free energies of some hcp and bcc trans ition metals are computed nb initio. The vibrational part is obtained from a total-energy calculation over lattices with atoms randomly disp laced according to a Gaussian distribution. The relative importance of electronic and vibrational excitations in the stabilization of the hi gh-temperature bce structure is clarified.