Volume 33, Number 3, January III 1996
|Page(s)||223 - 228|
|Section||Condensed matter: electronic structure, electrical, magnetic and optical properties|
|Published online||01 September 2002|
B.c.c. and h.c.p. phase competition in Fe
Institut Romand de Recherche
Numérique en Physique des Matériaux PHB-Ecublens, CH-1015 Lausanne,
2 Département de Physique de la Matière Condensée, Université de Genève CH-1211 Genève, Switzerland
Accepted: 4 December 1995
The electronic and vibrational free energies of the b.c.c., f.c.c. and h.c.p. phases of iron are calculated by ab initio band structure methods. The electronic and pV contributions to Gibbs energy show a non-linear dependence with temperature and play an important role for the h.c.p.-b.c.c. phase stability. The b.c.c. phase is found to be stable at low pressure. For large pressure, an upper limit of the magnetic entropy is estimated. It lowers Gibbs energy of the b.c.c. phase, but with all energy terms, h.c.p. included, remains stable at all temperatures.
PACS: 75.50.Bb – Fe and its alloys / 65.50.+m – Thermodynamic properties and entropy / 91.60.Hg – Phase changes
© EDP Sciences, 1996
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