Calculation of the structure properties and P-T phase diagram of Hafnium

Authors
Ostanin, SA Trubitsin, VY
Citation
Sa. Ostanin et Vy. Trubitsin, Calculation of the structure properties and P-T phase diagram of Hafnium, HIGH PR RES, 17(3-6), 2000, pp. 369-374
Citations number
12
Categorie Soggetti
Physics
Journal title
HIGH PRESSURE RESEARCH
ISSN journal
08957959 → ACNP
Volume
17
Issue
3-6
Year of publication
2000
Pages
369 - 374
Database
ISI
SICI code
0895-7959(2000)17:3-6<369:COTSPA>2.0.ZU;2-X
Abstract
The full-potential linear muffin-tin orbitals (FP-LMTO) method is used to c alculate the total energy and equilibrium lattice properties for the observ ed phases of Hf. The temperature and pressure dependences of the Gibbs ener gy are found for these structures within the Debye model. A quantitative ag reement with the experimental points of the P-T phase diagram is obtained.