Pavone, Pasquale and Baroni, Stefano and de Gironcoli, Stefano (1998) alpha <->beta phase transition in tin: A theoretical study based on density-functional perturbation theory. PHYSICAL REVIEW B, 57 (17). pp. 10421-10423. ISSN 1098-0121, 1550-235X
Full text not available from this repository.Abstract
The free energies of the alpha and beta phases of tin are calculated in the harmonic approximation using density-functional theory and density-functional perturbation theory, within the local-density approximation. At T=0 K the free energy of the beta phase lies approximate to 359 cal/mole above that of the alpha structure. The narrower frequency range spanned by the vibrational band in the beta phase makes its entropy larger at high temperature. As a consequence, the free energies of the two phases equal each other at a temperature of 38 degrees C, in close agreement with the observed transition temperature T-c approximate to 13 degrees C. [S0163-1829(98)03714-X].
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | STRUCTURAL-PROPERTIES; MOLECULAR-DYNAMICS; 1ST-PRINCIPLES; PRESSURE; METALS; GREY |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 Feb 2023 10:06 |
| Last Modified: | 24 Feb 2023 10:06 |
| URI: | https://pred.uni-regensburg.de/id/eprint/49871 |
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