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].

alpha beta phase transition in tin: A theoretical study based on density-functional perturbation theory / Pavone, P.; Baroni, S.; De Gironcoli, S.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 57:17(1998), pp. 10421-10423. [10.1103/PhysRevB.57.10421]

alpha beta phase transition in tin: A theoretical study based on density-functional perturbation theory

Baroni, S.;De Gironcoli, S.
1998-01-01

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].
1998
57
17
10421
10423
Pavone, P.; Baroni, S.; De Gironcoli, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/16075
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