GIBBS: Isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model

Computer Physics Communications

Volumn 158, Issue 1, 2004, Pages 57-72

  Blanco, M A ^a   Francisco, E ^a   Luana V ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

Debye model; Equation of state; Phase equilibrium; Thermodynamic properties

Indexed keywords

CRYSTALS; DEGREES OF FREEDOM (MECHANICS); ELECTRONIC STRUCTURE; EQUATIONS OF STATE OF SOLIDS; FREE ENERGY; GIBBS FREE ENERGY; HYDROSTATIC PRESSURE; MATHEMATICAL MODELS; PHASE EQUILIBRIA; THERMAL EFFECTS; THERMODYNAMICS;

DEBYE TEMPERATURE; QUASI-HARMONIC DEBYE MODEL;

SOLIDS;

EID: 1142304418     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comphy.2003.12.001     Document Type: Article

References (15)

1. Maradudin A.A., Montroll E.W., Weiss G.H., Ipatova I.P. Theory of Lattice Dynamics in the Harmonic Approximation. 1971;Academic Press.
2. Taylor M.B., Barrera G.D., Allan N.L., Barron T.H.K. Phys. Rev. B. 56:1997;14380.
3. Blanco M.A. PhD Thesis, Universidad de Oviedo, 1997, URL http://web.uniovi.es/qcg/mab/tesis.html.
4. Blanco M.A., Martín Pendás A., Francisco E., Recio J.M., Franco R. J. Molec. Struct. Theochem. 368:1996;245.
5. Francisco E., Recio J.M., Blanco M.A., Martín Pendás A. J. Phys. Chem. 102:1998;1595.
6. Francisco E., Sanjurjo G., Blanco M.A. Phys. Rev. B. 63:2001;094107.
7. Flórez M., Recio J.M., Francisco E., Blanco M.A., Martín Pendás A. Phys. Rev. B. 66:2002;144112.
8. Blanco M.A., Martín Pendás A., Luaña V. Comput. Phys. Comm. 103:1997;287.
9. Blaha P., Schwarz K., Sorantin P., Trickey S.B. Comput. Phys. Comm. 59:1990;399.
10. Dovesi R., Saunders V.R., Roetti C., Causà M., Harrison N.M., Orlando R., Zicovich-Wilson C.M. CRYSTAL98 User's Manual. 1998;. See: http://www.chimifm.unito.it/teorica/crystal/crystal.html.
11. Gonze X., et al. Comput. Mater. Sci. 25:2002;478.
12. Kresse G., Furthmüller J. Phys. Rev. B. 54:1996;11169.
13. Poirier J.P. Introduction to the Physics of the Earth's Interior. 1991;Cambridge University Press.
14. Vinet P., Rose J.H., Ferrante J., Smith J.R. J. Phys. Condens. Matter. 1:1989;1941.
15. García Baonza V., Cáceres M., Núñez J. Phys. Rev. B. 51:1995;28.