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Cienfuegos, C.; Isoardi, E.P.; Barrera, G.D. "Configurational lattice dynamics: The phase diagram of Rh-Pd" (2005) Physical Review B - Condensed Matter and Materials Physics. 71(14)
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Abstract:

Free energies of Rh-Pd alloys as functions of both temperature and composition are calculated using quasiharmonic lattice dynamics. The free energy of the disordered solid is determined from an ensemble of a large number of randomly generated configurations. Both configurational and vibrational contributions to the entropy and enthalpy of mixing are taken into account. We study the convergence with the number of random configurations, and analyze the validity of the zero static internal stress approximation (ZSISA), where only external strains are relaxed fully dynamically while internal stresses are relaxed in the static approximation. It is shown that the use of ZSISA allows an accurate calculation of free energies in a fraction of the time needed to carry out fully dynamic optimizations. From the values of free energies as functions of composition and temperature the phase diagram of Rh-Pd alloys is calculated, showing a good agreement with Monte Carlo simulations as well as with experiment. It is also shown that although free energies of mixing appear to be linear functions of temperature to a good approximation, the explicit expressions given by the configurational lattice dynamics method show that both enthalpies and entropies of mixing change appreciably with temperature. © 2005 The American Physical Society.

Registro:

Documento: Artículo
Título:Configurational lattice dynamics: The phase diagram of Rh-Pd
Autor:Cienfuegos, C.; Isoardi, E.P.; Barrera, G.D.
Filiación:Departamento de Química, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, (9000) Comodoro Rivadavia, Argentina
Departamento de Química Inorgánica, Analítica Y Química Física, Facultad de Ciencias Exactas Y Naturales, Ciudad Universitaria, (1428) Buenos Aires, Argentina
Año:2005
Volumen:71
Número:14
DOI: http://dx.doi.org/10.1103/PhysRevB.71.144202
Título revista:Physical Review B - Condensed Matter and Materials Physics
Título revista abreviado:Phys. Rev. B Condens. Matter Mater. Phys.
ISSN:10980121
CODEN:PRBMD
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v71_n14_p_Cienfuegos

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Citas:

---------- APA ----------
Cienfuegos, C., Isoardi, E.P. & Barrera, G.D. (2005) . Configurational lattice dynamics: The phase diagram of Rh-Pd. Physical Review B - Condensed Matter and Materials Physics, 71(14).
http://dx.doi.org/10.1103/PhysRevB.71.144202
---------- CHICAGO ----------
Cienfuegos, C., Isoardi, E.P., Barrera, G.D. "Configurational lattice dynamics: The phase diagram of Rh-Pd" . Physical Review B - Condensed Matter and Materials Physics 71, no. 14 (2005).
http://dx.doi.org/10.1103/PhysRevB.71.144202
---------- MLA ----------
Cienfuegos, C., Isoardi, E.P., Barrera, G.D. "Configurational lattice dynamics: The phase diagram of Rh-Pd" . Physical Review B - Condensed Matter and Materials Physics, vol. 71, no. 14, 2005.
http://dx.doi.org/10.1103/PhysRevB.71.144202
---------- VANCOUVER ----------
Cienfuegos, C., Isoardi, E.P., Barrera, G.D. Configurational lattice dynamics: The phase diagram of Rh-Pd. Phys. Rev. B Condens. Matter Mater. Phys. 2005;71(14).
http://dx.doi.org/10.1103/PhysRevB.71.144202