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dc.contributor.author
Cienfuegos, Clarisa
dc.contributor.author
Isoardi, E. P.
dc.contributor.author
Barrera, Gustavo Daniel
dc.date.available
2020-05-13T16:16:11Z
dc.date.issued
2005-04
dc.identifier.citation
Cienfuegos, Clarisa; Isoardi, E. P.; Barrera, Gustavo Daniel; Configurational lattice dynamics: The phase diagram of Rh − Pd; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 71; 14; 4-2005; 144202-144202
dc.identifier.issn
1098-0121
dc.identifier.uri
http://hdl.handle.net/11336/105041
dc.description.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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
American Physical Society
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Configurational lattice dynamics
dc.subject
phase
dc.subject
diagram of Rh-Pd
dc.subject.classification
Físico-Química, Ciencia de los Polímeros, Electroquímica
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Ciencias Químicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Configurational lattice dynamics: The phase diagram of Rh − Pd
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-05-05T14:12:38Z
dc.identifier.eissn
0163-1829
dc.journal.volume
71
dc.journal.number
14
dc.journal.pagination
144202-144202
dc.journal.pais
Estados Unidos
dc.journal.ciudad
College Pk
dc.description.fil
Fil: Cienfuegos, Clarisa. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina
dc.description.fil
Fil: Isoardi, E. P.. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina
dc.description.fil
Fil: Barrera, Gustavo Daniel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina
dc.journal.title
Physical Review B: Condensed Matter and Materials Physics
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://ui.adsabs.harvard.edu/abs/2005PhRvB..71n4202C/abstract
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1103/PhysRevB.71.144202
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