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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