Configurational lattice dynamics: The phase diagram of Rh-Pd

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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 cont...

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Autor principal: Cienfuegos, C.
Otros Autores: Isoardi, E.P, Barrera, G.D
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2005
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Cienfuegos, C. 
245 1 0 |a Configurational lattice dynamics: The phase diagram of Rh-Pd 
260 |c 2005 
270 1 0 |m Cienfuegos, C.; Departamento de Química, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, (9000) Comodoro Rivadavia, Argentina 
506 |2 openaire  |e Política editorial 
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504 |a Marquez, F.M., Cienfuegos, C., Pongsai, B.K., Yu. Lavrentiev, M., Allan, N.L., Purton, J.A., Barrera, G.D., (2003) Modell. Simul. Mater. Sci. Eng., 11, p. 115. , MSMEEU 0965-0393 10.1088/0965-0393/11/2/301 
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504 |a Allan, N.L., Barrera, G.D., Fracchia, R.M., Yu. Lavrentiev, M., Taylor, M.B., Todorov, I.T., Purton, J.A., (2001) Phys. Rev. B, 63, p. 094203. , PRBMDO 0163-1829 10.1103/PhysRevB.63.094203 
504 |a Allan, N.L., Barrera, G.D., Lavrentiev, M.Y., Todorov, I.T., Purton, J.A., (2001) J. Mater. Chem., 11, p. 63. , JMACEP 0959-9428 10.1039/b002951n 
504 |a Allan, N.L., Barrera, G.D., Fracchia, R.M., Pongsai, B.K., Purton, J.A., (2000) J. Mol. Struct.: THEOCHEM, 506, p. 45. , THEODJ 0166-1280 10.1016/S0166-1280(00)00401-2 
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504 |a Bruno, J.A.O., Allan, N.L., Barron, T.H.K., (2000) J. Phys.: Condens. Matter, 12, p. 549. , JCOMEL 0953-8984 10.1088/0953-8984/12/5/303 
504 |a Wallace, D.C., (1972) Thermodynamic of Crystals, , Wiley, New York 
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504 |a Isoardi, E.P., Allan, N.L., Barrera, G.D., (2004) Phys. Rev. B, 69, p. 024303. , PRBMDO 0163-1829 10.1103/PhysRevB.69.024303 
504 |a Fracchia, R.M., Barrera, G.D., Allan, N.L., Barron, T.H.K., MacKrodt, W.C., (1998) J. Phys. Chem. Solids, 59, p. 435. , JPCSAW 0022-3697 10.1016/S0022-3697(97)00208-4 
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520 3 |a 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.  |l eng 
593 |a Departamento de Química, Universidad Nacional de la Patagonia SJB, Ciudad Universitaria, (9000) Comodoro Rivadavia, Argentina 
593 |a Departamento de Química Inorgánica, Analítica Y Química Física, Facultad de Ciencias Exactas Y Naturales, Ciudad Universitaria, (1428) Buenos Aires, Argentina 
700 1 |a Isoardi, E.P. 
700 1 |a Barrera, G.D. 
773 0 |d 2005  |g v. 71  |k n. 14  |p Phys. Rev. B Condens. Matter Mater. Phys.  |x 10980121  |t Physical Review B - Condensed Matter and Materials Physics 
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856 4 0 |u https://doi.org/10.1103/PhysRevB.71.144202  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_10980121_v71_n14_p_Cienfuegos  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10980121_v71_n14_p_Cienfuegos  |y Registro en la Biblioteca Digital 
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