Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics

We show how a configurational lattice dynamics technique, in which the free energy of a number of configurations is determined directly by means of a fully dynamic structural minimization, can be used to calculate thermodynamic properties of solid solutions and phase diagrams. No assumptions are mad...

Descripción completa

Detalles Bibliográficos
Autores principales:	Allan, N.L., Barrera, G.D., Fracchia, R.M., Lavrentiev, M.Yu., Taylor, M.B., Todorov, I.T., Purton, J.A.
Formato:	JOUR
Materias:	calcium magnesium article dynamics energy entropy phase transition temperature thermodynamics vibration
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10980121_v63_n9_p_Allan
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_10980121_v63_n9_p_Allan
record_format	dspace
spelling	todo:paper_10980121_v63_n9_p_Allan2023-10-03T16:05:42Z Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics Allan, N.L. Barrera, G.D. Fracchia, R.M. Lavrentiev, M.Yu. Taylor, M.B. Todorov, I.T. Purton, J.A. calcium magnesium article dynamics energy entropy phase transition temperature thermodynamics vibration We show how a configurational lattice dynamics technique, in which the free energy of a number of configurations is determined directly by means of a fully dynamic structural minimization, can be used to calculate thermodynamic properties of solid solutions and phase diagrams. No assumptions are made as to the nature of the solution and both configurational and vibrational entropy contributions are determined directly. Only a small number of configurations are required. We illustrate the method using MnO/MgO, for which our results support the recent experiments of Wood, Hackler, and Dobson [Contrib. Mineral. Petrol. 115, 438 (1994)] who, in contrast to previous workers, suggest the formation of a complete solid solution at temperatures only above 1100 K. © 2001 The American Physical Society. Fil:Barrera, G.D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Fracchia, R.M. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_10980121_v63_n9_p_Allan
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	calcium magnesium article dynamics energy entropy phase transition temperature thermodynamics vibration
spellingShingle	calcium magnesium article dynamics energy entropy phase transition temperature thermodynamics vibration Allan, N.L. Barrera, G.D. Fracchia, R.M. Lavrentiev, M.Yu. Taylor, M.B. Todorov, I.T. Purton, J.A. Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics
topic_facet	calcium magnesium article dynamics energy entropy phase transition temperature thermodynamics vibration
description	We show how a configurational lattice dynamics technique, in which the free energy of a number of configurations is determined directly by means of a fully dynamic structural minimization, can be used to calculate thermodynamic properties of solid solutions and phase diagrams. No assumptions are made as to the nature of the solution and both configurational and vibrational entropy contributions are determined directly. Only a small number of configurations are required. We illustrate the method using MnO/MgO, for which our results support the recent experiments of Wood, Hackler, and Dobson [Contrib. Mineral. Petrol. 115, 438 (1994)] who, in contrast to previous workers, suggest the formation of a complete solid solution at temperatures only above 1100 K. © 2001 The American Physical Society.
format	JOUR
author	Allan, N.L. Barrera, G.D. Fracchia, R.M. Lavrentiev, M.Yu. Taylor, M.B. Todorov, I.T. Purton, J.A.
author_facet	Allan, N.L. Barrera, G.D. Fracchia, R.M. Lavrentiev, M.Yu. Taylor, M.B. Todorov, I.T. Purton, J.A.
author_sort	Allan, N.L.
title	Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics
title_short	Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics
title_full	Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics
title_fullStr	Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics
title_full_unstemmed	Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics
title_sort	free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics
url	http://hdl.handle.net/20.500.12110/paper_10980121_v63_n9_p_Allan
work_keys_str_mv	AT allannl freeenergyofsolidsolutionsandphasediagramsviaquasiharmoniclatticedynamics AT barreragd freeenergyofsolidsolutionsandphasediagramsviaquasiharmoniclatticedynamics AT fracchiarm freeenergyofsolidsolutionsandphasediagramsviaquasiharmoniclatticedynamics AT lavrentievmyu freeenergyofsolidsolutionsandphasediagramsviaquasiharmoniclatticedynamics AT taylormb freeenergyofsolidsolutionsandphasediagramsviaquasiharmoniclatticedynamics AT todorovit freeenergyofsolidsolutionsandphasediagramsviaquasiharmoniclatticedynamics AT purtonja freeenergyofsolidsolutionsandphasediagramsviaquasiharmoniclatticedynamics
_version_	1807315027463503872

Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics

Ejemplares similares