Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems

Autores
Allan, N. L.; Barrera, Gustavo Daniel; Lavrentiev, M. Yu; Freeman, C. L; Todorov, I. T.; Purton, J. A.
Año de publicación
2006
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We discuss how two techniques, based on (1) lattice statics/lattice dynamics simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice statics/lattice dynamics calculations involve a full free-energy structural optimization of each of a number of configurations, followed by thermodynamic averaging. The Monte Carlo simulations include the explicit interchange of cations and use the semigrand canonical ensemble for chemical potential differences. Both methods are readily applied to high pressures and elevated temperatures without the need for any new parameterization; at agreement between the two techniques is better at high pressures where anharmonic terms are smaller. Vibrational contributions to thermodynamic quantities of mixing are examined. A range of examples, including binary oxides, garnets and carbonates, are used to illustrate the methods.
Fil: Allan, N. L.. University of Bristol; Reino Unido
Fil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Centro Nacional Patagónico; Argentina
Fil: Lavrentiev, M. Yu. Culham Science Centre; Reino Unido
Fil: Freeman, C. L. University of Bristol; Reino Unido
Fil: Todorov, I. T.. CLRC Daresbury Laboratory; Reino Unido
Fil: Purton, J. A.. CLRC Daresbury Laboratory; Reino Unido
Materia
Solid Solutions
Disorder
Simulation
Garnets
Entropy
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/16730
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Beyond the point defect limit: simulation methods for solid solutions and highly disordered systemsAllan, N. L.Barrera, Gustavo DanielLavrentiev, M. YuFreeman, C. LTodorov, I. T.Purton, J. A.Solid SolutionsDisorderSimulationGarnetsEntropyhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1We discuss how two techniques, based on (1) lattice statics/lattice dynamics simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice statics/lattice dynamics calculations involve a full free-energy structural optimization of each of a number of configurations, followed by thermodynamic averaging. The Monte Carlo simulations include the explicit interchange of cations and use the semigrand canonical ensemble for chemical potential differences. Both methods are readily applied to high pressures and elevated temperatures without the need for any new parameterization; at agreement between the two techniques is better at high pressures where anharmonic terms are smaller. Vibrational contributions to thermodynamic quantities of mixing are examined. A range of examples, including binary oxides, garnets and carbonates, are used to illustrate the methods.Fil: Allan, N. L.. University of Bristol; Reino UnidoFil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Centro Nacional Patagónico; ArgentinaFil: Lavrentiev, M. Yu. Culham Science Centre; Reino UnidoFil: Freeman, C. L. University of Bristol; Reino UnidoFil: Todorov, I. T.. CLRC Daresbury Laboratory; Reino UnidoFil: Purton, J. A.. CLRC Daresbury Laboratory; Reino UnidoElsevier2006info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/16730Allan, N. L.; Barrera, Gustavo Daniel; Lavrentiev, M. Yu; Freeman, C. L; Todorov, I. T.; et al.; Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems; Elsevier; Computational Materials Science; 36; 1-2; -1-2006; 42-480927-0256enginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2004.12.083info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927025605001990info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:25:01Zoai:ri.conicet.gov.ar:11336/16730instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-10-22 11:25:01.6CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems
title Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems
spellingShingle Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems
Allan, N. L.
Solid Solutions
Disorder
Simulation
Garnets
Entropy
title_short Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems
title_full Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems
title_fullStr Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems
title_full_unstemmed Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems
title_sort Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems
dc.creator.none.fl_str_mv Allan, N. L.
Barrera, Gustavo Daniel
Lavrentiev, M. Yu
Freeman, C. L
Todorov, I. T.
Purton, J. A.
author Allan, N. L.
author_facet Allan, N. L.
Barrera, Gustavo Daniel
Lavrentiev, M. Yu
Freeman, C. L
Todorov, I. T.
Purton, J. A.
author_role author
author2 Barrera, Gustavo Daniel
Lavrentiev, M. Yu
Freeman, C. L
Todorov, I. T.
Purton, J. A.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv Solid Solutions
Disorder
Simulation
Garnets
Entropy
topic Solid Solutions
Disorder
Simulation
Garnets
Entropy
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We discuss how two techniques, based on (1) lattice statics/lattice dynamics simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice statics/lattice dynamics calculations involve a full free-energy structural optimization of each of a number of configurations, followed by thermodynamic averaging. The Monte Carlo simulations include the explicit interchange of cations and use the semigrand canonical ensemble for chemical potential differences. Both methods are readily applied to high pressures and elevated temperatures without the need for any new parameterization; at agreement between the two techniques is better at high pressures where anharmonic terms are smaller. Vibrational contributions to thermodynamic quantities of mixing are examined. A range of examples, including binary oxides, garnets and carbonates, are used to illustrate the methods.
Fil: Allan, N. L.. University of Bristol; Reino Unido
Fil: Barrera, Gustavo Daniel. Universidad Nacional de la Patagonia; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Centro Nacional Patagónico; Argentina
Fil: Lavrentiev, M. Yu. Culham Science Centre; Reino Unido
Fil: Freeman, C. L. University of Bristol; Reino Unido
Fil: Todorov, I. T.. CLRC Daresbury Laboratory; Reino Unido
Fil: Purton, J. A.. CLRC Daresbury Laboratory; Reino Unido
description We discuss how two techniques, based on (1) lattice statics/lattice dynamics simulations and (2) Monte Carlo methods may be used to calculate the thermodynamic properties of solid solutions and highly disordered systems. The lattice statics/lattice dynamics calculations involve a full free-energy structural optimization of each of a number of configurations, followed by thermodynamic averaging. The Monte Carlo simulations include the explicit interchange of cations and use the semigrand canonical ensemble for chemical potential differences. Both methods are readily applied to high pressures and elevated temperatures without the need for any new parameterization; at agreement between the two techniques is better at high pressures where anharmonic terms are smaller. Vibrational contributions to thermodynamic quantities of mixing are examined. A range of examples, including binary oxides, garnets and carbonates, are used to illustrate the methods.
publishDate 2006
dc.date.none.fl_str_mv 2006
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/16730
Allan, N. L.; Barrera, Gustavo Daniel; Lavrentiev, M. Yu; Freeman, C. L; Todorov, I. T.; et al.; Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems; Elsevier; Computational Materials Science; 36; 1-2; -1-2006; 42-48
0927-0256
url http://hdl.handle.net/11336/16730
identifier_str_mv Allan, N. L.; Barrera, Gustavo Daniel; Lavrentiev, M. Yu; Freeman, C. L; Todorov, I. T.; et al.; Beyond the point defect limit: simulation methods for solid solutions and highly disordered systems; Elsevier; Computational Materials Science; 36; 1-2; -1-2006; 42-48
0927-0256
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.commatsci.2004.12.083
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedirect.com/science/article/pii/S0927025605001990
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.982451

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