Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability

[EN] The elastic and thermodynamic properties of the monoclinic polymorph of bismuth oxide (alpha-Bi2O3); aka mineral bismite, have been theoretically investigated both at room pressure and under hydrostatic compression by means of first principles calculations based on density functional theory. In...

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Autores: Gomis, O.|||0000-0001-6763-0638, Manjón, Francisco-Javier|||0000-0002-3926-1705, Rodríguez-Hernández, Plácida, MUÑOZ, ALFONSO
Tipo de recurso: artículo
Fecha de publicación:2019
País:España
Institución:Universitat Politècnica de València (UPV)
Repositorio:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
Idioma:inglés
OAI Identifier:oai:riunet.upv.es:10251/156017
Acceso en línea:https://riunet.upv.es/handle/10251/156017
Access Level:acceso abierto
Palabra clave:Oxides
Ab initio calculations
High pressure
Elastic properties
Thermodynamic properties
FISICA APLICADA
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spelling Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stabilityGomis, O.|||0000-0001-6763-0638Manjón, Francisco-Javier|||0000-0002-3926-1705Rodríguez-Hernández, PlácidaMUÑOZ, ALFONSOOxidesAb initio calculationsHigh pressureElastic propertiesThermodynamic propertiesFISICA APLICADA[EN] The elastic and thermodynamic properties of the monoclinic polymorph of bismuth oxide (alpha-Bi2O3); aka mineral bismite, have been theoretically investigated both at room pressure and under hydrostatic compression by means of first principles calculations based on density functional theory. In this work, the elastic stiffness coefficients, elastic moduli, Poisson's ratio, B/G ratio, elastic anisotropy indexes (A(B), A(G), A(1), A(2), A(3), Au) and directional dependence of Young modulus and linear compressibility have been obtained. Vickers hardness, and sound wave velocities have been calculated. Our simulations show that bismite has a high elastic anisotropy. alpha-Bi2O3 is a ductile material whose elastic anisotropy increases under compression and presents a stronger ability to resist volume compression than shear deformation at all pressures. Besides, it has a very small minimum thermal conductivity, which is well suited for thermoelectric applications. Finally, the mechanical and dynamical stability of bismite at high pressure has been studied and it has been found that alpha-Bi2O3 becomes mechanically unstable at pressures beyond 19.3 GPa and dynamically unstable above 11.5 GPa. These instabilities could be responsible for the amorphization of bismite observed experimentally between 15 and 20 GPa.This research was supported by the Spanish Ministerio de Economia y Competitividad under Projects MAT2016-75586-C4-2-P/3-P and MAT2015-71070-REDC. P.R.-H. and A.M. acknowledge Red Espanola de SupercomputaciOn (RES) and MALTA-Cluster for the computing time.ElsevierDepartamento de Física AplicadaEscuela Técnica Superior de Ingeniería Aeroespacial y Diseño IndustrialInstituto de Diseño para la Fabricación y Producción AutomatizadaEscuela Politécnica Superior de AlcoyCentro de Tecnologías Físicas: Acústica, Materiales y AstrofísicaMinisterio de Economía y CompetitividadRepositorio Institucional de la Universitat Politècnica de València Riunet20192019-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfapplication/pdfhttps://riunet.upv.es/handle/10251/156017reponame:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valénciainstname:Universitat Politècnica de València (UPV)InglésengMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-3-P ESTUDIO AB INITIO DE COMPUESTOS ABX4, ABO3, A2X3, PEROVSKITAS Y NANOMATERIALES BAJO CONDICIONES EXTREMASMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2015-71070-REDC MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAMMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-2-P COMPUESTOS ABO3 Y A2X3 EN CONDICIONES EXTREMAS DE PRESION Y TEMPERATURAopen accesshttp://purl.org/coar/access_right/c_abf2Reconocimiento - No comercial - Sin obra derivada (by-nc-nd) http://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:riunet.upv.es:10251/1560172026-06-13T07:49:27Z
dc.title.none.fl_str_mv Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability
title Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability
spellingShingle Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability
Gomis, O.|||0000-0001-6763-0638
Oxides
Ab initio calculations
High pressure
Elastic properties
Thermodynamic properties
FISICA APLICADA
title_short Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability
title_full Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability
title_fullStr Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability
title_full_unstemmed Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability
title_sort Elastic and thermodynamic properties of alpha-Bi2O3 at high pressures: Study of mechanical and dynamical stability
dc.creator.none.fl_str_mv Gomis, O.|||0000-0001-6763-0638
Manjón, Francisco-Javier|||0000-0002-3926-1705
Rodríguez-Hernández, Plácida
MUÑOZ, ALFONSO
author Gomis, O.|||0000-0001-6763-0638
author_facet Gomis, O.|||0000-0001-6763-0638
Manjón, Francisco-Javier|||0000-0002-3926-1705
Rodríguez-Hernández, Plácida
MUÑOZ, ALFONSO
author_role author
author2 Manjón, Francisco-Javier|||0000-0002-3926-1705
Rodríguez-Hernández, Plácida
MUÑOZ, ALFONSO
author2_role author
author
author
dc.contributor.none.fl_str_mv Departamento de Física Aplicada
Escuela Técnica Superior de Ingeniería Aeroespacial y Diseño Industrial
Instituto de Diseño para la Fabricación y Producción Automatizada
Escuela Politécnica Superior de Alcoy
Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica
Ministerio de Economía y Competitividad
Repositorio Institucional de la Universitat Politècnica de València Riunet
dc.subject.none.fl_str_mv Oxides
Ab initio calculations
High pressure
Elastic properties
Thermodynamic properties
FISICA APLICADA
topic Oxides
Ab initio calculations
High pressure
Elastic properties
Thermodynamic properties
FISICA APLICADA
description [EN] The elastic and thermodynamic properties of the monoclinic polymorph of bismuth oxide (alpha-Bi2O3); aka mineral bismite, have been theoretically investigated both at room pressure and under hydrostatic compression by means of first principles calculations based on density functional theory. In this work, the elastic stiffness coefficients, elastic moduli, Poisson's ratio, B/G ratio, elastic anisotropy indexes (A(B), A(G), A(1), A(2), A(3), Au) and directional dependence of Young modulus and linear compressibility have been obtained. Vickers hardness, and sound wave velocities have been calculated. Our simulations show that bismite has a high elastic anisotropy. alpha-Bi2O3 is a ductile material whose elastic anisotropy increases under compression and presents a stronger ability to resist volume compression than shear deformation at all pressures. Besides, it has a very small minimum thermal conductivity, which is well suited for thermoelectric applications. Finally, the mechanical and dynamical stability of bismite at high pressure has been studied and it has been found that alpha-Bi2O3 becomes mechanically unstable at pressures beyond 19.3 GPa and dynamically unstable above 11.5 GPa. These instabilities could be responsible for the amorphization of bismite observed experimentally between 15 and 20 GPa.
publishDate 2019
dc.date.none.fl_str_mv 2019
2019-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://riunet.upv.es/handle/10251/156017
url https://riunet.upv.es/handle/10251/156017
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-3-P ESTUDIO AB INITIO DE COMPUESTOS ABX4, ABO3, A2X3, PEROVSKITAS Y NANOMATERIALES BAJO CONDICIONES EXTREMAS
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2015-71070-REDC MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 MAT2016-75586-C4-2-P COMPUESTOS ABO3 Y A2X3 EN CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reconocimiento - No comercial - Sin obra derivada (by-nc-nd)
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Reconocimiento - No comercial - Sin obra derivada (by-nc-nd)
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
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:RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
instname:Universitat Politècnica de València (UPV)
instname_str Universitat Politècnica de València (UPV)
reponame_str RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
collection RiuNet. Repositorio Institucional de la Universitat Politécnica de Valéncia
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,300724

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