Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure

Autores
Caravaca, Maria de Los Angeles Dominga; Miño, Julio C.; Pérez, V.J.; Casali, Ricardo Antonio; Ponce Altamirano, Claudio Ariel
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this work, we study theoretically the elastic properties of the orthorhombic (Pnma) high-pressure phase of IV-B group oxides: titania, zirconia and hafnia. By means of the self-consistent SIESTA code, pseudopotentials, density functional theory in the LDA and GGA approximations, the total energies, hydrostatic pressures and stress tensor components are calculated. From the stress-strain relationships, in the linear regime, the elastic constants C ij are determined. Derived elastic constants, such as bulk, Young's and shear modulus, Poisson coefficient and brittle/ductile behavior are estimated with the polycrystalline approach, using Voigt-Reuss-Hill theories. We have found that C11, C22 and C33 elastic constants of hafnia and zirconia show increased strength with respect to the experimental values of the normal phase, P 21/c. A similar situation applies to titania if these constants are compared with its normal phase, rutile. However, shear elastic constants C44, C55 and C66 are similar to the values found in the normal phase. This fact increases the compound anisotropy as well as its ductile behavior. The dependence of unit-cell volumes under hydrostatic pressures is also analyzed. P-V data, fitted to third-order Birch-Murnaghan equations of state, provide the bulk modulus B0 and its pressure derivatives B′0. In this case, LDA estimations show good agreement with respect to recent measured bulk moduli of ZrO2 and HfO2. Thermo-acoustic properties, e.g. the propagation speed of transverse, longitudinal elastic waves together with associated Debye temperatures, are also estimated. © 2009 IOP Publishing Ltd.
Fil: Caravaca, Maria de Los Angeles Dominga. Universidad Nacional del Nordeste. Facultad de Ingeniería; Argentina
Fil: Miño, Julio C.. Universidad Nacional del Nordeste. Facultad de Ingeniería; Argentina
Fil: Pérez, V.J.. Universidad Nacional del Nordeste. Facultad de Ingeniería; Argentina
Fil: Casali, Ricardo Antonio. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina
Fil: Ponce Altamirano, Claudio Ariel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina
Materia
Ab Initio Study
Elastic Properties
Polycrystal
Semiconductor
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:11336/59721
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/59721
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structureCaravaca, Maria de Los Angeles DomingaMiño, Julio C.Pérez, V.J.Casali, Ricardo AntonioPonce Altamirano, Claudio ArielAb Initio StudyElastic PropertiesPolycrystalSemiconductorhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1In this work, we study theoretically the elastic properties of the orthorhombic (Pnma) high-pressure phase of IV-B group oxides: titania, zirconia and hafnia. By means of the self-consistent SIESTA code, pseudopotentials, density functional theory in the LDA and GGA approximations, the total energies, hydrostatic pressures and stress tensor components are calculated. From the stress-strain relationships, in the linear regime, the elastic constants C ij are determined. Derived elastic constants, such as bulk, Young's and shear modulus, Poisson coefficient and brittle/ductile behavior are estimated with the polycrystalline approach, using Voigt-Reuss-Hill theories. We have found that C11, C22 and C33 elastic constants of hafnia and zirconia show increased strength with respect to the experimental values of the normal phase, P 21/c. A similar situation applies to titania if these constants are compared with its normal phase, rutile. However, shear elastic constants C44, C55 and C66 are similar to the values found in the normal phase. This fact increases the compound anisotropy as well as its ductile behavior. The dependence of unit-cell volumes under hydrostatic pressures is also analyzed. P-V data, fitted to third-order Birch-Murnaghan equations of state, provide the bulk modulus B0 and its pressure derivatives B′0. In this case, LDA estimations show good agreement with respect to recent measured bulk moduli of ZrO2 and HfO2. Thermo-acoustic properties, e.g. the propagation speed of transverse, longitudinal elastic waves together with associated Debye temperatures, are also estimated. © 2009 IOP Publishing Ltd.Fil: Caravaca, Maria de Los Angeles Dominga. Universidad Nacional del Nordeste. Facultad de Ingeniería; ArgentinaFil: Miño, Julio C.. Universidad Nacional del Nordeste. Facultad de Ingeniería; ArgentinaFil: Pérez, V.J.. Universidad Nacional del Nordeste. Facultad de Ingeniería; ArgentinaFil: Casali, Ricardo Antonio. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; ArgentinaFil: Ponce Altamirano, Claudio Ariel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; ArgentinaIOP Publishing2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/59721Caravaca, Maria de Los Angeles Dominga; Miño, Julio C.; Pérez, V.J.; Casali, Ricardo Antonio; Ponce Altamirano, Claudio Ariel; Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure; IOP Publishing; Journal of Physics: Condensed Matter; 21; 1; 12-20090953-89841361-648XCONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/21/1/015501/metainfo:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/21/1/015501info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:34:00Zoai:ri.conicet.gov.ar:11336/59721instacron: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:34982025-09-29 10:34:01.205CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure
title Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure
spellingShingle Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure
Caravaca, Maria de Los Angeles Dominga
Ab Initio Study
Elastic Properties
Polycrystal
Semiconductor
title_short Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure
title_full Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure
title_fullStr Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure
title_full_unstemmed Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure
title_sort Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure
dc.creator.none.fl_str_mv Caravaca, Maria de Los Angeles Dominga
Miño, Julio C.
Pérez, V.J.
Casali, Ricardo Antonio
Ponce Altamirano, Claudio Ariel
author Caravaca, Maria de Los Angeles Dominga
author_facet Caravaca, Maria de Los Angeles Dominga
Miño, Julio C.
Pérez, V.J.
Casali, Ricardo Antonio
Ponce Altamirano, Claudio Ariel
author_role author
author2 Miño, Julio C.
Pérez, V.J.
Casali, Ricardo Antonio
Ponce Altamirano, Claudio Ariel
author2_role author
author
author
author
dc.subject.none.fl_str_mv Ab Initio Study
Elastic Properties
Polycrystal
Semiconductor
topic Ab Initio Study
Elastic Properties
Polycrystal
Semiconductor
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv In this work, we study theoretically the elastic properties of the orthorhombic (Pnma) high-pressure phase of IV-B group oxides: titania, zirconia and hafnia. By means of the self-consistent SIESTA code, pseudopotentials, density functional theory in the LDA and GGA approximations, the total energies, hydrostatic pressures and stress tensor components are calculated. From the stress-strain relationships, in the linear regime, the elastic constants C ij are determined. Derived elastic constants, such as bulk, Young's and shear modulus, Poisson coefficient and brittle/ductile behavior are estimated with the polycrystalline approach, using Voigt-Reuss-Hill theories. We have found that C11, C22 and C33 elastic constants of hafnia and zirconia show increased strength with respect to the experimental values of the normal phase, P 21/c. A similar situation applies to titania if these constants are compared with its normal phase, rutile. However, shear elastic constants C44, C55 and C66 are similar to the values found in the normal phase. This fact increases the compound anisotropy as well as its ductile behavior. The dependence of unit-cell volumes under hydrostatic pressures is also analyzed. P-V data, fitted to third-order Birch-Murnaghan equations of state, provide the bulk modulus B0 and its pressure derivatives B′0. In this case, LDA estimations show good agreement with respect to recent measured bulk moduli of ZrO2 and HfO2. Thermo-acoustic properties, e.g. the propagation speed of transverse, longitudinal elastic waves together with associated Debye temperatures, are also estimated. © 2009 IOP Publishing Ltd.
Fil: Caravaca, Maria de Los Angeles Dominga. Universidad Nacional del Nordeste. Facultad de Ingeniería; Argentina
Fil: Miño, Julio C.. Universidad Nacional del Nordeste. Facultad de Ingeniería; Argentina
Fil: Pérez, V.J.. Universidad Nacional del Nordeste. Facultad de Ingeniería; Argentina
Fil: Casali, Ricardo Antonio. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina
Fil: Ponce Altamirano, Claudio Ariel. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina
description In this work, we study theoretically the elastic properties of the orthorhombic (Pnma) high-pressure phase of IV-B group oxides: titania, zirconia and hafnia. By means of the self-consistent SIESTA code, pseudopotentials, density functional theory in the LDA and GGA approximations, the total energies, hydrostatic pressures and stress tensor components are calculated. From the stress-strain relationships, in the linear regime, the elastic constants C ij are determined. Derived elastic constants, such as bulk, Young's and shear modulus, Poisson coefficient and brittle/ductile behavior are estimated with the polycrystalline approach, using Voigt-Reuss-Hill theories. We have found that C11, C22 and C33 elastic constants of hafnia and zirconia show increased strength with respect to the experimental values of the normal phase, P 21/c. A similar situation applies to titania if these constants are compared with its normal phase, rutile. However, shear elastic constants C44, C55 and C66 are similar to the values found in the normal phase. This fact increases the compound anisotropy as well as its ductile behavior. The dependence of unit-cell volumes under hydrostatic pressures is also analyzed. P-V data, fitted to third-order Birch-Murnaghan equations of state, provide the bulk modulus B0 and its pressure derivatives B′0. In this case, LDA estimations show good agreement with respect to recent measured bulk moduli of ZrO2 and HfO2. Thermo-acoustic properties, e.g. the propagation speed of transverse, longitudinal elastic waves together with associated Debye temperatures, are also estimated. © 2009 IOP Publishing Ltd.
publishDate 2009
dc.date.none.fl_str_mv 2009-12
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/11336/59721
Caravaca, Maria de Los Angeles Dominga; Miño, Julio C.; Pérez, V.J.; Casali, Ricardo Antonio; Ponce Altamirano, Claudio Ariel; Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure; IOP Publishing; Journal of Physics: Condensed Matter; 21; 1; 12-2009
0953-8984
1361-648X
CONICET Digital
CONICET
url http://hdl.handle.net/11336/59721
identifier_str_mv Caravaca, Maria de Los Angeles Dominga; Miño, Julio C.; Pérez, V.J.; Casali, Ricardo Antonio; Ponce Altamirano, Claudio Ariel; Ab initio study of the elastic properties of single and polycrystal TiO2, ZrO2 and HfO2 in the cotunnite structure; IOP Publishing; Journal of Physics: Condensed Matter; 21; 1; 12-2009
0953-8984
1361-648X
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://iopscience.iop.org/article/10.1088/0953-8984/21/1/015501/meta
info:eu-repo/semantics/altIdentifier/doi/10.1088/0953-8984/21/1/015501
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
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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 13.070432

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