Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations

Autores
Murshed, M. Mangir; Mendive, Cecilia Beatriz; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; Lipinska, Kris; Cornelius, Andrew L.; Huq, ashfia; Gesing, Thorsten
Año de publicación
2014
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The lattice thermal expansion of mullite-type PbFeBO4 is presented in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. The unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.
Fil: Murshed, M. Mangir. Universitat Bremen; Alemania
Fil: Mendive, Cecilia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Curti, Mariano. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Nénert, Gwilherm. Institut Laue-Langevin; Francia
Fil: Kalita, Patricia E.. University of Nevada Las Vegas; Estados Unidos
Fil: Lipinska, Kris. University of Nevada Las Vegas; Estados Unidos
Fil: Cornelius, Andrew L.. University of Nevada Las Vegas; Estados Unidos
Fil: Huq, ashfia. Oak Ridge National Laboratory; Estados Unidos
Fil: Gesing, Thorsten. Universitat Bremen; Alemania
Materia
Inorganic Compounds
Raman Spectroscopy
X-Ray Diffraction
Thermal Expansion
Equations-Of-State
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:11336/35115
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/35115
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculationsMurshed, M. MangirMendive, Cecilia BeatrizCurti, MarianoNénert, GwilhermKalita, Patricia E.Lipinska, KrisCornelius, Andrew L.Huq, ashfiaGesing, ThorstenInorganic CompoundsRaman SpectroscopyX-Ray DiffractionThermal ExpansionEquations-Of-Statehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The lattice thermal expansion of mullite-type PbFeBO4 is presented in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. The unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.Fil: Murshed, M. Mangir. Universitat Bremen; AlemaniaFil: Mendive, Cecilia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; ArgentinaFil: Curti, Mariano. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; ArgentinaFil: Nénert, Gwilherm. Institut Laue-Langevin; FranciaFil: Kalita, Patricia E.. University of Nevada Las Vegas; Estados UnidosFil: Lipinska, Kris. University of Nevada Las Vegas; Estados UnidosFil: Cornelius, Andrew L.. University of Nevada Las Vegas; Estados UnidosFil: Huq, ashfia. Oak Ridge National Laboratory; Estados UnidosFil: Gesing, Thorsten. Universitat Bremen; AlemaniaPergamon-Elsevier Science Ltd.2014-11info: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/11336/35115Murshed, M. Mangir; Mendive, Cecilia Beatriz; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; et al.; Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations; Pergamon-Elsevier Science Ltd.; Materials Research Bulletin; 59; 11-2014; 170-1780025-5408CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.materresbull.2014.07.005info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0025540814003705info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:04:38Zoai:ri.conicet.gov.ar:11336/35115instacron: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 11:04:38.73CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
title Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
spellingShingle Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
Murshed, M. Mangir
Inorganic Compounds
Raman Spectroscopy
X-Ray Diffraction
Thermal Expansion
Equations-Of-State
title_short Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
title_full Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
title_fullStr Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
title_full_unstemmed Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
title_sort Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
dc.creator.none.fl_str_mv Murshed, M. Mangir
Mendive, Cecilia Beatriz
Curti, Mariano
Nénert, Gwilherm
Kalita, Patricia E.
Lipinska, Kris
Cornelius, Andrew L.
Huq, ashfia
Gesing, Thorsten
author Murshed, M. Mangir
author_facet Murshed, M. Mangir
Mendive, Cecilia Beatriz
Curti, Mariano
Nénert, Gwilherm
Kalita, Patricia E.
Lipinska, Kris
Cornelius, Andrew L.
Huq, ashfia
Gesing, Thorsten
author_role author
author2 Mendive, Cecilia Beatriz
Curti, Mariano
Nénert, Gwilherm
Kalita, Patricia E.
Lipinska, Kris
Cornelius, Andrew L.
Huq, ashfia
Gesing, Thorsten
author2_role author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Inorganic Compounds
Raman Spectroscopy
X-Ray Diffraction
Thermal Expansion
Equations-Of-State
topic Inorganic Compounds
Raman Spectroscopy
X-Ray Diffraction
Thermal Expansion
Equations-Of-State
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The lattice thermal expansion of mullite-type PbFeBO4 is presented in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. The unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.
Fil: Murshed, M. Mangir. Universitat Bremen; Alemania
Fil: Mendive, Cecilia Beatriz. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Curti, Mariano. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina
Fil: Nénert, Gwilherm. Institut Laue-Langevin; Francia
Fil: Kalita, Patricia E.. University of Nevada Las Vegas; Estados Unidos
Fil: Lipinska, Kris. University of Nevada Las Vegas; Estados Unidos
Fil: Cornelius, Andrew L.. University of Nevada Las Vegas; Estados Unidos
Fil: Huq, ashfia. Oak Ridge National Laboratory; Estados Unidos
Fil: Gesing, Thorsten. Universitat Bremen; Alemania
description The lattice thermal expansion of mullite-type PbFeBO4 is presented in this study. The thermal expansion coefficients of the metric parameters were obtained from composite data collected from temperature-dependent neutron and X-ray powder diffraction between 10 K and 700 K. The volume thermal expansion was modeled using extended Grüneisen first-order approximation to the zero-pressure equation of state. The additive frame of the model includes harmonic, quasi-harmonic and intrinsic anharmonic potentials to describe the change of the internal energy as a function of temperature. The unit-cell volume at zero-pressure and 0 K was optimized during the DFT simulations. Harmonic frequencies of the optical Raman modes at the Γ-point of the Brillouin zone at 0 K were also calculated by DFT, which help to assign and crosscheck the experimental frequencies. The low-temperature Raman spectra showed significant anomaly in the antiferromagnetic regions, leading to softening or hardening of some phonons. Selected modes were analyzed using a modified Klemens model. The shift of the frequencies and the broadening of the line-widths helped to understand the anharmonic vibrational behaviors of the PbO4, FeO6 and BO3 polyhedra as a function of temperature.
publishDate 2014
dc.date.none.fl_str_mv 2014-11
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/11336/35115
Murshed, M. Mangir; Mendive, Cecilia Beatriz; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; et al.; Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations; Pergamon-Elsevier Science Ltd.; Materials Research Bulletin; 59; 11-2014; 170-178
0025-5408
CONICET Digital
CONICET
url http://hdl.handle.net/11336/35115
identifier_str_mv Murshed, M. Mangir; Mendive, Cecilia Beatriz; Curti, Mariano; Nénert, Gwilherm; Kalita, Patricia E.; et al.; Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations; Pergamon-Elsevier Science Ltd.; Materials Research Bulletin; 59; 11-2014; 170-178
0025-5408
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.materresbull.2014.07.005
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0025540814003705
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 Pergamon-Elsevier Science Ltd.
publisher.none.fl_str_mv Pergamon-Elsevier Science Ltd.
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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