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dc.contributor.author
Murshed, M. Mangir
dc.contributor.author
Mendive, Cecilia Beatriz
dc.contributor.author
Curti, Mariano
dc.contributor.author
Nénert, Gwilherm
dc.contributor.author
Kalita, Patricia E.
dc.contributor.author
Lipinska, Kris
dc.contributor.author
Cornelius, Andrew L.
dc.contributor.author
Huq, ashfia
dc.contributor.author
Gesing, Thorsten
dc.date.available
2018-01-30T19:48:19Z
dc.date.issued
2014-11
dc.identifier.citation
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
dc.identifier.issn
0025-5408
dc.identifier.uri
http://hdl.handle.net/11336/35115
dc.description.abstract
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.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Pergamon-Elsevier Science Ltd.
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Inorganic Compounds
dc.subject
Raman Spectroscopy
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X-Ray Diffraction
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Thermal Expansion
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Equations-Of-State
dc.subject.classification
Otras Ciencias Químicas
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Ciencias Químicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Anisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-01-30T19:05:45Z
dc.journal.volume
59
dc.journal.pagination
170-178
dc.journal.pais
Estados Unidos
dc.journal.ciudad
New York
dc.description.fil
Fil: Murshed, M. Mangir. Universitat Bremen; Alemania
dc.description.fil
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
dc.description.fil
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
dc.description.fil
Fil: Nénert, Gwilherm. Institut Laue-Langevin; Francia
dc.description.fil
Fil: Kalita, Patricia E.. University of Nevada Las Vegas; Estados Unidos
dc.description.fil
Fil: Lipinska, Kris. University of Nevada Las Vegas; Estados Unidos
dc.description.fil
Fil: Cornelius, Andrew L.. University of Nevada Las Vegas; Estados Unidos
dc.description.fil
Fil: Huq, ashfia. Oak Ridge National Laboratory; Estados Unidos
dc.description.fil
Fil: Gesing, Thorsten. Universitat Bremen; Alemania
dc.journal.title
Materials Research Bulletin
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.materresbull.2014.07.005
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0025540814003705
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