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dc.contributor.author
Murshed, M. Mangir
dc.contributor.author
Mendive, Cecilia Beatriz
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dc.contributor.author
Curti, Mariano
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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.
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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
dc.subject
X-Ray Diffraction
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Thermal Expansion
dc.subject
Equations-Of-State
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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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
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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
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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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