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dc.creatorMurshed, M. Mangir-
dc.creatorMendive, Cecilia Beatriz-
dc.creatorCurti, Mariano-
dc.creatorNénert, Gwilherm-
dc.creatorKalita, Patricia E.-
dc.creatorLipinska, Kris-
dc.creatorCornelius, Andrew L.-
dc.creatorHuq, ashfia-
dc.creatorGesing, Thorsten-
dc.date2018-01-30T19:48:19Z-
dc.date2018-01-30T19:48:19Z-
dc.date2014-11-
dc.date2018-01-30T19:05:45Z-
dc.date.accessioned2019-04-29T15:42:43Z-
dc.date.available2019-04-29T15:42:43Z-
dc.date.issued2014-11-
dc.identifierMurshed, 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.identifier0025-5408-
dc.identifierhttp://hdl.handle.net/11336/35115-
dc.identifierCONICET Digital-
dc.identifierCONICET-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/300095-
dc.descriptionThe 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.descriptionFil: Murshed, M. Mangir. Universitat Bremen; Alemania-
dc.descriptionFil: 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.descriptionFil: 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.descriptionFil: Nénert, Gwilherm. Institut Laue-Langevin; Francia-
dc.descriptionFil: Kalita, Patricia E.. University of Nevada Las Vegas; Estados Unidos-
dc.descriptionFil: Lipinska, Kris. University of Nevada Las Vegas; Estados Unidos-
dc.descriptionFil: Cornelius, Andrew L.. University of Nevada Las Vegas; Estados Unidos-
dc.descriptionFil: Huq, ashfia. Oak Ridge National Laboratory; Estados Unidos-
dc.descriptionFil: Gesing, Thorsten. Universitat Bremen; Alemania-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherPergamon-Elsevier Science Ltd.-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.materresbull.2014.07.005-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0025540814003705-
dc.rightsinfo:eu-repo/semantics/restrictedAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.subjectInorganic compounds-
dc.subjectRaman spectroscopy-
dc.subjectX-ray diffraction-
dc.subjectThermal expansion-
dc.subjectEquations-of-state-
dc.subjectOtras Ciencias Químicas-
dc.subjectCiencias Químicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleAnisotropic lattice thermal expansion of PbFeBO4: A study by X-ray and neutron diffraction, Raman spectroscopy and DFT calculations-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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