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dc.provenanceCONICET-
dc.creatorGesing, Th. M.-
dc.creatorMendive, Cecilia Beatriz-
dc.creatorCurti, Mariano-
dc.creatorHansmann, David-
dc.creatorNénert, G-
dc.creatorKalita, P.E.-
dc.creatorLipinska, K.E.-
dc.creatorHuq, A.-
dc.creatorCornelius, A.L.-
dc.creatorMurshed, M.M.-
dc.date2017-09-29T19:40:16Z-
dc.date2017-09-29T19:40:16Z-
dc.date2013-08-
dc.date2017-09-27T15:37:45Z-
dc.date.accessioned2019-04-29T15:32:13Z-
dc.date.available2019-04-29T15:32:13Z-
dc.date.issued2017-09-29T19:40:16Z-
dc.date.issued2017-09-29T19:40:16Z-
dc.date.issued2013-08-
dc.date.issued2017-09-27T15:37:45Z-
dc.identifierGesing, Th. M.; Mendive, Cecilia Beatriz; Curti, Mariano; Hansmann, David; Nénert, G; et al.; Structural properties of mullite-type Pb(Al1–xMnx)BO4; Oldenbourg Wissenschaftsverlag; Zeitschrift für Kristallographie - Crystalline Materials; 228; 10; 8-2013; 532-543-
dc.identifier2194-4946-
dc.identifierhttp://hdl.handle.net/11336/25492-
dc.identifierCONICET Digital-
dc.identifierCONICET-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/295997-
dc.descriptionWe report on the structural characterization of the mullite-type PbAl1-xMnxBO4 series using neutron, synchrotron and in-house X-ray powder diffraction, Raman spectroscopy and density functional theory (DFT) calculations. The planar geometry of the BO3 group changes only slightly over the whole composition range. The rigid BO3 group plays the dominant roles in the thermal contraction in the a-direction followed by expansion in the b- and c-directions, leading to a correlation a · b/c ~ unity. The unit-cell volume at zero-pressure and 0 K was obtained, as well evaluated as the isothermal bulk-modulus from pressure dependent synchrotron X-ray diffraction using a diamond anvil cell as well as DFT calculations. Thermal expansion of the metric parameters was modeled using a first-order Grüneisen approximation for the zero-pressure equation of state. We used the double-Debye-double-Einstein- Anharmonicity model to calculate the temperature-dependent internal energy of the crystalline end members. The simulation helped to understand the anisotropic thermal expansion and together with the experimental and calculated bulk moduli to approximate the thermodynamic Grüneisen parameters.-
dc.descriptionFil: Gesing, Th. M.. Universitat Bremen; Alemania-
dc.descriptionFil: Mendive, Cecilia Beatriz. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina-
dc.descriptionFil: Curti, Mariano. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina-
dc.descriptionFil: Hansmann, David. Universidad Nacional de Mar del Plata. Facultad de Ciencias Exactas y Naturales. Departamento de Física; Argentina-
dc.descriptionFil: Nénert, G. Institut Laue-Langevin; Francia-
dc.descriptionFil: Kalita, P.E.. University of Nevada Las Vegas; Estados Unidos-
dc.descriptionFil: Lipinska, K.E.. University of Nevada Las Vegas; Estados Unidos-
dc.descriptionFil: Huq, A.. Oak Ridge National Laboratory; Estados Unidos-
dc.descriptionFil: Cornelius, A.L.. University of Nevada Las Vegas; Estados Unidos-
dc.descriptionFil: Murshed, M.M.. Universitat Bremen; Alemania-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherOldenbourg Wissenschaftsverlag-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1524/zkri.2013.1640-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://www.degruyter.com/view/j/zkri.2013.228.issue-10/zkri.2013.1640/zkri.2013.1640.xml-
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.source.urihttp://hdl.handle.net/11336/18084-
dc.subjectMULLITE-TYPE-
dc.subjectCRYSTAL STRUCTURE-
dc.subjectTHERMAL EXPANSION-
dc.subjectSPECTROSCOPY-
dc.subjectDENSITY FUNCTIONAL THEORY-
dc.subjectOtras Ciencias Químicas-
dc.subjectCiencias Químicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.subjectNano-materiales-
dc.subjectNanotecnología-
dc.subjectINGENIERÍAS Y TECNOLOGÍAS-
dc.titleStructural properties of mullite-type Pb(Al1–xMnx)BO4-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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