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Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights
dc.contributor.author | Carvalho de Oliveira, Marisa | |
dc.contributor.author | Gracia, Lourdes | |
dc.contributor.author | Costa Nogueira, Içamira | |
dc.contributor.author | Do Carmo Gurgel, Maria Fernanda | |
dc.contributor.author | Rivas Mercury, José Manuel | |
dc.contributor.author | Longo, Elson | |
dc.contributor.author | Andres, Juan | |
dc.date.accessioned | 2016-05-12T14:17:01Z | |
dc.date.available | 2016-05-12T14:17:01Z | |
dc.date.issued | 2016 | |
dc.identifier.citation | OLIVEIRA, Marisa Carvalho, et al. Synthesis and morphological transformation of BaWO 4 crystals: Experimental and theoretical insights. Ceramics International, 2016, vol. 42, no 9, p. 10913-10921. | ca_CA |
dc.identifier.issn | 0272-8842 | |
dc.identifier.issn | 1873-3956 | |
dc.identifier.uri | http://hdl.handle.net/10234/159603 | |
dc.description.abstract | BaWO4 crystals have been obtained by a co-precipitation method, and their structures were characterized by X-ray diffraction and Rietveld refinement techniques, while field emission scanning electron microscopy was utilized to investigate the morphology of the as-synthesized aggregates. Geometries, bulk electronic properties, surface energies, and surface tension of the obtained BaWO4 crystals were evaluated using first-principles quantum mechanical calculations. A theoretical model based on the Wulff construction was introduced to explain possible crystal morphologies by tuning their surface chemistry, which is related to the relative stability of the faceted crystals. Both the experimental and theoretical data revealed the presence of (112), (001), and (100) facets with low values of surface energy in the BaWO4 crystals. The experimental morphologies of the as-synthesized samples are similar to the theoretically obtained shapes when surface energy values for the (001) and (100) surfaces are increased simultaneously. | ca_CA |
dc.description.sponsorShip | This work was financially supported by the following Spanish research funding institutions: CTQ2012-36253-C03-02 project (Ministerio de Economia y Competitividad), PrometeoII/2014/022 and ACOMP/2014/270 projects (Generalitat Valenciana), Brazilian Research Funding Institutions: CNPq (INCTMN 573636/2008-7), FAPESP-CDMF (2013/07296-2), CAPES/PNPD 1268069, CAPES (process A104/2013 and 99999.002998/2014-09), and Programa de Cooperación Científica con Iberoamerica (Brasil) of Ministerio de Educación (PHBP14-00020). J.A. acknowledges to Ministerio de Economia y Competitividad, “Salvador Madariaga” program, PRX15/00261. L.G. acknowledges Banco Santander (Becas Iberoamérica: Jóvenes profesores e investigadores). M.C. acknowledges Generalitat Valenciana for Santiago Grisolia Program2015/033. | ca_CA |
dc.format.extent | 9 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Elsevier | ca_CA |
dc.relation.isPartOf | Ceramics International Volume 42, Issue 9, July 2016, Pages 10913–10921 | ca_CA |
dc.rights | © 2016 Elsevier Ltd and Techna Group S.r.l. All rights reserved. | ca_CA |
dc.rights | Attribution-NonCommercial-NoDerivs 4.0 Spain | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | BaWO4 crystals | ca_CA |
dc.subject | Co-precipitation method | ca_CA |
dc.subject | Morphology | ca_CA |
dc.subject | DFT calculations | ca_CA |
dc.subject | Surface energies | ca_CA |
dc.title | Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1016/j.ceramint.2016.03.225 | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | http://www.sciencedirect.com/science/article/pii/S0272884216303674 | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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