Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights

dc.contributor.authorOliveira, Marisa Carvalho
dc.contributor.authorGracia, Lourdes
dc.contributor.authorNogueira, Içamira Costa
dc.contributor.authorDo Carmo Gurgel, Maria Fernanda
dc.contributor.authorMercury, Jose Manuel Rivas
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorAndrés, Juan
dc.contributor.institutionUniversity Jaume i (UJI)
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionInstituto Federal Do Maranhão
dc.contributor.institutionUniversidade Federal de Goiás (UFG)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2018-12-11T17:29:08Z
dc.date.available2018-12-11T17:29:08Z
dc.date.issued2016-07-01
dc.description.abstractBaWO4 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.en
dc.description.affiliationDepartment of Analytical and Physical Chemistry University Jaume i (UJI)
dc.description.affiliationCDMF-UFSCar Universidade Federal de São Carlos, PO Box 676
dc.description.affiliationPPGEM-IFMA Instituto Federal Do Maranhão
dc.description.affiliationDepartment of Chemistry Universidade Federal de Goiás Regional Catalão, Av.Dr.Lamartine Pinto de Avelar
dc.description.affiliationCDMF-UNESP Universidade Estadual Paulista, CEP 14801-907
dc.description.affiliationUnespCDMF-UNESP Universidade Estadual Paulista, CEP 14801-907
dc.format.extent10913-10921
dc.identifierhttp://dx.doi.org/10.1016/j.ceramint.2016.03.225
dc.identifier.citationCeramics International, v. 42, n. 9, p. 10913-10921, 2016.
dc.identifier.doi10.1016/j.ceramint.2016.03.225
dc.identifier.file2-s2.0-84979464873.pdf
dc.identifier.issn0272-8842
dc.identifier.scopus2-s2.0-84979464873
dc.identifier.urihttp://hdl.handle.net/11449/178169
dc.language.isoeng
dc.relation.ispartofCeramics International
dc.relation.ispartofsjr0,784
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.subjectBaWO4 crystals
dc.subjectCo-precipitation method
dc.subjectDFT calculations
dc.subjectMorphology
dc.subjectSurface energies
dc.titleSynthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insightsen
dc.typeArtigo

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