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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

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

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Carvalho Oliveira, Marisa [1, 2] ; Gracia, Lourdes [1] ; Nogueira, Icamira Costa [3] ; do Carmo Gurgel, Maria Fernanda [4] ; Rivas Mercury, Jose Manuel [3] ; Longo, Elson [5] ; Andres, Juan [1]
Total Authors: 7
[1] Univ Jaume 1, Dept Analyt & Phys Chem, E-12071 Castellon de La Plana - Spain
[2] Univ Fed Sao Carlos, CDMF UFSCar, POB 676, BR-13565905 Sao Carlos, SP - Brazil
[3] Inst Fed Maranhao, PPGEM IFMA, BR-65030005 Sao Luis, MA - Brazil
[4] Univ Fed Goias, Dept Chem, Av Dr Lamartine Pinto de Avelar, BR-75704020 Catalao, Go - Brazil
[5] Univ Estadual Paulista, CDMF UNESP, POB 355, BR-14801907 Araraquara, SP - Brazil
Total Affiliations: 5
Document type: Journal article
Source: CERAMICS INTERNATIONAL; v. 42, n. 9, p. 10913-10921, JUL 2016.
Web of Science Citations: 13

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. (C) 2016 Elsevier Ltd and Techna Group S.r.l. All rights reserved. (AU)

FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
Grantee:Elson Longo da Silva
Support type: Research Grants - Research, Innovation and Dissemination Centers - RIDC