Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights
Autor(a) principal: | |
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Data de Publicação: | 2016 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.ceramint.2016.03.225 http://hdl.handle.net/11449/178169 |
Resumo: | 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. |
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Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insightsBaWO4 crystalsCo-precipitation methodDFT calculationsMorphologySurface energiesBaWO4 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.Department of Analytical and Physical Chemistry University Jaume i (UJI)CDMF-UFSCar Universidade Federal de São Carlos, PO Box 676PPGEM-IFMA Instituto Federal Do MaranhãoDepartment of Chemistry Universidade Federal de Goiás Regional Catalão, Av.Dr.Lamartine Pinto de AvelarCDMF-UNESP Universidade Estadual Paulista, CEP 14801-907CDMF-UNESP Universidade Estadual Paulista, CEP 14801-907University Jaume i (UJI)Universidade Federal de São Carlos (UFSCar)Instituto Federal Do MaranhãoUniversidade Federal de Goiás (UFG)Universidade Estadual Paulista (Unesp)Oliveira, Marisa CarvalhoGracia, LourdesNogueira, Içamira CostaDo Carmo Gurgel, Maria FernandaMercury, Jose Manuel RivasLongo, Elson [UNESP]Andrés, Juan2018-12-11T17:29:08Z2018-12-11T17:29:08Z2016-07-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article10913-10921application/pdfhttp://dx.doi.org/10.1016/j.ceramint.2016.03.225Ceramics International, v. 42, n. 9, p. 10913-10921, 2016.0272-8842http://hdl.handle.net/11449/17816910.1016/j.ceramint.2016.03.2252-s2.0-849794648732-s2.0-84979464873.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengCeramics International0,784info:eu-repo/semantics/openAccess2023-12-24T06:22:23Zoai:repositorio.unesp.br:11449/178169Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462023-12-24T06:22:23Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights |
title |
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights |
spellingShingle |
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights Oliveira, Marisa Carvalho BaWO4 crystals Co-precipitation method DFT calculations Morphology Surface energies |
title_short |
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights |
title_full |
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights |
title_fullStr |
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights |
title_full_unstemmed |
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights |
title_sort |
Synthesis and morphological transformation of BaWO4 crystals: Experimental and theoretical insights |
author |
Oliveira, Marisa Carvalho |
author_facet |
Oliveira, Marisa Carvalho Gracia, Lourdes Nogueira, Içamira Costa Do Carmo Gurgel, Maria Fernanda Mercury, Jose Manuel Rivas Longo, Elson [UNESP] Andrés, Juan |
author_role |
author |
author2 |
Gracia, Lourdes Nogueira, Içamira Costa Do Carmo Gurgel, Maria Fernanda Mercury, Jose Manuel Rivas Longo, Elson [UNESP] Andrés, Juan |
author2_role |
author author author author author author |
dc.contributor.none.fl_str_mv |
University Jaume i (UJI) Universidade Federal de São Carlos (UFSCar) Instituto Federal Do Maranhão Universidade Federal de Goiás (UFG) Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Oliveira, Marisa Carvalho Gracia, Lourdes Nogueira, Içamira Costa Do Carmo Gurgel, Maria Fernanda Mercury, Jose Manuel Rivas Longo, Elson [UNESP] Andrés, Juan |
dc.subject.por.fl_str_mv |
BaWO4 crystals Co-precipitation method DFT calculations Morphology Surface energies |
topic |
BaWO4 crystals Co-precipitation method DFT calculations Morphology Surface energies |
description |
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. |
publishDate |
2016 |
dc.date.none.fl_str_mv |
2016-07-01 2018-12-11T17:29:08Z 2018-12-11T17:29:08Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1016/j.ceramint.2016.03.225 Ceramics International, v. 42, n. 9, p. 10913-10921, 2016. 0272-8842 http://hdl.handle.net/11449/178169 10.1016/j.ceramint.2016.03.225 2-s2.0-84979464873 2-s2.0-84979464873.pdf |
url |
http://dx.doi.org/10.1016/j.ceramint.2016.03.225 http://hdl.handle.net/11449/178169 |
identifier_str_mv |
Ceramics International, v. 42, n. 9, p. 10913-10921, 2016. 0272-8842 10.1016/j.ceramint.2016.03.225 2-s2.0-84979464873 2-s2.0-84979464873.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Ceramics International 0,784 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
10913-10921 application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1792962165597011968 |