Computational simulations of morphological transformations by surface structures: The case of rutile TiO2 phase

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dc.contributor.authorDe Aquino Barbosa, Matheus [UNESP]
dc.contributor.authorDa Silva Lopes Fabris, Guilherme [UNESP]
dc.contributor.authorFerrer, Mateus Meneghetti [UNESP]
dc.contributor.authorDe Azevedo, Douglas Henrique Marcelino [UNESP]
dc.contributor.authorSambrano, Julio Ricardo [UNESP]
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2018-12-11T17:34:05Z
dc.date.available2018-12-11T17:34:05Z
dc.date.issued2017-07-01
dc.description.abstractComputational simulations based on periodic density functional theory have been carried out to investigate the control of crystal morphology by accurate values of surface energies by Wulff theorem. This method can be used as a very useful tool for the design and knowledge of synthesis of new materials. In a special case, rutile TiO2 phase, exhibits great variety of morphologies and properties making this system an interesting target for this approach. The low index, (100), (001), (101), (110), (111) surfaces were modeled and the respective surface energies produces the follows stability order: (110) < (010) < (101) < (001) < (111). The map of some morphologies routes was constructed from the calculated energies as a starting point without environmental influence and can be used to elucidate the influence of chemical routes. This method has helped in the knowledge of morphological modifications as a function of synthesis environment besides the connection between system characteristics and the exposed surfaces.en
dc.description.affiliationModeling and Molecular Simulations Group Universidade Estadual Paulista UNESP
dc.description.affiliationUnespModeling and Molecular Simulations Group Universidade Estadual Paulista UNESP
dc.format.extent920-925
dc.identifierhttp://dx.doi.org/10.1590/1980-5373-MR-2016-0709
dc.identifier.citationMaterials Research, v. 20, n. 4, p. 920-925, 2017.
dc.identifier.doi10.1590/1980-5373-MR-2016-0709
dc.identifier.fileS1516-14392017000400920.pdf
dc.identifier.issn1516-1439
dc.identifier.scieloS1516-14392017000400920
dc.identifier.scopus2-s2.0-85029494988
dc.identifier.urihttp://hdl.handle.net/11449/179177
dc.language.isoeng
dc.relation.ispartofMaterials Research
dc.relation.ispartofsjr0,398
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.subjectComputational simulations
dc.subjectDFT
dc.subjectMorphology
dc.subjectTiO2
dc.subjectWulff
dc.titleComputational simulations of morphological transformations by surface structures: The case of rutile TiO2 phaseen
dc.typeArtigo
unesp.departmentMatemática - FCpt

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