A 3D platform for the morphology modulation of materials: First principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4, α-Fe2O3, and In2O3

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dc.contributor.authorFerrer, M. M.
dc.contributor.authorGouveia, A. F.
dc.contributor.authorGracia, L.
dc.contributor.authorLongo, E. [UNESP]
dc.contributor.authorAndrés, J.
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversity Jaume i (UJI)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2018-12-11T17:26:53Z
dc.date.available2018-12-11T17:26:53Z
dc.date.issued2016-01-12
dc.description.abstractEssentially, the exposed crystal planes of a given material, which primarily determine their morphology, tremendously affect its behavior. First principle calculations, based on the Wulff construction model and broken bonding density index, have been performed to calculate the equilibrium and their transformations for different metal oxides: Co3O4, α-Fe2O3, and In2O3. Present results point out that starting by surface thermodynamics is a helpful approach to predict and assess the morphology transformations of these materials. These complete set of morphologies may serve as a guide for researchers, when analyzing the images from electron microscopies, to gain further understanding of how to control crystal shape synthetically by tuning the surface chemistry and by controlling the relative values of surface energies.en
dc.description.affiliationINCTMN-UFSCar Universidade Federal de São Carlos, PO Box 676
dc.description.affiliationDepartment of Analytical and Physical Chemistry University Jaume i (UJI)
dc.description.affiliationINCTMN-UNESP Universidade Estadual Paulista, PO Box 355
dc.description.affiliationUnespINCTMN-UNESP Universidade Estadual Paulista, PO Box 355
dc.identifierhttp://dx.doi.org/10.1088/0965-0393/24/2/025007
dc.identifier.citationModelling and Simulation in Materials Science and Engineering, v. 24, n. 2, 2016.
dc.identifier.doi10.1088/0965-0393/24/2/025007
dc.identifier.file2-s2.0-84955490829.pdf
dc.identifier.issn1361-651X
dc.identifier.issn0965-0393
dc.identifier.scopus2-s2.0-84955490829
dc.identifier.urihttp://hdl.handle.net/11449/177740
dc.language.isoeng
dc.relation.ispartofModelling and Simulation in Materials Science and Engineering
dc.relation.ispartofsjr0,821
dc.rights.accessRightsAcesso aberto
dc.sourceScopus
dc.subjectCo3O4
dc.subjectIn2O3
dc.subjectmorphology
dc.subjectsurface energy
dc.subjectWulff construction
dc.subjectα-Fe2O3
dc.titleA 3D platform for the morphology modulation of materials: First principles calculations on the thermodynamic stability and surface structure of metal oxides: Co3O4, α-Fe2O3, and In2O3en
dc.typeArtigo

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