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

Autor(es)

Ferrer, M. M. ^[1] ; Gouveia, A. F. ^[1] ; Gracia, L. ^[2] ; Longo, E. ^[3] ; Andres, J. ^[2]

Afiliação do(s) autor(es)

^[1] Univ Fed Sao Carlos, INCTMN UFSCar, POB 676, BR-13565905 Sao Carlos, SP - Brazil

^[2] Univ Jaume 1, Dept Analyt & Phys Chem, Castellon de La Plana 12071 - Spain

^[3] Univ Estadual Paulista, INCTMN UNESP, POB 355, BR-14801907 Araraquara, SP - Brazil

• Tipo de documento: Artigo Científico
• Fonte: MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING; v. 24, n. 2 FEB 2016.
• Citações Web of Science: 26

Resumo

Essentially, 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, alpha-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. (AU)

• Processo FAPESP: 12/14468-1 - Desenvolvimento e Interpretação Teórica e Experimental do Sistema BaZrO3@ZnS
• Beneficiário: Mateus Meneghetti Ferrer
• Modalidade de apoio: Bolsas no Brasil - Doutorado
• Processo FAPESP: 13/26671-9 - Estudo teórico-experimental de semicondutores multifuncionais
• Beneficiário: Amanda Fernandes Gouveia
• Modalidade de apoio: Bolsas no Brasil - Doutorado
• Processo FAPESP: 13/07296-2 - CDMF - Centro de Desenvolvimento de Materiais Funcionais
• Beneficiário: Elson Longo da Silva
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 14/04350-9 - Estudos teóricos do BaZrO3 decorado com ZnS
• Beneficiário: Mateus Meneghetti Ferrer
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Doutorado