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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.)

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

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Author(s):
Ferrer, M. M. [1] ; Gouveia, A. F. [1] ; Gracia, L. [2] ; Longo, E. [3] ; Andres, J. [2]
Total Authors: 5
Affiliation:
[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
Total Affiliations: 3
Document type: Journal article
Source: MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING; v. 24, n. 2 FEB 2016.
Web of Science Citations: 27
Abstract

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)

FAPESP's process: 14/04350-9 - Theoretical studies of BaZrO3 decorated with ZnS
Grantee:Mateus Meneghetti Ferrer
Support type: Scholarships abroad - Research Internship - Doctorate
FAPESP's process: 13/26671-9 - Theoretical and experimental study of multifunctional semiconductors
Grantee:Amanda Fernandes Gouveia
Support type: Scholarships in Brazil - Doctorate
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
FAPESP's process: 12/14468-1 - Development and theoretical-experimental interpretation of BaZrO3@ZnS system
Grantee:Mateus Meneghetti Ferrer
Support type: Scholarships in Brazil - Doctorate