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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Mostra el registre complet de l'elementcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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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 In2O3Data de publicació
2016Editor
IOP PublishingISSN
0965-0393; 1361-651XCita bibliogràfica
M M Ferrer et al 2016 Modelling Simul. Mater. Sci. Eng. 24 025007Tipus de document
info:eu-repo/semantics/articleVersió de l'editorial
http://iopscience.iop.org/article/10.1088/0965-0393/24/2/025007Versió
info:eu-repo/semantics/acceptedVersionResum
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 ... [+]
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, 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. [-]
Publicat a
Modelling and Simulation in Materials Science and Engineering, Volume 24, Number 2Drets d'accés
http://rightsstatements.org/vocab/CNE/1.0/
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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