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Development and theoretical-experimental interpretation of BaZrO3@ZnS system

Grant number: 12/14468-1
Support type:Scholarships in Brazil - Doctorate
Effective date (Start): October 01, 2012
Effective date (End): March 30, 2016
Field of knowledge:Engineering - Materials and Metallurgical Engineering - Nonmetallic Materials
Principal Investigator:Elson Longo da Silva
Grantee:Mateus Meneghetti Ferrer
Home Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
Associated research grant:08/57872-1 - National Institute for Materials Science in Nanotechnology, AP.TEM
Associated scholarship(s):14/04350-9 - Theoretical studies of BaZrO3 decorated with ZnS, BE.EP.DR


Zirconium-based compounds have considerable physical and chemistry stability which provides a large amount of scientific and technological applications. These compounds have been shown effective to convert ionizing radiation in electromagnetic emissions in the visible region. Due to this property the Barium Zirconate (BaZrO3, abbreviated as BZO) is a promising compound to obtain new materials. For this, the use of the interface of the particles with other materials can be a good option for the increase of the material properties. Among the compounds , the Zinc Sulfide (ZnS) is interesting alternative for the surface modification of the material to be very versatile and have a high luminescence intensity (including radioluminescence). Therefore, this project aims to study and analyze the synthesis of BZO and BZO with ZnS clusters in the surface via microwave-assisted hydrothermal and solvothermal process. The characterizations of the samples will be made by X-ray diffraction, Ultraviolet-visible spectroscopy, Raman spectroscopy, scanning electron microscopy, transmission electron microscopy, photoluminescence spectroscopy and radioluminescence spectroscopy. The core-shell system will be modeled using ab initio periodic quantum-mechanical techniques in order to provide information about the structural and electronic arrangement of the system confirming the experimental data.

Scientific publications (9)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
OLIVEIRA, MARISA C.; GRACIA, LOURDES; NOGUEIRA, ICAMIRA C.; GURGEL, MARIA FERNANDA C.; MERCURY, JOSE MANUEL R.; LONGO, ELSON; ANDRES, JUAN. On the morphology of BaMoO4 crystals: A theoretical and experimental approach. Crystal Research and Technology, v. 51, n. 10, p. 634-644, OCT 2016. Web of Science Citations: 5.
PEREIRA, WYLLAMANNEY DA SILVA; FERRER, MATEUS MENEGHETTI; BOTELHO, GLEICE; GRACIA, LOURDES; NOGUEIRA, ICAMIRA COSTA; PINATTI, IVO MATEUS; ROSA, IEDA LUCIA VIANA; LA PORTA, FELIPE DE ALMEIDA; ANDRES, JUAN; LONGO, ELSON. Effects of chemical substitution on the structural and optical properties of alpha-Ag2-2xNixWO4 (0 <= x <= 0.08) solid solutions. Physical Chemistry Chemical Physics, v. 18, n. 31, p. 21966-21975, AUG 31 2016. Web of Science Citations: 5.
SAN-MIGUEL, MIGUEL A.; DA SILVA, EDISON Z.; ZANNETTI, SONIA M.; CILENSE, MARIO; FABBRO, MARIA T.; GRACIA, LOURDES; ANDRES, JUAN; LONGO, ELSON. In situ growth of Ag nanoparticles on alpha-Ag2WO4 under electron irradiation: probing the physical principles. Nanotechnology, v. 27, n. 22 JUN 3 2016. Web of Science Citations: 17.
FERRER, M. M.; GOUVEIA, A. F.; GRACIA, L.; LONGO, E.; ANDRES, J. 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. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, v. 24, n. 2 FEB 2016. Web of Science Citations: 26.
ANDRES, JUAN; GRACIA, LOURDES; GOUVEIA, AMANDA FERNANDES; FERRER, MATEUS MENEGHETTI; LONGO, ELSON. Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations. Nanotechnology, v. 26, n. 40 OCT 9 2015. Web of Science Citations: 32.
ANDRES, JUAN; FERRER, MATEUS M.; GRACIA, LOURDES; BELTRAN, ARMANDO; LONGO, VALERIA M.; CRUVINEL, GUILHERME H.; TRANQUILIN, RICARDO L.; LONGO, ELSON. A Combined Experimental and Theoretical Study on the Formation of Ag Filaments on beta-Ag2MoO4 Induced by Electron Irradiation. PARTICLE & PARTICLE SYSTEMS CHARACTERIZATION, v. 32, n. 6, p. 646-651, JUN 2015. Web of Science Citations: 22.
PEREIRA, WYLLAMANNEY DA SILVA; ANDRES, JUAN; GRACIA, LOURDES; SAN-MIGUEL, MIGUEL A.; DA SILVA, EDISON Z.; LONGO, ELSON; LONGO, VALERIA M. Elucidating the real-time Ag nanoparticle growth on alpha-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights. Physical Chemistry Chemical Physics, v. 17, n. 7, p. 5352-5359, 2015. Web of Science Citations: 31.
FERRER, MATEUS M.; DE SANTANA, YURI V. B.; RAUBACH, CRISTIANE W.; LA PORTA, FELIPE A.; GOUVEIA, AMANDA F.; LONGO, ELSON; SAMBRANO, JULIO R. Europium doped zinc sulfide: a correlation between experimental and theoretical calculations. Journal of Molecular Modeling, v. 20, n. 8 AUG 2014. Web of Science Citations: 10.
RAUBACH, CRISTIANE W.; GOUVEIA, AMANDA F.; DE SANTANA, YURI V. B.; VARELA, JOSE A.; FERRER, MATEUS M.; LI, MAXIMO S.; LONGO, ELSON. Towards controlled synthesis and better understanding of blue shift of the CaS crystals. JOURNAL OF MATERIALS CHEMISTRY C, v. 2, n. 15, p. 2743-2750, 2014. Web of Science Citations: 12.

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