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Study of surfaces and morphologies of proteic sol–gel derived barium aluminate nanopowders: An experimental and computational study


Reference:

Rezende, M.V. D. S., Arrouvel, C., Parker, S. C., Rey, J.F.Q. and Valerio, M.E.G., 2012. Study of surfaces and morphologies of proteic sol–gel derived barium aluminate nanopowders: An experimental and computational study. Materials Chemistry and Physics, 136 (2-3), pp. 1052-1059.

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Official URL:

http://dx.doi.org/10.1016/j.matchemphys.2012.08.050

Abstract

BaAl 2O 4 nanoparticles samples were prepared by sol-gel proteic route. The preparation of the precursor mixture and the formation of the ceramic product were monitored using TG/DTA, X-ray diffraction (XRD), electron microscopy (SEM, TEM). The results show that sol-gel proteic route is a reliable method for the synthesis of pure BaAl 2O 4 powders and that irregular hexagonal facetted nanoparticles are observed. Atomistic modeling was used to calculate the structures and energies of 24 (hkl) surfaces and to evaluate morphologies of BaAl 2O 4 at the thermodynamic and pseudo-kinetic equilibrium. The calculations show that the two most stable surfaces are the (001) and (011) with a surface energy of 1.33 J m -2 and 1.36 J m -2 respectively and that the predicted morphologies are in accord with experiment.

Details

Item Type Articles
CreatorsRezende, M.V. D. S., Arrouvel, C., Parker, S. C., Rey, J.F.Q. and Valerio, M.E.G.
DOI10.1016/j.matchemphys.2012.08.050
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code31597

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