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

M.V. Dos S. Rezende, C. Arrouvel, Steve C Parker, J.F.Q. Rey, M.E.G. Valerio

Research output: Contribution to journalArticle

15 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)1052-1059
Number of pages8
JournalMaterials Chemistry and Physics
Volume136
Issue number2-3
DOIs
Publication statusPublished - 15 Oct 2012

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