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

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.