Atomistic modelling of gibbsite: surface structure and morphology

Organic compounds in the processing of lateritic bauxites to alumina Part 2: Effects of organics in the Bayer process

“…6, which shows a particle of gibbsite product from an alumina refinery. These results are consistent with the theoretical model developed by Fleming et al (2000), who showed that the dominance of the basal (001) plane may be explained by the lower surface energy afforded by its 6-fold coordination of Al in comparison to 5-fold coordination in the other faces. The growth rate dispersion between crystal facets is a key determining factor in the final shape of each crystal, but for gibbsite precipitation the very mechanism of crystallisation may also be different for different facets: Lee and Parkinson (1999) showed that, with supersaturation above 0.81, birth and spread becomes the dominant mechanism on the basal face whereas spiral growth remains dominant on the prismatic faces.…”

Polyhedral Magnetite Nanocrystals with Multiple Facets: Facile Synthesis, Structural Modelling, Magnetic Properties and Application for High Capacity Lithium Storage

“…We have carried out a computer simulation study to determine the kinetically and thermodynamically stable surfaces and examined surface structures and crystal morphology of Fe 3 O 4 . Similar calculations have been successfully performed for TiO 2 , [41,42] gibbsite (g-Al(OH) 3 ), [43] g-Fe 2 O 3 , [44] Ca 10 -A C H T U N G T R E N N U N G (PO 4 ) 6 F 2 , [45] LiFePO 4 , [46] and many other inorganic solids. [47] When applied as an electrode material in lithium ion cells, magnetite nanocrystals can tolerate the volume change Abstract: Polyhedral magnetite nanocrystals with multiple facets were synthesised by a low temperature hydrothermal method.…”

Car-Parrinello molecular dynamics study of the uranyl behaviour at the gibbsite/water interface

“…containing powders an analysis under ultra-vacuum, which limits its applications to the study of non-hydrated solid surfaces. From vibrational spectroscopy near-field experiments, one can extrapolate the speciation of the surface groups from the bulk structure, even if effects of relaxation are known to change the atomic organization at mineral surface (e.g., gibbsite 26,27 ). From a theoretical point of view, previous ab initio studies have also been realized to study gibbsite bulk and surface structures.…”