Atomistic modeling of gibbsite: Cation incorporation

Computer modeling techniques provide a useful mechanism with which to model the morphology of defect crystals. In this work, a study of the incorporat ion of sodium and potassium cations into the morphologically important surf aces of gibbsite was conducted. Computation of the resulting changes in sur faces energies was achieved with the aid of a Born-Haber cycle. These calcu lations were then employed to determine the defect influenced morphologies for both cations. The resulting habits suggest that cation incorporation co ntributes to the elongation of the prismatic faces and also to the formatio n of diamond morphologies.