A mechanistic growth model for inorganic crystals: Solid-state interactions



Growth shapes of inorganic crystalline solids govern material properties such as catalytic activity and selectivity, solar cell efficiency, and so forth. A systematic understanding of the crystal growth process and the solid-state interactions within inorganic crystals should help to engineer crystal shapes. A general model that identifies periodic bond chains in inorganic crystals while accounting for the long-range electrostatic interactions is presented. The variation in the electronic structure and the partial charges of growth units on the inorganic crystal surfaces has been captured using the bond valence model. The electrostatic interaction energies in the kink sites of inorganic crystals were calculated using a space partitioning method that is computationally efficient. This model provides a quantitative explanation for the asymmetric growth spirals formed on the math formula surface of calcite. This methodology for studying solid-state interactions can be used with a mechanistic growth model to predict the morphology of a wide variety of inorganic crystals. © 2014 American Institute of Chemical Engineers AIChE J, 60: 3707–3719, 2014