Morphology and Growth Mechanism Study of Lithium Carbonate Synthesized by Reactive Crystallization

Abstract

AbstractIn the reactive crystallization of lithium carbonate, molecular dynamics simulations are performed for crystal faces of lithium carbonate in contact with sodium chloride‐water molecules. A modified attachment energy model, accounting for the Connolly surface, spacing between crystal faces and solvent molecules, is applied to predict the morphological importance of crystal surface in solvent. From the solvent‐effected attachment energy calculations it is found that the (2 0 ‐2) and (1 1 ‐1) faces become more morphologically important compared with those in vacuum, while the growth rates of (0 0 2) and (1 1 0) faces become quicker, and their area of crystal faces decreases gradually. The observed growth morphology and X‐ray powder diffraction patterns are in accordance with the predicted morphology derived from the modified AE model.