Computational study of crystal growth habit and cleavage

The ideal growth morphologies of NH 4H 2PO 4 and MgO crystals are calculated on the basis of the structural analysis and the bond valence model. By considering the surface structure, the bonding process within the boundary layer and the evolution of growth units, the actual crystal morphologies can be conveniently modified, which are well in accordance with the obtained crystals. Furthermore, the cleavage property of MgO single crystals is investigated by conducting an X-ray diffraction experiment and the experimental result is also in line with the theoretical calculation.