Modelling the morphology of minerals by computer

A new computer code (MARVIN) has been developed for the simulation of surfaces and interfaces. The models and methodologies employed within the program are briefly discussed. One application of the code, calculating crystal morphologies, is explored using zircon, quartz and et-Al203 as examples. The new code enables the use of covalent type force fields and the effect of surface relaxation on the growth morphology to be calculated for the first time. It is found that relaxation does affect the attachment energy but not by a large enough amount to significantly change the growth morphology for the three examples discussed here. Finally, the calculated surface relaxation for the basal plane of at-Al203 is found to be in complete agreement with Hartree-Fock ab initio calculations, verifying that the potentials, which are derived from bulk properties, transfer well to this surface.