Current Research

Crystal surface simulations 

Crystals exhibit various external morphologies ranging from the dendritic forms of snow crystals, the needle shape of epsom salt or the cubic form of rock salt. Understanding, simulating and influencing the crystal morphology is a major concern in crystal morphology engineering. A widespread problem in industry is the appearance of undesired crystal morphologies giving rise to problems in handling and product-quality, or to issues such as the blinding of filters and tubes. Moreover, the design of crystal morphologies has gained an increasing interest within the pharmaceutical industry or the application of nanotechnology, because influencing the crystal morphology enables the crystal engineer to prepare materials with tailored physical and chemical properties. The morphology of crystals is determined by many parameters, including crystal structure, surface energy, supersaturation, temperature, pressure and the uptake of impurities. According to this, several methods exist to predict crystal morphologies favouring one of the driving parameters over the other. The aim of my work is the development of a unified crystal growth model that combines classical crystal growth theories with modern quantum mechanical simulations. Using Density Functional Theory (DFT), Molecular Dynamic Simulations (MDS), Lattice Dynamic Simulations (LDS) and Monte Carlo Simulations (MCS) I am extending the bond valence deficiency model (BVD) I previously developed (Mutter, 2007), this will merge the geometrical crystal growth theories based on Bravais-Friedel-Donnay-Harker together with the bond valence approach of Brown (2002). This innovative approach to balance different crystal growth models with atomistic simulations will lead towards a harmonized model, by which crystal surface processes and crystal morphologies can be simulated satisfactorily.

Marie-Curie Action: "Intra-European fellowships for career development" (FP7-PEOPLE-2010-IEF).
FP7 reference number: CRYSURFSIM 274571



Publications: 2006-Present

Last updated on 04-May-12 15:13