Predicting crystal growth via a unified kinetic three-dimensional partition model

Mike Anderson and Martin Attfield have published this month in Nature concerning a new approach to the simulation and prediction of crystal growth that is, in principle, applicable to any crystal system

The driving force for this work is the tremendous nanoscale insight into the mechanisms of crystal growth that has been afforded by scanning probe microscopies.  The experimental information now available far exceeds our capacity to understand and glean maximum insight.  This is due to the wealth complexity of different crystal systems, each with their own inherent defect structures that has meant slow progress system by system.  This new work is a general algorithm that allows any crystal structure to be decomposed into3-dimensional natural tiles that are the rate-determining entities in the crystal growth process.  Consequently, they serve as the building blocks for a kinetic Monte Carlo reassembly of the crystal.  In doing so we are able to both simulate and predict crystal morphology, and surface topography at the nanoscale for any crystal system using our bespoke algorithms in the code CrystalGrower.  Effects of temperature, supersaturation, presence of defects or crystal growth additives can all be treated and should help those developing superior catalysts, pharmaceuticals, nanomaterials etc.

Citation: Michael W. Anderson, James T. Gebbie-Rayet, Adam R. Hill, Nani Farida, Martin P. Attfield, Pablo Cubillas, Vladislav A. Blatov, Davide M. Proserpio, Duncan Akporiaye, Bjørnar Arstad & Julian D. Gale
Nature2017544, 456-459

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