Abstract

We are engaged in constructing a theory of nucleation of crystals (i) from the melt and (ii) from solution using first-principles statistical mechanics. Interesting examples of crystallization from the melt are ice/water and silicon. The steps in this theory are (a) construction of an accurate theory of phase diagrams [1-4], or the prediction of bulk freezing and melting behaviour; (b) a statistical mechanical theory of the equilibrium crystal/melt interface [5-7]; (c) prediction of the free energy of droplet formation in the supercooled liquid [8], which involves the consideration of curved crystal/liquid interfaces; and finally (d) the description of the nucleation dynamics.

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