Computing the crystal growth rate by the interface pinning method

UR Pedersen and F Hummel and C Dellago, JOURNAL OF CHEMICAL PHYSICS, 142, 044104 (2015).

DOI: 10.1063/1.4905955

An essential parameter for crystal growth is the kinetic coefficient given by the proportionality between supercooling and average growth velocity. Here, we show that this coefficient can be computed in a single equilibrium simulation using the interface pinning method where two-phase configurations are stabilized by adding a spring-like bias field coupling to an order-parameter that discriminates between the two phases. Crystal growth is a Smoluchowski process and the crystal growth rate can, therefore, be computed from the terminal exponential relaxation of the order parameter. The approach is investigated in detail for the Lennard-Jones model. We find that the kinetic coefficient scales as the inverse square-root of temperature along the high temperature part of the melting line. The practical usability of the method is demonstrated by computing the kinetic coefficient of the elements Na and Si from first principles. A generalized version of the method may be used for computing the rates of crystal nucleation or other rare events. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

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