Crystal growth rates and liquid dynamics at the crossover between stable crystal phases

G Sun and P Harrowell, JOURNAL OF CHEMICAL PHYSICS, 152, 164505 (2020).

DOI: 10.1063/5.0006527

The crystal growth rates from a binary A(50)B(50) Lennard-Jones liquid are calculated as a function of the variation of the interspecies interaction length sigma(AB). At the crossover in stability between the CsCl and NaCl crystal phase, the growth rate slows down and exhibits a maximum in the activation energy for atomic attachment to the growing crystal. Using assignment theory to determine the size of the transformation displacement, we show that these trends can be explained in terms of the changes in the cage size of the liquid.

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