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Updated: Dec 22, 2025

Optimization of Crystal Growth for Neutron Macromolecular Crystallography
Published on: March 13, 2021
Crystal growth rates and liquid dynamics at the crossover between stable crystal phases
1School of Chemistry, University of Sydney, Sydney, New South Wales 2006, Australia.
Abstract:
The crystal growth rates from a binary A50B50 Lennard-Jones liquid are calculated as a function of the variation of the interspecies interaction length σAB. 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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