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arXiv · 1710.01921

On the reaction coordinate for seeded crystallisation

S. Jungblut·C. Dellago
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Abstract

Small pre-structured seeds introduced into an undercooled fluid are known to increase the crystal nucleation rate by some orders of magnitude, if the structure of the seeds is commensurate with the bulk crystalline phase. The presence of such seeds also alters the crystallisation mechanism by favouring particular structures at the early stages of the nucleation process. Here, we study with computer simulations the effect of small face-centred cubic and body-centred cubic seeds on the crystallisation of a Lennard-Jones liquid in the strongly undercooled regime. We find that seeds with body-centred cubic structure lead to a larger enhancement of the crystallisation rate than face-centred cubic seeds. An analysis of recurrence times reveals that the size of the largest crystalline cluster used as reaction coordinate is affected by pronounced memory effects, which depend on the particular seed structure and point to the importance of structural information in the definition of a good reaction coordinate for crystallisation.

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S. Jungblut, C. Dellago. 2017-10-05. On the reaction coordinate for seeded crystallisation. https://doi.org/10.1080/00268976.2015.1038326

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