Effect of pentagonal-coordinated surface on crystal nucleation of an undercooled melt

A Pasturel and N Jakse, SCIENTIFIC REPORTS, 8, 14314 (2018).

DOI: 10.1038/s41598-018-32594-w

Bringing a liquid into contact with a solid is known to generally promote crystal nucleation at the freezing temperature. In contrast, it is much more difficult to conceive that a solid surface may hinder nucleation and favor large undercooling effects. Here we report on ab initio and classical molecular dynamic simulations to capture the underlying structural mechanism responsible for this striking effect. We find that the substrate/liquid interactions exert an important influence on in-plane ordering of the adjacent liquid layers in the undercooling regime. In particular, we identify that the presence of atomic arrangements with five-fold symmetry (FFS) on the substrate surface in the form of pentagonal atomic motifs allows the liquid to be undercooled well below its freezing temperature. Our findings clearly demonstrate that this pentagonal-coordinated surface enhances the presence of local arrangements with FFS in the adjacent liquid layers that prevents the crystal nucleation. Finally we suggest new technological developments to attain large undercooling effects.

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