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

ABSTRACT: 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

SUBMITTER: Pasturel A 

PROVIDER: S-EPMC6156225 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature