Molecular mechanism of growth on hexagonal ice: Defining layers, hexagonal-cubic competition and defect directionality for basal plane growth
摘要
Ice growth phenomena have attracted attention because water and ice are omnipresent in the environment and play significant roles in different natural processes. In this work we report the results of systematic molecular dynamics study of ice growth on different planes of hexagonal ice. First, we define the layer region for three planes by carefully analysing water density along the growth directions and by tracking the time-dependent growth processes of different sub-layers. Next, we observe that the nature of the growth process on prismatic planes follow conventional three-dimensional growth mechanism without cubic ice formation across different supercooling. On the basal plane, growth happens in a layer-by-layer fashion at low supercooling. We find that the formation of each layer is associated with a competition between hexagonal and cubic phases of ice at the initial stage. Such a competition ultimately gives rise to the halting with random waiting times in growth on the basal plane. Additionally, no in-layer mixing of hexagonal and cubic ices is observed at low supercooling. At high supercooling, growth on the basal plane loses its layer-by-layer character, with in-layer defect formation that shows directionality.
Graphical abstract