Buckling failure of square ice-nanotube arrays constrained in graphene nanocapillaries.

摘要: Graphene confinement provides a new physical and mechanical environment with ultrahigh van der Waals pressure, resulting in quasi-two-dimensional phases of few-layer ice. Polymorphic transition can occur bilayer constrained water/ice system. Here, we perform comprehensive study the phase AA-stacked water within graphene nanocapillary. The compression-limit superheating-limit (phase) diagrams are obtained, based on extensive molecular-dynamics simulations at numerous thermodynamic states. Liquid-to-solid, solid-to-solid, solid-to-liquid-to-solid transitions observed compression superheating water. Interestingly, there is temperature threshold (∼275 K) diagram, which indicates that first-order continuous-like depend temperature. Two obviously different processes, superheating, display similar structural evolution; is, square ice-nanotube arrays (BL-VHDI) will bend first then transform into triangular AA stacking ice (BL-AAI). limit BL-VHDI exhibits local maxima, while BL-AAI increases monotonically. More importantly, from mechanics point view, propose novel mechanism transformation to BL-AAI, both for limits. This be regarded as “buckling failure” square-ice-nanotube columns, dominated by lateral pressure.