Solid-liquid phase transition inside van der Waals nanobubbles: an atomistic perspective

The liquid-solid phase transition during the confinement of a van der Waals bubble is studied using molecular dynamics simulations. In particular, argon is considered inside a graphene bubble, where the outer membrane is a sheet of graphene, and the substrate is atomically flat graphite. A methodology to avoid metastable states of argon is developed and implemented to derive a melting curve of trapped argon. It is found that in the confinement, the melting curve of argon shifts toward higher temperatures, and the temperature shift is about 10-30 K. The ratio of the height to the radius of the GNB (H/R) decreases with increasing temperature. It also most likely undergoes an abrupt change through the liquid-crystal phase transition. The semi-liquid state of argon was detected in the transition region. At this state, the argon structure stays layered, but the atoms travel distances of several lattice constants.