Topological defects and bulk melting of hexagonal ice

Details Topological defects and bulk melting of hexagonal ice Topological defects and bulk melting of hexagonal ice

2005-02-02

arxiv.org/abs/cond-mat/0502042v1

Physics

Condensed Matter

Statistical Mechanics

Scientific paper

We use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the process of bulk melting in hexagonal ice. Our simulations show that bulk melting is mediated by the formation of topological defects which preserve the coordination of the tetrahedral network. Such defects cluster to form a defective region involving about 50 molecules with a surprisingly long life-time. The subsequent formation of coordination defects triggers the transition to the liquid state.

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