Three-Stage First-Order Melting in a Two-Dimensional Lattice: An Isothermal-Isobaric Molecular-Dynamics Study

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Abstract
A new method of isothermal-isobaric molecular dynamics is developed to study the melting mechanism of a two-dimensional lattice with a piecewise-linear force law. Discontinuities in density and enthalpy upon melting and hysteresis upon cooling clearly mark the transition as first order. Analysis of atomic configuration snapshots reveal that melting begins with the formation of grain boundary clusters, as predicted by Chui, and is completed by successive unbinding of dislocations and disclinations.