Multicanonical Molecular Dynamics Simulation Study of the Liquid-Solid and Solid-Solid Transitions in Lennard-Jones Clusters

Multicanonical molecular dynamics simulations are applied, for the first time, to study the liquid-solid and solid-solid transitions in Lennard-Jones (LJ) clusters. The transition temperatures are estimated based on the peak position in the heat capacity versus temperature curve. For LJ₃₁, LJ₅₈ and LJ₉₈, our results on the solid-solid transition temperature are in good agreement with previous ones. For LJ₃₀₉, the predicted liquid-solid transition temperature is also in agreement with previous result.