Density-based molecular dynamics study of melting in a finite-sized cluster: Al₁₃

Abstract

Ab initio molecular dynamical simulations have been performed to investigate the phenomenon of melting in a finite-size system, namely an Al₁₃ cluster. Classical molecular dynamical simulations using Lennard-Jones potentials have shown that a coexistence region, where both solid-like and liquid-like behaviour is observed, exists over a range of total energy. Our density functional simulations on a metallic cluster aim at probing this coexistence region. Although our statistics is somewhat limited, we do find definite signatures of a coexistence region.