Phase change of Lennard-Jones nano clusters containing non magic numbers

Abstract

Phase changes of Lennard-Jones clusters containing 4N ³ (N= 1−20) identical atoms in terms of solid and liquid phase-like forms have been studied by performing molecular dynamics (MD) simulation at sharply-bounded range of temperatures between freezing temperature (T _f) and melting temperature (T _m) and at constant pressure. The small differences between the free energies of clusters in different phase-like forms and also the non-rigidity of the cluster (0 ≤ γ ≤ 1) as an order-parameter, which characterizes the phase transition, have been calculated. Plots of the free energy of phase change versus the non-rigidity indicate that the free energy is a continuous function of the non-rigidity and also different crystalline-like cores with different free energies correspond to the same non-rigidity factor at any given temperature.