Study of Solid–Liquid Phase Changes of Lennard-Jones Nanoclusters by NPT Monte Carlo Simulations

Abstract

classical computer simulations were performed to study the structure and thermal equilibrium properties of Lennard-Jones clusters. Three sizes were considered in the study, with 38, 42, and 50 atoms, temperatures from 0.1 to 0.5 and pressures from 0 to 20 (in reduced units). For the three clusters we observe a discontinuity in the slope of the isotherms that corresponds to a rearrangement of the atoms in shells inside the cluster. For the cluster of 50 atoms we found a peak in the specific heat at a temperature T = 0 26 and pressure P = 1. This finding is consistent with the predictions of other authors. According to the characteristics of the radial distribution function, this peak is related to a liquid-solid phase change.