On the influence of surface and bulk defects on the thermodynamic and structural characteristics of Al nanoparticles during melting

Abstract

The Monte Carlo method is used to study the influence of bulk and surface defects (vacancies) on the thermodynamic and structural characteristics of Al nanoclusters. The interactions between atoms are described by the Gupta many-particle potential. It is established that deviations from values of the melting temperature and the specific total surface energy for defect-free nanoparticles are observed in the case of the simulation of bulk and surface defects.