Molecular Dynamics Modeling Melting of of Aluminum Nanoparticles of the Embedded Atom Method

摘要

Molecular dynamics modeling of melting of aluminum nanoparticles with the use of the DL POLY simulation package and two types of parametrization of the embedded atom potential is performed. Predicted melting temperatures are compared with available experimental and numerical data. A significant scatter of data (melting temperatures as functions of the nanoparticle size) is noted. The previously proposed semi-empirical model of molecular dynamics for the description of the thermal history of the aluminum nanoparticle is justified. The specific heats obtained in this study ensure a qualitatively correct description of their dependence on temperature and on the crystal rib size.