Investigation of Size Effects on the Al Nanoclusters Physical Properties via Molecular Dynamics Simulations

Abstract

Molecular dynamics (MD) simulation has been carried out for study of size effects on physical properties of Al nanoclusters with different sizes (N = 256, 500, 864, 1372, 2048 and 4000) in the temperature range 300 K ≤ T ≤ 1200 K for both free and periodic boundary conditions. Energy per site for periodic and free boundary conditions was calculated for the mentioned sizes and temperature. By increasing size of Al nanocluster, the energy per atom was convergence to that of the bulk. By use of molecular dynamics some physical properties such as melting point, surface energy, sublimation energy, thermodynamic limit and pair distribution function have been obtained. Melting point of bulk state is 875 K which proportional the jump of energy and sharp peak in heat capacity. Our calculated sublimation energy (ΔHs-calculated = 330 kJ/mol) was in good agreement with experimental result (ΔHs-experimental = 318 kJ/mol).