Atomic Simulation of Size Effect and Surface Properties of Aluminum Nanoparticles

Abstract

Here, modified analytic embedded atom method (MAEAM) has been utilized to simulate size effect and surface properties of aluminum (Al) nanoparticles. According to the simulation results, we can find that lattice parameter and excess stored energy are size dependent. The simulated excess stored energy ranges from 2.12 to 57.61 kJ/mol, which is in the same order of magnitude with experiment results; surface energy of Al nanoparticles ranges from 0.78 to 1.10 J/m2, which is not invariant but size related. Furthermore, non-uniform lattice distortion has been observed in Al nanoparticles, and mainly concentrates in the first and second shell of surface layers. Theoretical research based on our simulation results provides a novel method to predict excess stored energy of metallic nanoparticles.