An angular-dependent embedded atom method (A-EAM) interatomic potential to model thermodynamic and mechanical behavior of Al/Si composite materials

摘要

A new interatomic potential is developed for the Al/Si system in the formulation of the recently developed angular-dependent embedded atom method (A-EAM). The A-EAM is formulated by combining the embedded atom method potential for Al with the StillingerWeber potential for Si. The parameters of the Al/Si cross-interactions are fitted to reproduce the structural energetics of Al/Si bulk alloys determined based on the results of density functional theory calculations and the experimentally observed mixing behavior of the AlSi liquid alloy at high temperatures. The ability to investigate the thermodynamic properties of the Al/Si system is demonstrated by computing the binary phase diagram of the AlSi system as predicted by the A-EAM potential and comparing with that obtained using experiments. The ability to study the mechanical behavior of the Al/Si composite systems is demonstrated by investigating the micromechanisms related to dynamic failure of the Al/Si nanocomposites using MD simulations.