A linear-scaling algorithm based on a divide-and-conquer (DC) scheme is designed to perform large-scale molecular-dynamics simulations, in which interatomic forces are computed quantum mechanically in the framework of the density functional theory (DFT).This scheme is applied to the thermite reaction at an Al/Fe2O3 interface.It is found that mass diffusion and reaction Amolador Facas rate at the interface are enhanced by a concerted metal-oxygen flip mechanism.Preliminary simulations are carried out for an aluminum particle in water based on the conventional DFT, as a target Masque system for large-scale DC-DFT simulations.
A pair of Lewis acid and base sites on the aluminum surface preferentially catalyzes hydrogen production in a low activation-barrier mechanism found in the simulations.