A dominant role of stress-dependent oxide structure on diffusion flux in the strain-reaction engineering

Abstract

Using reactive molecular dynamic simulation, the diffusion behavior of oxygen ions is studied during the oxidation of Fe (100) under applied tensile strains at room temperature. We find that the strain induced changes of the oxide structure lead to the change of the oxygen diffusion coefficient. This is supported by the comparative analysis of diffusion energy barrier in the corresponding oxide structure. Compared with the effect of the diffusant concentration (composition) and oxidation growth stresses, the evolution of oxide structure plays a dominant role on the change of diffusion coefficient in the strain-reaction engineering.