Effects of Alloying Elements on the Solution and Diffusion of Oxygen at Iron Grain Boundary Investigated by First-Principles Study

The effects of alloying elements (Si, Cr, Mo) on the solution and diffusion oxygen (O) atoms at grain boundary iron (Fe) Σ5(310)/[001] are investigated by simulations ab initio density functional theory (DFT). It is found that Si, Mo Cr prefer to segregate boundary, further affect O Fe boundaries. segregated promotes O, while Si inhibit boundary. Meanwhile, accelerate retards in Further analysis indicates closely related interactions between atoms, which determined competition distortion local structure charge transfer atoms. Finally, concentration distribution near explored employing Langmuir–McLean models. This work not only provides insights into boundaries, but also parameters atomic for initial oxidation simulation a large scale, relates growth oxide polycrystalline systems with various sizes experimental temperatures.