Cr based Alloy Cr-Y-Mo-W Oxidation Study from First Principals Molecular Dynamics Simulation

First principles molecular dynamics simulations have been performed to study the stability and oxidation progress of Cr based alloys at high temperatures. The bulk phase of cubic Cr-based alloys is investigated with density functional theory (DFT) calculations and \textit{ab initio} molecule dynamic (MD) method. Diffusion of oxygen atoms within different densities of Y, Mo, and W doping and temperatures in Cr-Y systems is studied in this research. The effects of Y, Mo, and W doping are also studied. The properties of the optimized Y, Mo, and W co-doped Cr-based alloys also studied by using \textit{ab initio} MD method. Further improvement of the oxidation resistance and surface corrosion of Cr-based alloys will be discussed.