Designing for high corrosion-resistant high nitrogen martensitic stainless steel based on DFT calculation and pressurized metallurgy method

In this work, a new high corrosion resistant martensitic stainless steel (MSS) containing high nitrogen content (N > 0.33 wt.%) was designed based on density functional theory (DFT) calculation and pressurized metallurgy. The results indicate that Mo-N alloying significantly improve the corrosion resistance of MSS. This observation has been explained from point of view of crystal structural stability, wherein the reduced formation energy, bonding energy, density of state (DOS) and lattice distortion. It results in the increasing N content in solid solution and the decreasing fractions of Cr depletion induced by the precipitation of Cr2N.