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

• Published in: Corrosion science Vol. 158; p. 108081
• Main Authors: Feng, Hao, Li, Hua-Bing, Jiang, Zhou-Hua, Zhang, Tao, Dong, Nan, Zhang, Shu-Cai, Han, Pei-De, Zhao, Si, Chen, Zhi-Gang
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier Ltd 01.09.2019; Elsevier BV
• Subjects: A. Martensitic stainless steel; B. DFT calculation; B. XPS; C. Passive films; C. Pitting corrosion; Chromium nitride; Corrosion; Corrosion resistance; Corrosion resistant alloys; Corrosion resistant steels; Crystal structure; Density functional theory; Density of states; Depletion; Free energy; Heat of formation; Martensitic stainless steels; Mathematical analysis; Metallurgy; Nitrogen; Solid solutions; Stainless steel; Structural stability; B. DFT calculation; B. XPS; A. Martensitic stainless steel; C. Passive films; C. Pitting corrosion
• ISSN: 0010-938X; 1879-0496
• DOI: 10.1016/j.corsci.2019.07.007

[Display omitted] •Mo reduces lattice distortion and increases structural stability of high N MSSs.•Pressurized metallurgy and Mo-alloying increase N solubility in solid solution.•Mo-alloying reduces M2N content and alleviates detrimental effect of Cr-depletion.•Mo-alloying significantly improves corrosion resistance of high N MSSs. 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.