Theoretical Study on Bonding Characteristics of Cr, Mn, Mo and N in High Nitrogen Austenitic Stainless Steel
ZHANG Xuyun1,2, ZHENG Bingjie2, GUO Bin1, WU Zhuang2, WANG Wenquan2, WANG Yong2
1 School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001; 2 School of Mechanical Science and Engineering, Northeast Petroleum University, Daqing 163318
Abstract: The bonding characteristics of N with Cr, Mn, Mo in the high nitrogen austenitic stainless steels were studied by the first principles based on density functional theory. The electronic structures of Fe-N-Cr,Fe-N-Mn and Fe-N-Mo unit cell were calculated. The bonding characteristics of N with Cr, Mn, Mo in the high nitrogen austenitic stainless steels were analyzed by calculation of the electronic structure parameters, such as energy, charge density, overlap population and density of states. The results showed that the structure was more stable when the vertex positions of the Fe atom in the unit cell structure was replaced by the Cr, Mn, Mo atoms. There existed electrovalent bonds between N atom and Cr, Mn, Mo atoms, and bond orbitals were mainly composed of 3d orbital of Cr, Mn, Mo atoms. There was a mutual exclusion effect among Fe, N and Cr, Mn, Mo atoms, which led to the formation of an anti-bonding.
张旭昀, 郑冰洁, 郭斌, 吴戆, 王文泉, 王勇. 高氮奥氏体不锈钢中N与Cr、Mn、Mo键合性质研究*[J]. 《材料导报》期刊社, 2017, 31(18): 146-149.
ZHANG Xuyun, ZHENG Bingjie, GUO Bin, WU Zhuang, WANG Wenquan, WANG Yong. Theoretical Study on Bonding Characteristics of Cr, Mn, Mo and N in High Nitrogen Austenitic Stainless Steel. Materials Reports, 2017, 31(18): 146-149.
1 卡曼奇U,曼德里R,贝德威. 高氮钢和不锈钢——生产,性能与应用[M].李晶,黄运华,译.北京:化学工业出版社,2006:88. 2 Simmons J W. Overview: High-nitrogen alloying of stainless steels[J]. Mater Sci A, 1996,207(2):159. 3 Liu Ming, Lang Yuping, Sun Yong, et al. Research on hot defor-mation behavior of high nitrogen nickel-free austenitic stainless steel[J]. Hot Working Technol, 2014,43(24):98(in Chinese). 刘明, 郎宇平, 孙勇,等. 高氮无镍奥氏体不锈钢热变形行为的研究[J]. 热加工工艺, 2014,43(24):98. 4 Wu Hao, Xu Guifang, Yan Yu, et al. Pitting corrosion resistance of a new high nitrogen and low nickel austenitic stainless steel[J]. Heat Treatment Metals, 2015,40(12):11(in Chinese). 吴浩, 徐桂芳, 严羽,等. 新型高氮低镍奥氏体不锈钢的点蚀性能[J]. 金属热处理, 2015,40(12):11. 5 姜周华, 朱红春, 李花兵,等. 高氮不锈钢开发和应用的最新进展[C]∥宝钢学术年会. 上海,2015. 6 Behjati P, Kermanpur A, Najafizadeh A. Influence of nitrogen alloying on properties of Fe318Cr312Mn3XN austenitic stainless steels[J]. Mater Sci Eng A, 2013,588(24):43 7 López D, Falleiros N A, Tschiptschin A P. Effect of nitrogen on the corrosion-erosion synergism in an austenitic stainless steel[J]. Tribology Int, 2011,44(5):610. 8 Feichtinger H, Stein G. Melting of high nitrogen steels[J]. Mater Sci Forum, 1999,318-320(24):261. 9 Lang Yuping, Chen Haitao, Weng Yuqing, et al. Applications of thermo-calc in research of high nitrogen austenitic stainless steels[J]. J Mater Eng,2013(5):16(in Chinese). 郎宇平, 陈海涛, 翁宇庆,等. 热力学计算在高氮奥氏体不锈钢研究中的应用[J]. 材料工程, 2013(5):16. 10Yang Biao, Wang Lige, Yi Yong, et al. First-principles calculations of the diffusion b ehaviors of C, N and O atoms in V metal[J]. Acta Phys Sin, 2015,64(2):356(in Chinese). 杨彪, 王丽阁, 易勇,等. C,N,O原子在金属V中扩散行为的第一性原理计算[J]. 物理学报, 2015,64(2):356. 11Wang Mingjun, Li Chunfu, Wen Ping, et al. The bond characters and phase stability effects of Cr Mo and Ni in bulk γ-Fe(C) [J]. Acta Phys Sin, 2016, 65(3):246(in Chinese). 王明军, 李春福, 文平,等. Cr,Mo,Ni在γ-Fe(C)中的键合性质及对相结构稳定性的影响[J]. 物理学报, 2016,65(3):246. 12Segall M D, Lindan P J D, Probert M J, et al. First-principles simulation: Ideas, illustrations and the castep code[J]. J Phys Condens Mattter, 2002,14(11):2717. 13Marlo M,Milman V.Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functional[J]. Phys Rev B,2000,62( 4):2899. 14Vanderbilt D. Soft self-consistent pesudopotentials in a generalized eigenvalue formalism[J]. Phys Rev B,1990,41(11):7892. 15Ha H, Kwon H. Effects of Cr2N on the pitting corrosion of high nitrogen stainless steels [J]. Electrochim Acta,2007,52(5):2175. 16Chen Hongtao. Study on phase structure and properties of low temperature rare earth nitrocarburized layer of austente stainless steel[D]. Harbin: Harbin Institute of Technology, 2014(in Chinese). 陈宏涛. 奥氏体不锈钢低温稀土氮碳共渗层相结构及其性质研究[D]. 哈尔滨:哈尔滨工业大学, 2014.
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2017, Vol. 31 
