Effects of Interstitial Nitrogen Atoms on Atomic Oxygen Adsorption on Fe (001) Surface from Ab Initio Calculations

Abstract:

The effects of interstitial nitrogen atoms on the adsorption of atomic oxygen on fcc Fe (001) surface have been studied using ab initio density functional theory calculations to understand the initial stage of oxidation on nitrogenous austenitic stainless steel. It has been found out that the N atoms can improve the adsorption ability of the O atom at the hollow site on the surface, and thus promote the rapid passivation of nitrogenous austenitic stainless steel. This improvement is possibly because the Coulombic interactions between the O atom and the neighboring Fe and Cr atoms are enhanced due to the electron transfer from the Fe and Cr atoms to the N atoms.

• Periodical: Materials Science Forum (Volume 898)
• Pages: 849-855
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.898.849
• Online since: June 2017
• Authors: Fei Ye*, Ya Kun Wang, Fei Fan Xu, Ke Tong
• Keywords: Ab Initio Calculation, Adsorption, Austenitic Stainless Steel, Nitrogen

References

[1] V.G. Gavriljuk, H. Berns, High Nitrogen Steels: Structure, Properties, Manufacture, Applications, Springer-Verlag, (1999).

[2] H. Dong, S-phase surface engineering of Fe–Cr, Co–Cr and Ni–Cr alloys, Int. Mater. Rev. 55 (2010) 65-98.

DOI: 10.1179/095066009x12572530170589

[3] M.K. Lei, in Plasma Surface Engineering Research and its Practical Applications (edited by R. Wei), Chapter 11, Research Signpost, (2008).

[4] H.J. Grabke, The Role of Nitrogen in the Corrosion of Iron and Steels, ISIJ Int. 36 (1996) 777-786.

DOI: 10.2355/isijinternational.36.777

[5] R.F.A. Jargelius-Pettersson, Electrochemical investigation of the influence of nitrogen alloying on pitting corrosion of austenitic stainless steels, Corros. Sci. 41 (1999) 1639-1664.

DOI: 10.1016/s0010-938x(99)00013-x

[6] H. Baba, T. Kodama, Y. Katada, Role of nitrogen on the corrosion behavior of austenitic stainless steels, Corros. Sci. 44 (2002) 2393–2407.

DOI: 10.1016/s0010-938x(02)00040-9

[7] M.K. Lei, X.M. Zhu, Role of Nitrogen in Pitting Corrosion Resistance of a High-Nitrogen Face-Centered-Cubic Phase Formed on Austenitic Stainless Steel, J. Electrochem. Soc. 152 (2005) B291-B295.

DOI: 10.1149/1.1939245

[8] K. Osozawa, N. Okato, Y. Fukase, Effects of Alloying Elements on the Pitting Corrosion of Stainless Steels, Corros. Eng. (Boshoku-Gijyutsu) 24 (1975) 1.

DOI: 10.3323/jcorr1974.24.1_1

[9] A.S. Vanini, J.P. Audouard, P. Marcus, The role of nitrogen in the passivity of austenitic stainless steels, Corros. Sci. 36 (1994) 1825-1834.

DOI: 10.1016/0010-938x(94)90021-3

[10] C.R. Clayton, G.P. Halada, J. R. Kearns, Passivity of high-nitrogen stainless alloys: the role of metal oxyanions and salt films, Mater. Sci. Eng. A 198 (1995) 135-144.

DOI: 10.1016/0921-5093(95)80068-6

[11] I. Olefjord, L. Wegrelius, The influence of nitrogen on the passivation of stainless steels, Corros. Sci. 38 (1996) 1203-1220.

DOI: 10.1016/0010-938x(96)00018-2

[12] L. Wegrelius, F. Falkenberg, I. Olefjord, Passivation of Stainless Steels in Hydrochloric Acid. J. Electrochem. Soc. 146 (1999) 1397-1406.

DOI: 10.1149/1.1391777

[13] X.C. Tan, J.C. Zhou, First-principles study of oxygen adsorption on Fe (1 1 0) surface, Appl. Surf. Sci. 258 (2012) 8484-8491.

DOI: 10.1016/j.apsusc.2012.04.162

[14] M. Busch, M. Gruyters, H. Winter, FeO (111) formation by exposure of Fe (110) to atomic and molecular oxygen, Surf. Sci. 600 (2006) 4166-4169.

DOI: 10.1016/j.susc.2006.05.003

[15] N.K. Das, K. Suzuki, Y. Takeda, K. Ogawa, T. Shoji, Quantum chemical molecular dynamics study of stress corrosion cracking behavior for fcc Fe and Fe–Cr surfaces, Corros. Sci. 50 (2008) 1701-1706.

DOI: 10.1016/j.corsci.2008.01.032

[16] N.K. Das, K. Suzuki, K. Ogawa, T. Shoji, Early stage SCC initiation analysis of fcc Fe–Cr–Ni ternary alloy at 288 C: a quantum chemical molecular dynamics approach, Corros. Sci. 51 (2009) 908-913.

DOI: 10.1016/j.corsci.2009.01.005

[17] N.K. Das, T. Shoji, A density functional study of atomic oxygen and water molecule adsorption on Ni (1 1 1) and chromium-substituted Ni (1 1 1) surfaces, Appl. Surf. Sci. 258 (2011) 442-447.

DOI: 10.1016/j.apsusc.2011.08.107

[18] G. Kresse, J. Hafner, Ab initio molecular dynamics for open-shell transition metals, Phys. Rev. B 48 (1993) 13115-13118.

DOI: 10.1103/physrevb.48.13115

[19] G. Kresse, J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54 (1996) 11169-11186.

DOI: 10.1103/physrevb.54.11169

[20] P.E. Blöchl, Projector augmented-wave method, Phys. Rev. B 50 (1994) 17953-17979.

DOI: 10.1103/physrevb.50.17953

[21] G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B 59 (1999) 1758-1775.

DOI: 10.1103/physrevb.59.1758

[22] J.P. Perdew, Y. Wang, Accurate and simple analytic representation of the electron-gas correlation energy, Phys. Rev. B 45 (1992) 13244-13249.

DOI: 10.1103/physrevb.45.13244

[23] H.J. Monkhorst, D.J. Pack, Special points for Brillonin-zone integrations, Phys. Rev. B 13 (1976) 5188-5192.

DOI: 10.1103/physrevb.13.5188

[24] T.P.C. Klaver, D.J. Hepburn, G.J. Ackland, Defect and solute properties in dilute Fe-Cr-Ni austenitic alloys from first principles, Phys. Rev. B 85 (2012) 174111.

DOI: 10.1103/physrevb.85.174111

[25] D.J. Hepburn, D. Ferguson, S. Gardner, G.J. Ackland, First-principles study of helium, carbon, and nitrogen in austenite, dilute austenitic iron alloys, and nickel, Phys. Rev. B 88 (2013) 024115.

DOI: 10.1103/physrevb.88.024115

[26] J.B. Piochaud, T.P.C. Klaver, G. Adjanor, First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy, Phys. Rev. B 89 (2014) 024101.

DOI: 10.1103/physrevb.89.024101

[27] M.K. Lei, X.M. Zhu, Chemical state of nitrogen in a high nitrogen face-centered-cubic phase formed on plasma source ion nitrided austenitic stainless steel, J. Vac. Sci. Technol. A 22 (2004) 2067 - (2070).

DOI: 10.1116/1.1786305

[28] G. Henkelman, A. Arnaldsson, H. Jonsson, A fast and robust algorithm for Bader decomposition of charge density, Comput. Mater. Sci. 36 (2006) 354-360.

DOI: 10.1016/j.commatsci.2005.04.010

[29] W. Tang, E. Sanville, G. Henkelman, A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Condens. Matter 21 (2009) 084204.

DOI: 10.1088/0953-8984/21/8/084204