Surface adsorption and diffusion of N on γ-Fe–Al (111) using first principles calculations

  • Wen-shu Zhang
  • Cai-li ZhangEmail author
  • Nan Dong
  • Jian-guo Li
  • Pei-de Han
  • Zhu-xia Zhang
  • Li-xia Ling


The adsorption and diffusion of N on γ-Fe–Al (111) surface have been investigated using the first principle calculations combined with density functional theory to explore the formation mechanism of AlN in the oxidation process of austenitic stainless steel. The results indicate that the most preferential adsorption site of N on the surface of γ-Fe (111) is fcc-hollow site. In addition, the stable positions are located at fcc adsorption site on clean and Al-doped γ-Fe (111) surface adsorbed 4.76 at.% N. Compared with the pure Fe system, γ-Fe–Al (111) system reduces the energy difference of N from the surface to the bulk. The system is most stable for 9.09 at.% N adsorbed on the octahedral interstice of the 2nd and 3rd atom interlamination of γ-Fe–Al (111) surface. Thus, the doping of Al makes it easier to spread N on the surface of γ-Fe (111). The increase in N in the atmosphere also accelerates the diffusion. Moreover, according to the density of states analysis, the interaction between Al and N was enhanced when 9.09 at.% N was adsorbed on the surface of γ-Fe–Al (111).


Nitrogen Surface adsorption Diffusion Austenitic stainless steel Density functional theory 



The authors would like to acknowledge the support of National Natural Science Foundation of China (Nos. 51371123 and 21576178), Natural Science Foundation of Shanxi Province (Nos. 201601D202034 and 2015011034), and Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, Shanxi Normal University, the China Scholarship Council (CSC).


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Copyright information

© China Iron and Steel Research Institute Group 2019

Authors and Affiliations

  1. 1.College of Materials Science and EngineeringTaiyuan University of TechnologyTaiyuanChina
  2. 2.Key Laboratory of Interface Science and Engineering in Advanced Materials (Taiyuan University of Technology)Ministry of EducationTaiyuanChina
  3. 3.College of Chemistry and Chemical EngineeringTaiyuan University of TechnologyTaiyuanChina

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