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Effects of different alloying elements M (M = Fe, Ni, Mn, Si, Mo, Cu, Y) on Cr2O3 with Cl: a first-principles study

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Abstract

Using the first-principles methods, the effects of different alloying elements M (M = Fe, Ni, Mn, Si, Mo, Cu, Y) on Cr2O3 with Cl adsorption are studied. The results show that the layer distance of all doped models has been widened to different degrees with Cl adsorption. When Mo or Y is doped into the passive film, the difference of layer distance is reduced to a certain extent. The interaction between alloying elements and Cl is studied by calculating the adsorption height, bond population and electron density difference. The results show that Mo and Y can inhibit Cl erosion and improve the corrosion resistance of passive film. Furthermore, we investigate the CrMoFe and CrMoY co-doped system with Cl adsorption. The calculations point out that when Mo and Y are doped together in the passive film, the corrosion resistance of the system is more prominent than that of CrMo, CrY and CrMoFe co-doping systems.

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Acknowledgements

This research is supported by the National Natural Science Foundation of China (Grant Nos. U1860204 and 51871159), the Natural Science Foundation of Shanxi Province (Grant No. 201801D221125) and Shanxi Engineering Technology Research Center for Energy Materials & Analysis and Testing.

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Authors and Affiliations

  1. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, Shanxi, China

    Ya-nan Niu, Nan Dong, Si Liu, Jing Yang, Pei-de Han & Yu-cheng Wu

  2. Shanxi Engineering Technology Research Center for Energy Materials and Analysis and Testing, Taiyuan University of Technology, Taiyuan, 030024, Shanxi, China

    Ya-nan Niu, Nan Dong, Si Liu, Jing Yang & Pei-de Han

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  1. Ya-nan Niu
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  2. Nan Dong
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  3. Si Liu
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  6. Yu-cheng Wu
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Correspondence to Pei-de Han.

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Niu, Yn., Dong, N., Liu, S. et al. Effects of different alloying elements M (M = Fe, Ni, Mn, Si, Mo, Cu, Y) on Cr2O3 with Cl: a first-principles study. J. Iron Steel Res. Int. 28, 613–620 (2021). https://doi.org/10.1007/s42243-020-00494-x

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