|
|
|
| Effects of different alloying elements M (M = Fe, Ni, Mn, Si, Mo, Cu, Y) on Cr2O3 with Cl: a first-principles study |
| Ya-nan Niu1,2, Nan Dong1,2, Si Liu1,2, Jing Yang1,2, Pei-de Han1,2, Yu-cheng Wu1 |
1 College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
2 Shanxi Engineering Technology Research Center for Energy Materials and Analysis and Testing, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China |
|
|
|
|
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.
|
|
Received: 19 February 2020
Published: 25 May 2021
|
|
|
|
| Cite this article: |
|
Ya-nan Niu,Nan Dong,Si Liu, 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]. Journal of Iron and Steel Research International, 2021, 28(5): 613-620.
|
|
|
|
| [1] |
XING Chang-jun, LIAO Hui, NING Xiao-zhi, HUANG Ri-qing, ZHANG Rui, WU Lin. Composition design and trial production of new nickel saving austenitic stainless steel[J]. Iron and Steel, 2021, 56(4): 93-97. |
| [2] |
Lei Cao, De-li Shang, Xin-gang Ai, Peng-liang Jin, Yuan-you Xiao, Guo-cheng Wang, Chun-wei Liu. Effect of trace Si on MgOAl2O3 inclusion in ultra-low-carbon steel[J]. JOURNAL OF IRON AND STEEL RESEARCH,INTERNATIONAL, 2021, 28(4): 402-412. |
| [3] |
Zheng-hai Zhu, Li Zhou, Fei He, Xiao-fang Shi, Li-zhong Chang, Hai-jun Wang, Hong-biao Dong. Effect of electropulsing on austenite to ferrite transformation in low carbon steel[J]. JOURNAL OF IRON AND STEEL RESEARCH,INTERNATIONAL, 2021, 28(4): 437-444. |
| [4] |
Li-dong Xia, Hao Chen, Zhi-gang Yang, Chi Zhang. Experimental and theoretical analysis of equilibrium segregation and radiation-induced segregation of Cr at grain boundaries in a reduced activation ferritic/martensitic (RAFM) steel[J]. JOURNAL OF IRON AND STEEL RESEARCH,INTERNATIONAL, 2021, 28(4): 445-452. |
| [5] |
Wen-zhui Wei, Kai-ming Wu, Jing Liu, Lin Cheng, Xian Zhang. Initiation and propagation of localized corrosion induced by (Zr, Ti, Al)-Ox inclusions in low-alloy steels in marine environment[J]. JOURNAL OF IRON AND STEEL RESEARCH,INTERNATIONAL, 2021, 28(4): 453-463. |
| [6] |
Min-yu Fan, Wen-qing Jia, Wei-wei Yu, Dong-ying Wang, Meng Guan, Yu Cao, Fei Xue, Yin-li Liu, Jing-wen Yao, Bin Lin, Ting Yu. Effect of multiple heat treatments on fracture property of centrifugal casting stainless steels Z3CN20.09M with long-term thermal aging degradation[J]. JOURNAL OF IRON AND STEEL RESEARCH,INTERNATIONAL, 2021, 28(2): 223-231. |
|
|
|
|
2021, Vol. 28 
