Effects of Alloying Elements on the Solution and Diffusion of Oxygen at Iron Grain Boundary Investigated by First-Principles Study

Effects of Alloying Elements on the Solution and Diffusion of Oxygen at Iron Grain Boundary Investigated by First-Principles Study

The effects of alloying elements (Si, Cr, Mo) on the solution and diffusion of oxygen (O) atoms at the grain boundary of iron (Fe) Σ5(310)/[001] are investigated by the simulations of ab initio density functional theory (DFT). It is found that Si, Mo and Cr prefer to segregate to the grain boundary,...

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Bibliographic Details
Main Authors: Jingdan Zhang, Xiaolin Li, Yawei Lei, Yange Zhang, Xiangyan Li, Yichun Xu, Xuebang Wu, Junfeng Yang, Bingsheng Li, Changsong Liu
Format: Article
Language:English
Published: MDPI AG 2023-04-01
Series:Metals
Subjects:
iron grain boundary
alloying elements
oxidation corrosion
first-principles calculation
solution and diffusion
Online Access:https://www.mdpi.com/2075-4701/13/4/789

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https://www.mdpi.com/2075-4701/13/4/789

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