Atomistic simulation on the nano-scale oxidation of Fe-Cr alloy surfaces and the diffusion behavior of oxygen

被引：4
|
作者：
Yang, Xiaoyue [1 ,2 ]
Xu, Shuang [1 ,2 ]
Liu, Lisheng [1 ,2 ]
Chen, Zhihong [2 ]
Liu, Jili [1 ,2 ]
机构：
[1] Wuhan Univ Technol, Hubei Key Lab Theory & Applicat Adv Mat Mech, Wuhan 430070, Peoples R China
[2] Wuhan Univ Technol, Sch Sci, Wuhan 430070, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2023年 / 831卷
关键词：
Molecular dynamics; Fe-Cr alloy; Oxidation resistance; Diffusion; FERRITIC-MARTENSITIC STEELS; OXIDE; ENVIRONMENTS; PLATINUM; FE(110); STRESS; NICKEL;
D O I：
10.1016/j.cplett.2023.140833
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The oxidation of Fe-Cr alloy surfaces was performed by reactive molecular dynamics (MD) simulations. The results shown that the addition of Cr caused a slow internal diffusion of oxygen with a thinner oxide layer in the Fe-Cr alloy, indicating improved oxidation resistance. Furthermore, the achievement of the saturation point in the diffusion flux of oxygen in Fe-Cr alloy was closely linked to the oxide structure, the formation of FeO may inhibit further oxidation by preventing more oxygen ions from reaching the unoxidized interior. Therefore, the evolution of oxide structure played a crucial role in improving the oxidation resistance of Fe-Cr alloys.
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页数：6
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