Mn在铁素体Fe-25%Cr合金中的迁移行为研究

doi:10.11896/cldb.22040395

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Abstract Ferritic alloys are widely used interconnect materials for solid oxide fuel cells (SOFCs) at present. The Mn doped Fe-Cr alloy interconnects form two layers of Cr₂O₃ and (Cr, Mn)₃O₄ in the oxide film in service, which can effectively prevent the problems of insufficient high tempe-rature oxidation resistance and the volatilization of Cr. And the diffusion of Mn atoms in Fe-Cr alloy is crucial to the formation of (Cr, Mn)₃O₄ layer, but its microscopic mechanism is still unclear. In this wrok, the possible diffusion pathways of Mn atoms on the surface and the hopping diffusion of Mn from the inside to the surface of the ferritic Fe-Cr alloy using first-principles based on density functional theory (DFT) were syste-matically investigated. The bulk model of perfect Fe-25%Cr alloy and the slab model of (110) surface are set up and optimized. The potential energy surface (PES) of Mn on the surface and the stable adsorption positions of Mn are calculated, while the possible pathways of Mn on the surface are found. Furthermore, we employ the nudged elastic band (NEB) method to calculate the energy barriers of different Mn diffusion pathways. The results present that the maximum energy barrier for the surface diffusion is about 0.191 eV, while it is 4.480 eV for the hopping diffusion. And the corresponding Mn diffusion coefficients versus temperature for different diffusion processes are obtained accordingly. Our results explain the microscopic mechanism of Mn hopping diffusion and the surface diffusion of ferritic Fe-Cr alloy from the atomic scale, and find that the hopping diffusion determines the Mn diffusion, which provides theoretical guidance of the ferritic Fe-Cr alloy for its future research and practical applications in SOFCs metallic interconnect.

Key words： ferritic alloy Mn diffusion diffusion coefficient first-principle

Published: 10 October 2023 Online: 2023-09-28

CLC number:

O469

Fund:National Natural Science Foundation of China (51871158).

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	Articles by authors
	MA Kerong
	ZHANG Hao
	ZHANG Yongshuai
	LI Kun
	DU Xiujuan
	YANG Wen

Cite this article:

MA Kerong,ZHANG Hao,ZHANG Yongshuai, et al. Study on Diffusion Behavior of Mn in Ferritic Fe-25%Cr Alloy[J]. Materials Reports, 2023, 37(19): 22040395-5.

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http://www.mater-rep.com/EN/10.11896/cldb.22040395 OR http://www.mater-rep.com/EN/Y2023/V37/I19/22040395

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