Cr diffusion at the FeCr/Cr2O3 interface: A first-principles study

Yong-Shuai Zhang, Wang-Qing Qiao,Wang Li,Kun Li,Wei-Hua Wang,Vyacheslav R. Misko,Wen Yang

Computational Materials Science（2023）

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摘要

•Stable FeCr (010)/Cr2O3 (010) interface model is determined.•Energy barrier for Cr diffusion at the interface is calculated.•Cr diffusion coefficient at the interface under SOFC working temperature is obtained.

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关键词

Cr diffusion,Interface,FeCr alloy,Cr2O3,First-principles

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