First-principles study of the Σ3(112) grain boundary in Fe-rich Fe-Cr alloys

Yaochun Yang,Stephan Schönecker,Wei Li,Ci Wang,Shaosong Huang,Jijun Zhao,Levente Vitos

doi:10.1016/j.scriptamat.2020.02.029

First-principles study of the Σ3(112) grain boundary in Fe-rich Fe-Cr alloys

Yaochun Yang, Stephan Schönecker + Show 5 more

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https://doi.org/10.1016/j.scriptamat.2020.02.029

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Journal: Scripta materialia	Publication Date: Feb 27, 2020
Citations: 9	License type: cc-by

Affiliation: University of Technology, KTH Royal Institute of Technology, Dalian University of Technology, Institute for Solid State Physics and Optics, Uppsala University

#Cr-rich Clusters #Fe-rich Fe-Cr Alloys + Show 8 more

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Abstract

We report a first-principles investigation of the Σ3(112) grain boundary (GB) in body-centered cubic Fe-rich Fe1-xCrx alloy as a function of chemical composition and temperature. The equilibrium amount of Cr at the GB undergoes a sharp transition from slight enrichment in low-alloyed Fe-Cr (x ≤ 0.06–0.08) to complete Cr saturation for 0.08 ≤ x ≤ 0.15. The GB chemistry at room-temperature and below is characterized by miscibility gaps, destabilizing a Fe-Cr interfacial solid solution towards decomposition into Fe-rich and Cr-rich clusters. The Cr-rich clusters at the GB may serve as nucleation centers for secondary phases in Fe-Cr alloys.

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