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

SCRIPTA MATERIALIA

卷:181

Article

Yang, Yaochun^1,2  Schonecker, Stephan²  Li, Wei²  Wang, Ci²  Huang, Shaosong¹  Zhao, Jijun¹  Vitos, Levente^2,3,4 

[1] Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China

[2] Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden

[3] Uppsala Univ, Dept Phys & Mat Sci, Div Mat Theory, POB 516, SE-75120 Uppsala, Sweden

[4] Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary

关键词: Fe-Cr alloys;    Grain boundary;    Segregation;    Phase;   

DOI  :  10.1016/j.scriptamat.2020.02.029

来源: Elsevier

【 摘 要 】

We report a first-principles investigation of the Sigma 3(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. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

【 授权许可】

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