First-principles study of the Σ3(112) grain boundary in Fe-rich Fe-Cr alloys. (May 2020)

• Record Type: Journal Article
• Authors: Yang, Yaochun; Schönecker, Stephan; Li, Wei; Wang, Ci; Huang, Shaosong; Zhao, Jijun; Vitos, Levente
• Is Part Of: Scripta materialia. Number 181(2020)
• Page Start: 140
• Page End: 143
• Publication Date: 2020-05
• Subjects: Fe–Cr alloys -- Grain boundary -- Segregation -- Phase; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2020.02.029
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: We report a first-principles investigation of the Σ3(112) grain boundary (GB) in body-centered cubic Fe-rich Fe1- x Cr x 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. Graphical abstract: Image, graphical abstract