Exploring the effects of solute segregation on the strength of Zr [formula omitted] grain boundary: A first-principles study.

Solute atoms segregation can drastically change the cohesive properties of grain boundaries (GBs), eventually leads to the intergranular embrittlement of materials. Selecting solute atoms and evaluating their effects on the GB are of considerable importance to analysis and design of Zr-based alloys. In this work, first-principles calculations were performed to explore the effects of thirty solute atoms segregation on the strength of Zr { 10 1 ¯ 1 }. After a comprehensive analysis, we conclude that Cr, Mn, Fe, W and Mo atoms easily segregate at Zr { 10 1 ¯ 1 } GB. Furthermore, the strengthening/embrittlement potency of solute atoms on Zr { 10 1 ¯ 1 } was estimated using both the Rice-Wang model and ab-initio tensile test calculations. It is demonstrated that the segregation of Ag, Bi, Au and Sn at site1 presents a significant embrittling effect on the GB. In contrast, V, Cr, Nb, Mo, Ta and W elements have a remarkable strengthening effect on the GB. Our results may provide a valuable reference to analysis and design of Zr-based alloys. Image 1 • The thirty solute atoms segregation and their effects on the strength of Zr (10 1 ¯ 1) GB were systematically investigated. • The strengthening/embrittlement potency of solute atoms on the GB was estimated using both the Rice-Wang model and ab-initio tensile test calculations. • Solute atoms: Ti, V, Cr, Mn, Fe, Co, Ni, Nb, Mo, Tc, Ru, Rh, Pd, W, Re, Os, Ir, and Pt prefer to segregate at the GB, while the other atoms prefer to locate in the bulk site. • The segregation of Ti, V, Cr, Nb, Mo and W has a remarkable strengthening effect on strength of the GB, whereas Ni, Pd and Pt weaken the GB. [ABSTRACT FROM AUTHOR]