Abstract
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 {101¯1}. After a comprehensive analysis, we conclude that Cr, Mn, Fe, W and Mo atoms easily segregate at Zr {101¯1} GB. Furthermore, the strengthening/embrittlement potency of solute atoms on Zr {101¯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.
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