Prediction of NbTaTiZr-based high-entropy alloys with high strength or ductility: First-principles calculations

Refractory high-entropy alloys (RHEAs) have a great potential in high-temperature electronics, extensive aerospace and biomedical applications due to their unique strength and ductility. Herein, the effects of alloying elements on the mechanical and electronic properties of NbTaTiZrX (X = V, Mo, Hf, W and Re) RHEAs are investigated by using the density functional theory (DFT) in combination with the special quasi-random structure (SQS) and virtual crystal approximation (VCA) methods. The calculated results show that alloying of Mo, W and Re with high elastic modulus can enhance the strength and the hardness of RHEAs. Among them, NbTaTiZrRe RHEA with the best strengthening effect has a yield strength of exceeds 2 GPa, which is notably higher than other considered high-entropy alloys. For alloying of V and Hf, the ductility of RHEAs is improved, and among which, NbTaTiZrHf RHEA has a relatively best ductility. Compared with other NbTaTiZrX RHEAs, spiral dislocations in NbTaTiZrHf RHEA are more prone to nucleate, and which confirms its excellent ductility. Moreover, the reduction of pseudo energy gaps and the formation of Hf–Hf strong metallic bonds further confirm its metallic ductility from the electronic density of states and charge density. The theoretical predictions in this study are congruent with the existing experimental data, and have certain theoretical guidance relevance for enhancing the mechanical characteristics of NbTaTiZrX (X = V, Mo, Hf, W and Re) RHEAs.