First‐principle prediction of structural and mechanical properties in NbMoTaWRe <sub> <i>x</i> </sub> refractory high‐entropy alloys with experimental validation
Jinyong Mo, Yixing Wan, Zhibin Zhang, Xin Wang, Xiaoqing Li, Baolong Shen, Xiubing Liang
Abstract
In this work, the effect of Re alloying on the phase composition, crystal structure, and mechanical properties of NbMoTaWRe x ( x = 0, 0.27, 0.57, 0.92, 1.33) refractory high‐entropy alloys (RHEAs) were systematically investigated by combining the calculation of phase diagram (CALPHAD), first‐principle calculations and experiment. The theoretical predictions showed good consistency with the experimental results. As the increase in Re content, the theoretical results showed that all considered alloys have a single body‐centered cubic (bcc) structure and the lattice constant and ductility were decreased, while the elastic moduli and hardness were improved. To avoid extreme brittleness, a strategic suggestion was given for the design of Re‐containing RHEAs in the future.