Abstract Scope |
Optimizing chemistries of bcc refractory multicomponent alloys to achieve a synergy of strength and low-temperature ductility requires predictions of the correlated properties across a vast compositional space. We performed first-principles calculations to predict the unstable stacking fault energy (γ<sub>usf</sub>) of the <111>{110} slip and the {110}-plane surface energy (γ<sub>surf</sub>) for 106 individual bcc solid-solution alloys with constituent elements among Ti, Zr, Hf, V, Nb, Ta, Mo, W, Re and Ru. Using descriptors from a bound-counting approach, we developed statistical models to efficiently predict γ<sub>usf</sub> and γ<sub>surf</sub> for multicomponent alloys with continuous compositional variations. The γ<sub>surf</sub>/ γ<sub>usf</sub> ratio can reflect the intrinsic ductile potency of an alloy based on the Rice model of crack-tip deformation. Therefore, using the statistical models, we performed screenings of γ<sub>surf</sub>, γ<sub>usf</sub>, and their ratio in the 10-element space to search for potential compositions with enhanced strength-ductility synergy. The searched results were confirmed by additional first-principles calculations. |