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Body-centered cubic (bcc) refractory multicomponent alloys are of greatinterest due to their remarkable strength at high temperatures. Meanwhile,further optimizing the chemical compositions of these alloys to achieve acombination of high strength and room-temperature ductility remainschallenging, which would require systematic predictions of the correlated alloyproperties across a vast compositional space. In the present work, we performedfirst-principles calculations with the special quasi-random structure (SQS)method to predict the unstable stacking fault energy ($\gamma_{usf}$) of the$(1\bar10)[111]$ slip system and the $(1\bar10)$-plane surface energy($\gamma_{surf}$) for 106 individual binary, ternary and quaternary bccsolid-solution alloys with constituent elements among Ti, Zr, Hf, V, Nb, Ta,Mo, W, Re and Ru. Moreover, with the first-principles data and a set ofphysics-informed descriptors, we developed surrogate models based onstatistical regression to accurately and efficiently predict $\gamma_{usf}$ and$\gamma_{surf}$ for refractory multicomponent alloys in the 10-elementcompositional space. Building upon binary and ternary data, the surrogatemodels show outstanding predictive ability in the high-order multicomponentsystems. The ratio between $\gamma_{surf}$ and $\gamma_{usf}$ is a parameter toreflect the potency of intrinsic ductility of an alloy based on the Rice modelof crack-tip deformation. Therefore, using the surrogate models, we performed asystematic screening of $\gamma_{usf}$, $\gamma_{surf}$ and their ratio over112,378 alloy compositions to search for alloy candidates that may haveenhanced strength-ductile synergies. Search results were also confirmed byadditional first-principles calculations.

Screening of generalized stacking fault energies, surface energies and intrinsic ductile potency of refractory multicomponent alloys