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

Abstract Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their remarkable strength at high temperatures. Optimizing the chemical compositions of these alloys to achieve a combination of high strength and room-temperature ductility remains challenging. Systematic predictions of these correlated properties across a vast compositional space would speed the alloy discover process. In the present work, we performed first-principles calculations with the special quasi-random structure (SQS) method to predict the unstable stacking fault energy ( γ usf ) of the ( 1 1 ¯ 0 ) [ 111 ] slip system and the ( 1 1 ¯ 0 ) -plane surface energy ( γ surf ) for 106 individual binary, ternary and quaternary bcc solid-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 of physics-informed descriptors, we developed surrogate models based on statistical regression to accurately and efficiently predict γ usf and γ surf for refractory multicomponent alloys in the 10-element compositional space. Building upon binary and ternary data, the surrogate models show outstanding predictive capability in the high-order multicomponent systems. The ratio between γ surf and γ usf can be used to populate a model of intrinsic ductility based on the Rice model of crack-tip deformation. Therefore, using the surrogate models, we performed a systematic screening of γ usf , γ surf and their ratio over 112,378 alloy compositions to search for alloy candidates that may have enhanced strength-ductility synergies. Search results were also validated by additional first-principles calculations.