Rapid design of high-strength refractory alloys for high-temperature application

High-entropy alloys (HEAs) often show excellent mechanical properties (e.g. yield-strength and ductility). Yet, development of new HEAs with useful or improved underlying properties requires exhaustive search of composition space, a bottleneck in computational design. To overcome this, we design a rapid-design approach using density-functional theory within mean-field theory to estimate strain and temperature-dependent strength using DFT-calculated parameters, such as alloy lattice parameters, elemental misfit volumes, and elastic constants. The predicted room-temperature compressive strength of TaWNbMo (0.98 GPa) and TaWNbMoV (1.16 GPa) is in excellent agreement with experiments (1.02 GPa; 1.25 GPa). The proposed approach is used to down select compositions that show improved high-strength at elevated temperature, useful for high-temperature applications.