M. D. Makhafola

Phase stability prediction in Ti–Zr–Hf–Ni–Fe–Co high entropy alloys for hydrogen storage: a comprehensive DFT and thermodynamic assessment

Abstract High-entropy alloys (HEAs) based on early transition metals have attracted growing interest for solid-state hydrogen storage due to their compositional flexibility, lattice distortion, and tunable thermodynamics. However, the interplay between phase stability, crystal st...