Sluggish hydrogen diffusion and hydrogen decreasing stacking fault energy in a high-entropy alloy

Hydrogen diffusion and its interaction with dislocations play an important role in hydrogen embrittlement, however, such a process multiple-principal high entropy alloys (HEAs) is still elusive. Here, first-principles calculations were performed to investigate the solution of effect on stacking fault energy FeCoNiCrMn. It shown that unique lattice distortion HEAs causes wide distribution local energy, trapping low sites increases barriers. The zigzag path asymmetry forward backward result sluggish hydrogen. Furthermore, reduces unstable stable energies, originated from transfer electron between metal atoms, which promotes formation deformation twins. This provides theoretical guidance for designing novel engineering materials optimal combination their mechanical properties embrittlement resistance.