Density functional theory insights into the structure, electronic and mechanical properties, thermodynamics, and diffusion of high-entropy alloys for hydrogen storage: A review

This review highlights the application of first principles in studying hydrogen interactions within HEAs. It explores key aspects, including electronic, mechanical stability, thermodynamics, and diffusion pathways. Most research uses SQS to simulate chemical disorder, which is paired with GGA-PBE exchange-correlation functionals and PAW pseudopotentials to ensure accurate energetic and structural predictions. Electronically, DFT descriptors such as DOS/PDOS, COHP/ICOHP, bond order, and Mulliken charges have demonstrated that hydrogen stabilization is controlled by localized metal-hydrogen bonding, charge transfer, and element-specific d-1s hybridization, all of which influence interstitial site preference and…

• RS
  Royal Society

  Award: ICAO\\R1\\241164