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This document summarizes a first-principles study of hydrogen storage properties of the high entropy alloy TiZrVMoNb using density functional theory calculations. The key findings are: 1) A phase transition from body-centered cubic to face-centered cubic structure occurs when the hydrogen content reaches 1.5 wt%. 2) Octahedral and tetrahedral interstitial sites are preferred for hydrogen occupation before and after the phase transition, respectively. 3) The maximum predicted hydrogen storage capacity o

Author

Naresh Choudhary

Language

EN