Hydrogen storage properties of Mg0.10Ti0.30V0.25Zr0.10Nb0.25 lightweight high entropy alloy: A theoretical study

In the past several years, Mg-based high entropy alloys (HEAs) have attracted great attention in high gravimetric hydrogen storage capacity. In this work, the hydrogen storage properties of Mg0.10Ti0.30V0.25Zr0.10Nb0.25 HEA are investigated by first-principles calculations. With increasing hydrogen concentration, the structural stability of BCC and FCC hydrides decreases and increases, respectively. By comparing the lattice constants, number of hydrogenation-induced abnormal short hydrogen-hydrogen bonds and radial distribution functions of BCC and FCC hydrides, it is found that the hydrogen accommodation ability of BCC phase is weaker than that of FCC phase, and a BCC to FCC phase transformation occurs during hydrogenation process. Further total energy calculations suggest that the threshold hydrogen content of phase transformation for Mg0.10Ti0.30V0.25Zr0.10Nb0.25 is around H/M = 1.16. By phonon spectra calculation, the maximum gravimetric hydrogen storage capacity of Mg0.10Ti0.30V0.25Zr0.10Nb0.25 is predicated to be as high as 3.16 wt%, demonstrating that Mg0.10Ti0.30V0.25Zr0.10Nb0.25 HEA is a potential hydrogen storage material.