Ternary Mg-Nb-H polyhydrides under high pressure
نویسندگان
چکیده
Magnesium based alloys are promising solid materials for hydrogen storage. However, it is a real challenge to synthesise storage with high capacity and low dehydrogenation temperature. Here, we have performed extensively structural searches ternary magnesium-based compounds of ${\mathrm{Mg}}_{7}\mathrm{Nb}{\mathrm{H}}_{n}$ n ranging from 16 25 by calypso method first-principles calculations. We readily identified the experimentally observed ${\mathrm{Mg}}_{7}\mathrm{Nb}{\mathrm{H}}_{16}$ hydride uncovered stable stoichiometry ${\mathrm{Mg}}_{7}\mathrm{Nb}{\mathrm{H}}_{19}$ 6.7 wt% temperature 273 K. The remarkable decrease release attributed atomic rearrangements in ${\mathrm{Mg}}_{7}\mathrm{Nb}{\mathrm{H}}_{19}$, which forms H-H pairs has weakened metal-hydrogen chemical bonds compared $\mathrm{Mg}{\mathrm{H}}_{2}$ compounds. Our calculations show that undergoes phase transition its $P\overline{4}2m$ $Fm\overline{3}m$ at 75 GPa, potential polyhydride superconductor. present findings offer insights understanding Mg-Nb-H compounds, open avenues design synthesis material.
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ژورنال
عنوان ژورنال: Physical review
سال: 2021
ISSN: ['0556-2813', '1538-4497', '1089-490X']
DOI: https://doi.org/10.1103/physrevb.104.224510