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Issue 5, 2017
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Phase diagram and superconductivity of compressed zirconium hydrides

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It is known that pressure can be applied to fundamentally alter the bonding patterns between the chemical elements. By employing an unbiased structure search method based on a particle swarm optimization (PSO) methodology, the phase diagram and crystal structures of Zr–H compounds are systematically investigated at a high pressure up to 150 GPa. Interestingly, some unexpectedly stable compounds with unusual chemical and physical properties are predicted to be formed, for example, four stable and metallic species with stoichiometries of ZrH, ZrH2, ZrH3, and ZrH6 are identified for the first time. It is interesting to note that Cmc21-ZrH6 adopts intriguing structures with H2 units. Surprisingly, it is found that Cmcm-ZrH is superconducting with Tc as high as 10.6 K. Our study opens a novel avenue for designing superconducting Zr–H compounds by applying pressure.

Graphical abstract: Phase diagram and superconductivity of compressed zirconium hydrides

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The article was received on 24 Nov 2016, accepted on 19 Dec 2016 and first published on 19 Dec 2016

Article type: Paper
DOI: 10.1039/C6CP08036G
Citation: Phys. Chem. Chem. Phys., 2017,19, 3538-3543

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    Phase diagram and superconductivity of compressed zirconium hydrides

    X. Li, Z. Hu and B. Huang, Phys. Chem. Chem. Phys., 2017, 19, 3538
    DOI: 10.1039/C6CP08036G

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