Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance upgrade on Thursday 4th of May 2017 from 8.00am to 9.00am (BST).

During this time our websites will be offline temporarily. If you have any questions please use the feedback button on this page. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 5, 2017
Previous Article Next Article

Phase diagram and superconductivity of compressed zirconium hydrides

Author affiliations

Abstract

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

Back to tab navigation
Please wait while Download options loads

Supplementary files

Publication details

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
  •   Request permissions

    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

Search articles by author