title: Phase diagram and superconductivity of compressed zirconium hydrides.
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 ZrH6are identified for the first time. It is interesting to note that Cmc21-ZrH6adopts intriguing structures with H2units. Surprisingly, it is found that Cmcm-ZrH is superconducting with Tcas high as 10.6 K. Our study opens a novel avenue for designing superconducting Zr-H compounds by applying pressure.
authors.affiliation: College of Physics and Electronic Information, Luoyang Normal College, Luoyang, Henan 471022, People's Republic of China and Colleges of Science, Beijing University of Chemical Technology, Beijing, 100029, China.
authors.forename: Xiao-Feng
authors.initials: XF
authors.lastname: Li
authors.affiliation: Colleges of Science, Beijing University of Chemical Technology, Beijing, 100029, China and Beijing Computational Science Research Center, Beijing 100084, People's Republic of China. huziyu@csrc.ac.cn bing.huang@csrc.ac.cn.
authors.forename: Zi-Yu
authors.identifier: http://orcid.org/0000-0002-0651-1843
authors.initials: ZY
authors.lastname: Hu
authors.affiliation: Beijing Computational Science Research Center, Beijing 100084, People's Republic of China. huziyu@csrc.ac.cn bing.huang@csrc.ac.cn.
authors.forename: Bing
authors.initials: B
authors.lastname: Huang