Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity

Kruglov, Ivan A.; Kvashnin, Alexander G.; Goncharov, Alexander F.; Oganov, Artem R.; Lobanov, Sergey S.; Holtgrewe, Nicholas; Jiang, Shuqing; Prakapenka, Vitali B.; Greenberg, Eran; Yanilkin, Alexey V.

doi:10.1126/sciadv.aat9776

Title: Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity

Journal Article · Fri Oct 12 00:00:00 EDT 2018 · Science Advances

DOI:https://doi.org/10.1126/sciadv.aat9776· OSTI ID:1479026

Kruglov, Ivan A. ^[1]; Kvashnin, Alexander G. ^[2];

^[3];

^[4];

^[5]; Holtgrewe, Nicholas ^[6]; Jiang, Shuqing ^[7];

^[8];

^[8]; Yanilkin, Alexey V. ^[1]

Dukhov Research Institute of Automatics (VNIIA), Moscow (Russian Federation); Moscow Inst. of Physics and Technology (MIPT), Moscow (Russian Federation)
Moscow Inst. of Physics and Technology (MIPT), Moscow (Russian Federation); Skolkovo Institute of Science and Technology, Moscow (Russian Federation)
Chinese Academy of Sciences (CAS) (China); Carnegie Inst. of Washington, Washington, DC (United States)
Dukhov Research Institute of Automatics (VNIIA), Moscow (Russian Federation); Moscow Inst. of Physics and Technology (MIPT), Moscow (Russian Federation); Skolkovo Institute of Science and Technology, Moscow (Russian Federation)
Carnegie Inst. of Washington, Washington, DC (United States); GFZ German Research Center for Geosciences (Germany)
Carnegie Inst. of Washington, Washington, DC (United States); Univ. of Chicago, IL (United States)
Chinese Academy of Sciences (CAS) (China)
Univ. of Chicago, IL (United States)

Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H₃S [T_c = 203 K at 155 GPa (2)]. Here we search for stable uranium hydrides at pressures up to 500 GPa using ab initio evolutionary crystal structure prediction. Chemistry of the U-H system turned out to be extremely rich, with 14 new compounds, including hydrogen-rich UH₅, UH₆, U₂H₁₃, UH₇, UH₈, U₂H₁₇, and UH₉. Their crystal structures are based on either common face-centered cubic or hexagonal close-packed uranium sublattice and unusual H₈ cubic clusters. Our high-pressure experiments at 1 to 103 GPa confirm the predicted UH₇, UH₈, and three different phases of UH₅, raising confidence about predictions of the other phases. Many of the newly predicted phases are expected to be high-temperature superconductors. The highest-T_c superconductor is UH₇, predicted to be thermodynamically stable at pressures above 22 GPa (with T_c = 44 to 54 K), and this phase remains dynamically stable upon decompression to zero pressure (where it has T_c = 57 to 66 K).

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Natural Science Foundation of China (NSFC); Chinese Academy of Sciences; Russian Science Foundation

Grant/Contract Number:: AC02-06CH11357; FG02-94ER14466; EAR-1634415; 11674330; 11504382; 11604342; 21473211; 2011T2J20; YZ201524; 6-13-10459

OSTI ID:: 1479026

Journal Information:: Science Advances, Vol. 4, Issue 10; ISSN 2375-2548

Publisher:: AAASCopyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 68 works

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High-$T_c$ ternary metal hydrides, YKH$_{12}$ and LaKH$_{12}$, discovered by machine learning Song, Peng; Hou, Zhufeng; de Castro, Pedro Baptista arXiv https://doi.org/10.48550/arxiv.2103.00193	preprint	January 2021

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