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

Journal Article · · Science Advances
 [1];  [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5];  [6];  [7]; ORCiD logo [8]; ORCiD logo [8];  [9]
  1. Dukhov Research Institute of Automatics (VNIIA), Moscow (Russian Federation); Moscow Inst. of Physics and Technology (MIPT), Moscow (Russian Federation); DOE/OSTI
  2. Moscow Inst. of Physics and Technology (MIPT), Moscow (Russian Federation); Skolkovo Institute of Science and Technology, Moscow (Russian Federation)
  3. Chinese Academy of Sciences (CAS) (China); Carnegie Inst. of Washington, Washington, DC (United States)
  4. 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)
  5. Carnegie Inst. of Washington, Washington, DC (United States); GFZ German Research Center for Geosciences (Germany)
  6. Carnegie Inst. of Washington, Washington, DC (United States); Univ. of Chicago, IL (United States)
  7. Chinese Academy of Sciences (CAS) (China)
  8. Univ. of Chicago, IL (United States)
  9. Dukhov Research Institute of Automatics (VNIIA), Moscow (Russian Federation); Moscow Inst. of Physics and Technology (MIPT), Moscow (Russian Federation)
+ Show Author Affiliations

Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S [Tc = 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-Tc superconductor is UH7, predicted to be thermodynamically stable at pressures above 22 GPa (with Tc = 44 to 54 K), and this phase remains dynamically stable upon decompression to zero pressure (where it has Tc = 57 to 66 K).

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Organization:
Chinese Academy of Sciences; National Natural Science Foundation of China (NSFC); National Science Foundation (NSF); Russian Science Foundation; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-06CH11357; FG02-94ER14466
OSTI ID:
1479026
Journal Information:
Science Advances, Journal Name: Science Advances Journal Issue: 10 Vol. 4; ISSN 2375-2548
Publisher:
AAASCopyright Statement
Country of Publication:
United States
Language:
ENGLISH

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Cited By (5)

Synthesis of clathrate cerium superhydride CeH9 at 80-100 GPa with atomic hydrogen sublattice journal October 2019
Predicting novel superconducting hydrides using machine learning approaches journal April 2020
Magnetic measurements on micron-size samples under high pressure using designed NV centers text January 2018
Discovery of new boron-rich chalcogenides: orthorhombic B6X (X = S, Se) text January 2019
High-$T_c$ ternary metal hydrides, YKH$_{12}$ and LaKH$_{12}$, discovered by machine learning preprint January 2021

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