Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity
Abstract
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).
- Authors:
-
[3];
[4];
[5];
[8];
[8];
- 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)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
- Sponsoring Org.:
- 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
- OSTI Identifier:
- 1479026
- Grant/Contract Number:
- AC02-06CH11357; FG02-94ER14466; EAR-1634415; 11674330; 11504382; 11604342; 21473211; 2011T2J20; YZ201524; 6-13-10459
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Science Advances
- Additional Journal Information:
- Journal Volume: 4; Journal Issue: 10; Journal ID: ISSN 2375-2548
- Publisher:
- AAAS
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Kruglov, Ivan A., Kvashnin, Alexander G., Goncharov, Alexander F., Oganov, Artem R., Lobanov, Sergey S., Holtgrewe, Nicholas, Jiang, Shuqing, Prakapenka, Vitali B., Greenberg, Eran, and Yanilkin, Alexey V. Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity. United States: N. p., 2018.
Web. doi:10.1126/sciadv.aat9776.
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. Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity. United States. https://doi.org/10.1126/sciadv.aat9776
Kruglov, Ivan A., Kvashnin, Alexander G., Goncharov, Alexander F., Oganov, Artem R., Lobanov, Sergey S., Holtgrewe, Nicholas, Jiang, Shuqing, Prakapenka, Vitali B., Greenberg, Eran, and Yanilkin, Alexey V. Fri .
"Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity". United States. https://doi.org/10.1126/sciadv.aat9776. https://www.osti.gov/servlets/purl/1479026.
@article{osti_1479026,
title = {Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity},
author = {Kruglov, Ivan A. and Kvashnin, Alexander G. and Goncharov, Alexander F. and Oganov, Artem R. and Lobanov, Sergey S. and Holtgrewe, Nicholas and Jiang, Shuqing and Prakapenka, Vitali B. and Greenberg, Eran and Yanilkin, Alexey V.},
abstractNote = {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).},
doi = {10.1126/sciadv.aat9776},
journal = {Science Advances},
number = 10,
volume = 4,
place = {United States},
year = {Fri Oct 12 00:00:00 EDT 2018},
month = {Fri Oct 12 00:00:00 EDT 2018}
}
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