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Uranium polyhydrides at moderate pressures: Prediction, synthesis, and expected superconductivity.
Science Advances 2018 October
Hydrogen-rich hydrides attract great attention due to recent theoretical ( 1 ) and then experimental discovery of record high-temperature superconductivity in H3 S [ 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 , U2 H13 , UH7 , UH8 , U2 H17 , 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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