Possible “Magnéli” Phases and Self-Alloying in the Superconducting Sulfur Hydride
Ryosuke Akashi, Wataru Sano, Ryotaro Arita, Shinji Tsuneyuki
DOI 10.1103/PhysRevLett.117.075503 · Physical Review Letters
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Abstract
We theoretically give an infinite number of metastable crystal structures for the superconducting sulfur hydride HxS under pressure. Previously predicted crystalline phases of H2S and H3S have been thought to have important roles for experimentally observed low and high Tc, respectively. The newly found structures are long-period modulated crystals where slablike H2S and H3S regions intergrow on a microscopic scale. The extremely small formation enthalpy for the H2S−H3S boundary indicated by first-principles calculations suggests possible alloying of these phases through the formation of local H3S regions. The modulated structures and gradual alloying transformations between them not only explain the peculiar pressure dependence of Tc in sulfur hydride observed experimentally, but also could prevail in the experimental samples under various compression schemes.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| H3S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 203 | 200 GPa | onset |
| H2S Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 150 | 100 GPa | onset |
| H7S3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 41 | 130 GPa | unknown |
| H10S4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 80 | 180 GPa | unknown |
| H11S5 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 107 | 190 GPa | unknown |
| H12S6 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 121 | 200 GPa | unknown |
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