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Metal Atom (Dis)Order and Superconductivity in YCaHn (n = 8-20) High-Pressure Superhydrides
Masashi W Kimura1, Seong Won Jang1, Nisha Geng1
1Department of Chemistry, State University of New York at Buffalo, Buffalo, New York14260-3000, United States.
Inorganic Chemistry
|July 22, 2026
Summary
High-pressure YCaH superhydrides show potential for high superconducting critical temperatures (Tcs). Alloying impacts Tc, with YCaH8 phases exhibiting enhanced Tcs compared to parent compounds.
Area of Science:
- Condensed Matter Physics
- Materials Science
- Computational Chemistry
Background:
- High-pressure superhydrides are investigated for their potential to exhibit high superconducting critical temperatures (Tcs).
- The influence of alloying on the stability and superconducting properties of hydrides is a key area of research.
Purpose of the Study:
- To explore the structural and superconducting properties of YCaHn (n = 8-20) superhydrides using density functional theory (DFT).
- To investigate the impact of metal atom arrangement and stoichiometry on the superconducting critical temperatures (Tcs) of these compounds.
Main Methods:
- Density functional theory (DFT) calculations were employed to determine enthalpies and superconducting critical temperatures (Tcs).
- Structural stability and phase behavior of YCaHn compositions at high pressures were analyzed.
Main Results:
- Several nearly isoenthalpic YCaH8 phases were identified, indicating potential stability for metal alloy superhydrides with Tcs exceeding parent compounds.
- YCaH12 exhibited a wide range of Tcs (105–253 K at 200 GPa) upon alloying, demonstrating variable effects on Tc.
- Dynamically stable ordered superhydrides were found for YCaH18 and YCaH20.
Conclusions:
- Alloying in YCaHn systems can significantly tune superconducting critical temperatures (Tcs).
- The structural arrangement of metal atoms plays a crucial role in the stability and properties of high-pressure superhydrides.
- Further research into specific YCaHn compositions is warranted to optimize superconducting properties.
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