Superconducting hydrides exhibiting a high critical temperature () under extreme pressures have garnered significant interest. However, the extremely high pressures required for their stability have limited their practical applications. The current challenge is to identify high- superconducting hydrides that can be stabilized at lower or even ambient pressures. Here, we propose a strategy for designing high- superconducting hydrides at low pressures by introducing defects into the hydrogen frameworks of clathrate hydrides. We present a type of hydrogen-vacancy structural type ABH derived from type-I clathrate hydrides and identified a stable NaYH through high-throughput calculations. Further calculations show that NaYH is thermodynamically stable above 133 GPa and dynamically stable down to 20 GPa, with a predicted high of approximately 115 K. It significantly reduces the pressure required for stability compared to that of type-I clathrate hydrides with high . Our results provide a foundation for further exploration of high- superconducting hydrides at lower pressures or even ambient conditions.
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http://dx.doi.org/10.1021/acs.inorgchem.4c05085 | DOI Listing |
Inorg Chem
January 2025
State Key Laboratory of Superhard Materials and Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China.
Superconducting hydrides exhibiting a high critical temperature () under extreme pressures have garnered significant interest. However, the extremely high pressures required for their stability have limited their practical applications. The current challenge is to identify high- superconducting hydrides that can be stabilized at lower or even ambient pressures.
View Article and Find Full Text PDFACS Omega
December 2024
Research Center for Advanced Computing Infrastructure, JAIST, 1-1 Asahidai, Nomi 923-1211, Ishikawa, Japan.
There has been a marked increase in interest in high-temperature superconductors over the past few years, sparked by their potential to revolutionize multiple fields, including energy generation and transportation. A particularly promising avenue of exploration has emerged in the form of ternary superhydrides, compounds composed of hydrogen along with two other rare-earth elements. Our investigation focuses on the search for Y-Th-H ternary compounds; employing an evolutionary search methodology complemented by electron-phonon calculations reveals a stable superhydride, 6̅2-YThH, capable of exhibiting a critical temperature ( ) as high as 222 K at 200 GPa along a few low- novel hydrides.
View Article and Find Full Text PDFJ Am Chem Soc
December 2024
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
In pursuit of high- hydride superconductors, the molecular hydrides have attracted less attention because the hydrogen quasimolecules are usually inactive for superconductivity. Here, we report on the successful synthesis of a novel bismuth hydride superconductor 2/-BiH at pressures around 170-180 GPa. Its structure comprises bismuth atoms and elongated hydrogen molecules with a H-H bond length of 0.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Extreme Conditions Physics Research Laboratory and Center of Excellence in Physics of Energy Materials (CE:PEM), Department of Physics, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand.
Recently, experimental observation has shown that the substitutional alloy (Ce,La)H can be successfully synthesized under high pressure, approximately 90-170 GPa, and become a superconductor with a high critical temperature () superconductivity in ternary rare-earth clathrate hydrides between 148-178 K. In this work, we theoretically simplified the hydride alloy (Ce,La)H, a compound in a series that could function as a potential superconductor, with CeLaH exhibiting strong electron-phonon coupling (EPC). The CeLaH alloy is scrutinized for its lattice dynamical stability in the pressure range of 100 to 150 GPa.
View Article and Find Full Text PDFJ Am Chem Soc
December 2024
Research Institute for Electronic Science, Hokkaido University, Kita 20 Nishi 10, Kita-ku, Sapporo, Hokkaido 001-0020, Japan.
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