Prediction of Thermodynamically Stable Room‐Temperature Superconductors in Li─Na Hydrides Under High Pressure
Source abstract
Abstract
Abstract Room‐temperature superconductivity has been a long‐standing goal in the scientific community. For computational predictions, thermodynamic stability plays a critical role. Here, a high‐throughput screening is performed to study high‐pressure ternary clathrate hydrides with hitherto unexplored compositions. Two thermodynamically stable room‐temperature superconductors in the Li─Na─H system, based on the type‐I and type‐II clathrate structure types, both exhibiting superconducting critical temperatures ( T c ’s) exceeding 300 K under high pressure are uncovered. Remarkably, the type‐II structure, Li 2 NaH 17 , exhibits the highest T c of 357 K at 220 GPa among all the reported thermodynamically stable hydrides. Random structure searches show that type‐II clathrate structures can also be stabilized with hydrogen deficiencies which lower the T c . Superconductivity is shown to be the result of a Van‐Hove‐like singularity which can be tuned by the hydrogen content.
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Research context
OpenAlex topics: Rare-earth and actinide compounds · Hydrogen Storage and Materials · Superconducting Materials and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
State Key Laboratory of Superhard Materials Key Laboratory of Material Simulation Methods & Software of Ministry of Education College of Physics Jilin University Changchun 130012 China
Department of Materials Science & Metallurgy University of Cambridge 27 Charles Babbage Road Cambridge CB3 0FS UK
Advanced Institute for Materials Research Tohoku University 2‐1‐1 Katahira Aoba Sendai 980–8577 Japan
Institute of High Pressure Physics School of Physical Science and Technology Ningbo University Ningbo 315211 China
Funding
National Key Research and Development Program of China · National Natural Science Foundation of China · Fundamental Research Funds for the Central Universities · Engineering and Physical Sciences Research Council
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