Molecular hydrogen in the N-doped LuH 3 system as a possible path to superconductivity.

Autor: Tresca C; CNR-SPIN c/o Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila, L'Aquila, Italy. cesare.tresca@spin.cnr.it., Forcella PM; Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila, L'Aquila, Italy., Angeletti A; University of Vienna, Vienna Doctoral School in Physics, Vienna, Austria.; Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austria., Ranalli L; University of Vienna, Vienna Doctoral School in Physics, Vienna, Austria.; Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austria., Franchini C; Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austria.; Dipartimento di Fisica e Astronomia, Università di Bologna, Bologna, Italy., Reticcioli M; Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austria. michele.reticcioli@univie.ac.at., Profeta G; CNR-SPIN c/o Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila, L'Aquila, Italy.; Dipartimento di Scienze Fisiche e Chimiche, Università degli Studi dell'Aquila, L'Aquila, Italy.
Jazyk: angličtina
Zdroj: Nature communications [Nat Commun] 2024 Aug 23; Vol. 15 (1), pp. 7283. Date of Electronic Publication: 2024 Aug 23.
DOI: 10.1038/s41467-024-51348-z
Abstrakt: The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature superconducting phases in various hydrides under high pressure have ignited optimism, suggesting that the realization of near-ambient superconductivity might be on the horizon. However, the preparation of hydride samples tends to promote the emergence of various metastable phases, marked by a low level of experimental reproducibility. Identifying these phases through theoretical and computational methods entails formidable challenges, often resulting in controversial outcomes. In this paper, we consider N-doped LuH 3 as a prototypical complex hydride: By means of machine-learning-accelerated force-field molecular dynamics, we have identified the formation of H 2 molecules stabilized at ambient pressure by nitrogen impurities. Importantly, we demonstrate that this molecular phase plays a pivotal role in the emergence of a dynamically stable, low-temperature, experimental-ambient-pressure superconductivity. The potential to stabilize hydrogen in molecular form through chemical doping opens up a novel avenue for investigating disordered phases in hydrides and their transport properties under near-ambient conditions.
(© 2024. The Author(s).)
Databáze: MEDLINE
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