Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
arXiv (Cornell University)(2023)
摘要
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 LuH3 as
a prototypical complex hydride: By means of machine-learning-accelerated
force-field molecular dynamics, we have identified the formation of H2
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.
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关键词
molecular hydrogen,luh3 system,superconductivity,n-doped
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