Hydrogen bond symmetrisation in D2O ice observed by neutron diffraction

Kazuki Komatsu (), Takanori Hattori, Stefan Klotz (), Shinichi Machida, Keishiro Yamashita, Hayate Ito, Hiroki Kobayashi, Tetsuo Irifune, Toru Shinmei, Asami Sano-Furukawa and Hiroyuki Kagi
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Kazuki Komatsu: The University of Tokyo
Takanori Hattori: Japan Atomic Energy Agency
Stefan Klotz: Sorbonne Université
Shinichi Machida: CROSS
Keishiro Yamashita: The University of Tokyo
Hayate Ito: The University of Tokyo
Hiroki Kobayashi: The University of Tokyo
Tetsuo Irifune: Ehime University
Toru Shinmei: Ehime University
Asami Sano-Furukawa: Japan Atomic Energy Agency
Hiroyuki Kagi: The University of Tokyo

Nature Communications, 2024, vol. 15, issue 1, 1-7

Abstract: Abstract Hydrogen bond symmetrisation is the phenomenon where a hydrogen atom is located at the centre of a hydrogen bond. Theoretical studies predict that hydrogen bonds in ice VII eventually undergo symmetrisation upon increasing pressure, involving nuclear quantum effect with significant isotope effect and drastic changes in the elastic properties through several intermediate states with varying hydrogen distribution. Despite numerous experimental studies conducted, the location of hydrogen and hence the transition pressures reported up to date remain inconsistent. Here we report the atomic distribution of deuterium in D2O ice using neutron diffraction above 100 GPa and observe the transition from a bimodal to a unimodal distribution of deuterium at around 80 GPa. At the transition pressure, a significant narrowing of the peak widths of 110 is also observed, attributed to the structural relaxation by the change of elastic properties.

Date: 2024
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DOI: 10.1038/s41467-024-48932-8

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