Atomic distribution and local structure in ice VII from in situ neutron diffraction
Keishiro Yamashita
(1)
,
Kazuki Komatsu
(1)
,
Stefan Klotz
(2)
,
Oscar Fabelo
(3)
,
Maria T Fernández-Díaz
(4)
,
Jun Abe
(5)
,
Shinichi Machida
(5)
,
Takanori Hattori
(6)
,
Tetsuo Irifune
(7, 8)
,
Toru Shinmei
(9)
,
Kazumasa Sugiyama
(10)
,
Toru Kawamata
(10)
,
Hiroyuki Kagi
(11)
1
UTokyo -
The University of Tokyo
2 IMPMC_PHYSIX - Physique des systèmes simples en conditions extrêmes [IMPMC]
3 RAL - STFC Rutherford Appleton Laboratory
4 ILL - Institut Laue-Langevin
5 CROSS - Comprehensive Research Organization for Science and Society
6 Japan Atomic Energy Agency
7 Ehime University [Matsuyama, Japon]
8 ELSI - Earth-Life Science Institute [Tokyo]
9 Geodynamics Research Center [Ehime]
10 Tohoku University [Sendai]
11 Tokyo University of Science [Tokyo]
2 IMPMC_PHYSIX - Physique des systèmes simples en conditions extrêmes [IMPMC]
3 RAL - STFC Rutherford Appleton Laboratory
4 ILL - Institut Laue-Langevin
5 CROSS - Comprehensive Research Organization for Science and Society
6 Japan Atomic Energy Agency
7 Ehime University [Matsuyama, Japon]
8 ELSI - Earth-Life Science Institute [Tokyo]
9 Geodynamics Research Center [Ehime]
10 Tohoku University [Sendai]
11 Tokyo University of Science [Tokyo]
Keishiro Yamashita
- Fonction : Auteur
- PersonId : 1196780
- ORCID : 0000-0003-3215-3995
Kazuki Komatsu
- Fonction : Auteur
- PersonId : 1196781
- ORCID : 0000-0003-3573-9174
Stefan Klotz
- Fonction : Auteur
- PersonId : 741444
- IdHAL : stefanklotz
- ORCID : 0000-0002-5682-4960
Oscar Fabelo
- Fonction : Auteur
- PersonId : 1196782
- ORCID : 0000-0001-6452-8830
Jun Abe
- Fonction : Auteur
- PersonId : 1196783
- ORCID : 0000-0001-9414-4619
Toru Shinmei
- Fonction : Auteur
- PersonId : 1196784
- ORCID : 0000-0003-4980-060X
Hiroyuki Kagi
- Fonction : Auteur
- PersonId : 1196785
- ORCID : 0000-0002-8587-1213
Résumé
Ice polymorphs show extraordinary structural diversity depending on pressure and temperature. The behavior of hydrogen-bond disorder not only is a key ingredient for their structural diversity but also controls their physical properties. However, it has been a challenge to determine the details of the disordered structure in ice polymorphs under pressure, because of the limited observable reciprocal space and inaccuracies related to high-pressure techniques. Here, we present an elucidation of the disordered structure of ice VII, the dominant high-pressure form of water, at 2.2 GPa and 298 K, from both single-crystal and powder neutron-diffraction techniques. We reveal the three-dimensional atomic distributions from the maximum entropy method and unexpectedly find a ring-like distribution of hydrogen in contrast to the commonly accepted discrete sites. In addition, total scattering analysis at 274 K clarified the difference in the intermolecular structure from ice VIII, the ordered counterpart of ice VII, despite an identical molecular geometry. Our complementary structure analyses robustly demonstrate the unique disordered structure of ice VII. Furthermore, these findings are related to proton dynamics, which drastically vary with pressure, and will contribute to an understanding of the structural origin of anomalous physical properties of ice VII under pressures.
Format du dépôt | Fichier |
---|---|
Type de dépôt | Article dans une revue |
Titre |
en
Atomic distribution and local structure in ice VII from in situ neutron diffraction
|
Résumé |
en
Ice polymorphs show extraordinary structural diversity depending on pressure and temperature. The behavior of hydrogen-bond disorder not only is a key ingredient for their structural diversity but also controls their physical properties. However, it has been a challenge to determine the details of the disordered structure in ice polymorphs under pressure, because of the limited observable reciprocal space and inaccuracies related to high-pressure techniques. Here, we present an elucidation of the disordered structure of ice VII, the dominant high-pressure form of water, at 2.2 GPa and 298 K, from both single-crystal and powder neutron-diffraction techniques. We reveal the three-dimensional atomic distributions from the maximum entropy method and unexpectedly find a ring-like distribution of hydrogen in contrast to the commonly accepted discrete sites. In addition, total scattering analysis at 274 K clarified the difference in the intermolecular structure from ice VIII, the ordered counterpart of ice VII, despite an identical molecular geometry. Our complementary structure analyses robustly demonstrate the unique disordered structure of ice VII. Furthermore, these findings are related to proton dynamics, which drastically vary with pressure, and will contribute to an understanding of the structural origin of anomalous physical properties of ice VII under pressures.
|
Auteur(s) |
Keishiro Yamashita
1
, Kazuki Komatsu
1
, Stefan Klotz
2
, Oscar Fabelo
3
, Maria T Fernández-Díaz
4
, Jun Abe
5
, Shinichi Machida
5
, Takanori Hattori
6
, Tetsuo Irifune
7, 8
, Toru Shinmei
9
, Kazumasa Sugiyama
10
, Toru Kawamata
10
, Hiroyuki Kagi
11
1
UTokyo -
The University of Tokyo
( 304304 )
- 7 Chome-3-1 Hongo, Bunkyo, Tokyo 113-8654, Japon
- Japon
2
IMPMC_PHYSIX -
Physique des systèmes simples en conditions extrêmes [IMPMC]
( 1085139 )
- 4, place Jussieu - BC 115 - 75252 Paris Cedex 5
- France
3
RAL -
STFC Rutherford Appleton Laboratory
( 259993 )
- Harwell Campus, Didcot OX11 0FA
- Royaume-Uni
4
ILL -
Institut Laue-Langevin
( 2569 )
- 71 avenue des Martyrs, CS 20156, 38042 GRENOBLE Cedex 9
- France
5
CROSS -
Comprehensive Research Organization for Science and Society
( 1004074 )
- IQBRC Bldg, 162-1 Shirakata, Tokai, Naka, Ibaraki JAPAN 319-1106
- Japon
6
Japan Atomic Energy Agency
( 312495 )
- Japon
7
Ehime University [Matsuyama, Japon]
( 300923 )
- Matsuyama, Ehime Prefecture 790-8577, Japon
- Japon
8
ELSI -
Earth-Life Science Institute [Tokyo]
( 468511 )
- 2-12-1-IE-1 Ookayama, Meguro-Ku, Tokyo 152-8550
- Japon
9
Geodynamics Research Center [Ehime]
( 157349 )
- 2-5 Bunkyo Cho, Matsuyama, Ehime 7908577 Japan
- Japon
10
Tohoku University [Sendai]
( 311564 )
- 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577 Japan
- Japon
11
Tokyo University of Science [Tokyo]
( 238740 )
- 6-3-1 Niijuku Katsushika-Ku, Tokyo 125-8585 Japan
- Japon
|
Date de publication |
2022
|
Date de publication électronique |
2022-09-26
|
Page/Identifiant |
e2208717119
|
Langue du document |
Anglais
|
Nom de la revue |
|
Vulgarisation |
Non
|
Comité de lecture |
Oui
|
Audience |
Internationale
|
Volume |
119
|
Numéro |
40
|
Domaine(s) |
|
Mots-clés |
en
ice, high pressure, neutron diffraction, disordered structure
|
DOI | 10.1073/pnas.2208717119 |
Origine :
Fichiers produits par l'(les) auteur(s)
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