Abstract

Water can freeze into diverse ice polymorphs depending on the external conditions such as temperature (T) and pressure (P). Herein, molecular dynamics simulations show evidence of a high-density orthorhombic phase, termed ice χ, forming spontaneously from liquid water at room temperature under high-pressure and high external electric field. Using free-energy computations based on the Einstein molecule approach, we show that ice χ is an additional phase introduced to the state-of-the-art TP phase diagram. The χ phase is the most stable structure in the high-pressure/low-temperature region, located between ice II and ice VI, and next to ice V exhibiting two triple points at 6.06 kbar/131.23 K and 9.45 kbar/144.24 K, respectively. A possible explanation for the missing ice phase in the TP phase diagram is that ice χ is a rare polarized ferroelectric phase, whose nucleation/growth occurs only under very high electric fields.

Water can crystallize in different ice polymorphs according to temperature and pressure conditions. Here the authors predict by molecular dynamics simulations a new ice phase spontaneously forming at room temperature under high pressure and high electric field.

Details

Title
Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram
Author
Zhu Weiduo 1 ; Huang, Yingying 2 ; Zhu Chongqin 3 ; Hong-Hui, Wu 3   VIAFID ORCID Logo  ; Wang, Lu 4 ; Bai Jaeil 3 ; Yang, Jinlong 4   VIAFID ORCID Logo  ; Francisco, Joseph S 3 ; Zhao, Jijun 5 ; Lan-Feng, Yuan 4 ; Zeng Xiao Cheng 6   VIAFID ORCID Logo 

 University of Science and Technology of China, Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, Hefei, China (GRID:grid.59053.3a) (ISNI:0000000121679639); University of Nebraska, Department of Chemistry, Lincoln, USA (GRID:grid.24434.35) (ISNI:0000 0004 1937 0060) 
 University of Nebraska, Department of Chemistry, Lincoln, USA (GRID:grid.24434.35) (ISNI:0000 0004 1937 0060); Dalian University of Technology, Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian, China (GRID:grid.30055.33) (ISNI:0000 0000 9247 7930); Shanghai Advanced Research Institute, Chinese Academy of Sciences, Shanghai, China (GRID:grid.458506.a) (ISNI:0000 0004 0497 0637) 
 University of Nebraska, Department of Chemistry, Lincoln, USA (GRID:grid.24434.35) (ISNI:0000 0004 1937 0060) 
 University of Science and Technology of China, Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, Hefei, China (GRID:grid.59053.3a) (ISNI:0000000121679639) 
 Dalian University of Technology, Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Ministry of Education, Dalian, China (GRID:grid.30055.33) (ISNI:0000 0000 9247 7930) 
 University of Science and Technology of China, Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, Hefei, China (GRID:grid.59053.3a) (ISNI:0000000121679639); University of Nebraska, Department of Chemistry, Lincoln, USA (GRID:grid.24434.35) (ISNI:0000 0004 1937 0060); University of Nebraska, Department of Chemical & Biomolecular Engineering and Department of Mechanical and Materials Engineering, Lincoln, USA (GRID:grid.24434.35) (ISNI:0000 0004 1937 0060) 
Publication year
2019
Publication date
2019
Publisher
Nature Publishing Group
e-ISSN
20411723
Source type
Scholarly Journal
Language of publication
English
ProQuest document ID
2215529703
Copyright
© The Author(s) 2019. This work is published under http://creativecommons.org/licenses/by/4.0/ (the “License”). Notwithstanding the ProQuest Terms and Conditions, you may use this content in accordance with the terms of the License.