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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 T–P 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 T–P 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.
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1 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)
2 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)
3 University of Nebraska, Department of Chemistry, Lincoln, USA (GRID:grid.24434.35) (ISNI:0000 0004 1937 0060)
4 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)
5 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)
6 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)