Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram

Weiduo Zhu, Yingying Huang, Chongqin Zhu, Hong-Hui Wu, Lu Wang, Jaeil Bai, Jinlong Yang, Joseph S. Francisco, Jijun Zhao (), Lan-Feng Yuan () and Xiao Cheng Zeng ()
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Weiduo Zhu: University of Science and Technology of China
Yingying Huang: University of Nebraska
Chongqin Zhu: University of Nebraska
Hong-Hui Wu: University of Nebraska
Lu Wang: University of Science and Technology of China
Jaeil Bai: University of Nebraska
Jinlong Yang: University of Science and Technology of China
Joseph S. Francisco: University of Nebraska
Jijun Zhao: Dalian University of Technology
Lan-Feng Yuan: University of Science and Technology of China
Xiao Cheng Zeng: University of Science and Technology of China

Nature Communications, 2019, vol. 10, issue 1, 1-7

Abstract: 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.

Date: 2019
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DOI: 10.1038/s41467-019-09950-z

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