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, Xiao C Zeng

Research output: Contribution to journalArticle

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.

Original languageEnglish (US)
Article number1925
JournalNature communications
Volume10
Issue number1
DOIs
StatePublished - Dec 1 2019

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Ice
Phase diagrams
ice
phase diagrams
Temperature
Water
room temperature
water
Pressure
Electric fields
electric fields
Molecular Dynamics Simulation
Polymorphism
Free energy
Ferroelectric materials
Molecular dynamics
Nucleation
free energy
nucleation
molecular dynamics

ASJC Scopus subject areas

  • Chemistry(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Physics and Astronomy(all)

Cite this

Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram. / Zhu, Weiduo; Huang, Yingying; Zhu, Chongqin; Wu, Hong Hui; Wang, Lu; Bai, Jaeil; Yang, Jinlong; Francisco, Joseph S.; Zhao, Jijun; Yuan, Lan Feng; Zeng, Xiao C.

In: Nature communications, Vol. 10, No. 1, 1925, 01.12.2019.

Research output: Contribution to journalArticle

Zhu, W, Huang, Y, Zhu, C, Wu, HH, Wang, L, Bai, J, Yang, J, Francisco, JS, Zhao, J, Yuan, LF & Zeng, XC 2019, 'Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram', Nature communications, vol. 10, no. 1, 1925. https://doi.org/10.1038/s41467-019-09950-z
Zhu, Weiduo ; Huang, Yingying ; Zhu, Chongqin ; Wu, Hong Hui ; Wang, Lu ; Bai, Jaeil ; Yang, Jinlong ; Francisco, Joseph S. ; Zhao, Jijun ; Yuan, Lan Feng ; Zeng, Xiao C. / Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram. In: Nature communications. 2019 ; Vol. 10, No. 1.
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AU - Francisco, Joseph S.

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