TY - JOUR
T1 - Room temperature electrofreezing of water yields a missing dense ice phase in the phase diagram
AU - Zhu, Weiduo
AU - Huang, Yingying
AU - Zhu, Chongqin
AU - Wu, Hong Hui
AU - Wang, Lu
AU - Bai, Jaeil
AU - Yang, Jinlong
AU - Francisco, Joseph S.
AU - Zhao, Jijun
AU - Yuan, Lan Feng
AU - Zeng, Xiao Cheng
N1 - Funding Information:
We gratefully acknowledge the financial support from the US National Science Foundation (CHE-1665325), UNL Nebraska Center for Energy Sciences Research, CNPC and CAS (2015A-4812), the National Natural Science Foundation of China (11574282), CAS Strategic Priority Research Program (XDB10030402), and the National Key Research & Development Program of China (Grant No. 2016YFA0200604). The computational work was performed at the University of Nebraska Holland Computing Center.
Publisher Copyright:
© 2019, The Author(s).
PY - 2019/12/1
Y1 - 2019/12/1
N2 - 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.
AB - 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.
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U2 - 10.1038/s41467-019-09950-z
DO - 10.1038/s41467-019-09950-z
M3 - Article
C2 - 31028288
AN - SCOPUS:85064947267
SN - 2041-1723
VL - 10
JO - Nature Communications
JF - Nature Communications
IS - 1
M1 - 1925
ER -