In:
Nature Communications, Springer Science and Business Media LLC, Vol. 10, No. 1 ( 2019-04-26)
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.
Type of Medium:
Online Resource
ISSN:
2041-1723
DOI:
10.1038/s41467-019-09950-z
Language:
English
Publisher:
Springer Science and Business Media LLC
Publication Date:
2019
detail.hit.zdb_id:
2553671-0
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