Phase diagram of ice polymorphs under negative pressure considering the limits of mechanical stability

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Thermodynamic and mechanical stabilities of various ultralow-density ices are examined using computer simulations to construct the phase diagram of ice under negative pressure. Some ultralow-density ices, which were predicted to be thermodynamically metastable under negative pressures on the basis of the quasi-harmonic approximation, can exist only in a narrow pressure range at very low temperatures because they are mechanically fragile due to the large distortion in the hydrogen bonding network. By contrast, relatively dense ices such as ice Ih and ice XVI withstand large negative pressure. Consequently, various ices appear one after another in the phase diagram. The phase diagram of ice under negative pressure exhibits a different complexity from that of positive pressure because of the mechanical instability.

Original languageEnglish
Article number041102
JournalJournal of Chemical Physics
Volume150
Issue number4
DOIs
Publication statusPublished - Jan 28 2019

Fingerprint

Mechanical stability
Ice
Polymorphism
Phase diagrams
ice
phase diagrams
Hydrogen bonds
Thermodynamic stability
computerized simulation
harmonics
thermodynamics
Computer simulation
hydrogen
approximation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

@article{703f612c1867480dad7641319c96b362,
title = "Phase diagram of ice polymorphs under negative pressure considering the limits of mechanical stability",
abstract = "Thermodynamic and mechanical stabilities of various ultralow-density ices are examined using computer simulations to construct the phase diagram of ice under negative pressure. Some ultralow-density ices, which were predicted to be thermodynamically metastable under negative pressures on the basis of the quasi-harmonic approximation, can exist only in a narrow pressure range at very low temperatures because they are mechanically fragile due to the large distortion in the hydrogen bonding network. By contrast, relatively dense ices such as ice Ih and ice XVI withstand large negative pressure. Consequently, various ices appear one after another in the phase diagram. The phase diagram of ice under negative pressure exhibits a different complexity from that of positive pressure because of the mechanical instability.",
author = "Takahiro Matsui and Takuma Yagasaki and Masakazu Matsumoto and Hideki Tanaka",
year = "2019",
month = "1",
day = "28",
doi = "10.1063/1.5083021",
language = "English",
volume = "150",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "4",

}

TY - JOUR

T1 - Phase diagram of ice polymorphs under negative pressure considering the limits of mechanical stability

AU - Matsui, Takahiro

AU - Yagasaki, Takuma

AU - Matsumoto, Masakazu

AU - Tanaka, Hideki

PY - 2019/1/28

Y1 - 2019/1/28

N2 - Thermodynamic and mechanical stabilities of various ultralow-density ices are examined using computer simulations to construct the phase diagram of ice under negative pressure. Some ultralow-density ices, which were predicted to be thermodynamically metastable under negative pressures on the basis of the quasi-harmonic approximation, can exist only in a narrow pressure range at very low temperatures because they are mechanically fragile due to the large distortion in the hydrogen bonding network. By contrast, relatively dense ices such as ice Ih and ice XVI withstand large negative pressure. Consequently, various ices appear one after another in the phase diagram. The phase diagram of ice under negative pressure exhibits a different complexity from that of positive pressure because of the mechanical instability.

AB - Thermodynamic and mechanical stabilities of various ultralow-density ices are examined using computer simulations to construct the phase diagram of ice under negative pressure. Some ultralow-density ices, which were predicted to be thermodynamically metastable under negative pressures on the basis of the quasi-harmonic approximation, can exist only in a narrow pressure range at very low temperatures because they are mechanically fragile due to the large distortion in the hydrogen bonding network. By contrast, relatively dense ices such as ice Ih and ice XVI withstand large negative pressure. Consequently, various ices appear one after another in the phase diagram. The phase diagram of ice under negative pressure exhibits a different complexity from that of positive pressure because of the mechanical instability.

UR - http://www.scopus.com/inward/record.url?scp=85060539381&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85060539381&partnerID=8YFLogxK

U2 - 10.1063/1.5083021

DO - 10.1063/1.5083021

M3 - Article

C2 - 30709248

AN - SCOPUS:85060539381

VL - 150

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

M1 - 041102

ER -