Prediction of a new ice clathrate with record low density

A potential candidate as ice XIX in guest-free form

Yingying Huang, Chongqin Zhu, Lu Wang, Jijun Zhao, Xiao C Zeng

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Using extensive Monte Carlo packing algorithm and dispersion-corrected density functional theory optimization, we predict a new cubic crystalline phase of ice clathrate, named as s-IV, which is composed of eight large icosihexahedral cavities (12464418), eight intermediate dodecahedral cavities (6646), and sixteen small octahedral cavities (6246) per unit cell. Based on DFT calculations, we find that the s-IV ice clathrate with an extremely low mass density of 0.506 g/cm3. In the P-T phase diagram of water described by the TIP4P/2005 water model, the s-IV ice clathrate becomes a more stable ice polymorph in the negative-pressure region, e.g., below –3830 bar at 0 K, below –4882 bar at 115 K, and below –7292 bar at 200 K.

Original languageEnglish (US)
Pages (from-to)186-191
Number of pages6
JournalChemical Physics Letters
Volume671
DOIs
StatePublished - Mar 1 2017

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clathrates
Ice
ice
predictions
cavities
Water
Polymorphism
Discrete Fourier transforms
water
Phase diagrams
Density functional theory
phase diagrams
density functional theory
Crystalline materials
optimization
cells

Keywords

  • Ice clathrate
  • Low density
  • Negative pressure
  • Phase diagram

ASJC Scopus subject areas

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

Cite this

Prediction of a new ice clathrate with record low density : A potential candidate as ice XIX in guest-free form. / Huang, Yingying; Zhu, Chongqin; Wang, Lu; Zhao, Jijun; Zeng, Xiao C.

In: Chemical Physics Letters, Vol. 671, 01.03.2017, p. 186-191.

Research output: Contribution to journalArticle

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