Journal
CHEMICAL PHYSICS LETTERS
Volume 671, Issue -, Pages 186-191Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2017.01.035
Keywords
Ice clathrate; Negative pressure; Phase diagram; Low density
Funding
- National Natural Science Foundation of China [11574040, 11674046, 11574282]
- USTC
- State Key RD Fund of China [2016YFA0200604]
- Supercomputing Center of Dalian University of Technology
- UNL Holland Computing Center
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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 (12(4)6(4)4(18)), eight intermediate dodecahedral cavities (6(6)4(6)), and sixteen small octahedral cavities (6(2)4(6)) 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. (c) 2017 Elsevier B.V. All rights reserved.
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