Structure of high-pressure supercooled and glassy water

Abstract

We numerically investigate the metastable equilibrium structure of deep supercooled and glassy water under pressure, covering the range of densities corresponding to the experimentally produced high-density and very-high-density amorphous phases. At $T=188$ K, a continuous increase in density is observed on varying pressure from $2.5$ to $13$ kbar, with no signs of first-order transitions. Exploiting a recently proposed approach to the analysis of the radial distribution function -- based on topological properties of the hydrogen-bond network -- we are able to identify well-defined local geometries that involve pair of molecules separated by multiple hydrogen bonds, specific of the high and very high density structures.

arXiv commentMain text: 5 pages, 6 figures. Supplemental material: 19 pages, 18 figures. Accepted for publication in Physical Review Letters

References in corpus (9)

• Reversible structural transformations in supercooled water from 135 to 245 K
• Evolution of the structure of amorphous ice - from low-density amorphous (LDA) through high-density amorphous (HDA) to very high-density amorphous (VHDA) ice
• Relation between the High Density Phase and the Very-High Density Phase of Amorphous Solid Water
• Phase Diagram of Amorphous Solid Water: Low-Density, High-Density, and Very-High-Density Amorphous Ices
• Crucial role of fragmented and isolated defects in persistent relaxation of deeply supercooled water
• Structural and topological changes across the liquid-liquid transition in water
• Glass Polymorphism in TIP4P/2005 Water: A Description Based on the Potential Energy Landscape Formalism
• Path-integral simulation of ice Ih: The effect of pressure
• High-density amorphous ice: A path-integral simulation