Glass Polymorphism in TIP4P/2005 Water: A Description Based on the Potential Energy Landscape Formalism
arXiv:1904.08256 · doi:10.1063/1.5100346
Abstract
The potential energy landscape (PEL) formalism is a statistical mechanical approach to describe supercooled liquids and glasses. Here we use the PEL formalism to study the pressure-induced transformations between low-density amorphous ice (LDA) and high-density amorphous ice (HDA) using computer simulations of the TIP4P/2005 molecular model of water. We find that the properties of the PEL sampled by the system during the LDA-HDA transformation exhibit anomalous behavior. In particular, at conditions where the change in density during the LDA-HDA transformation is approximately discontinuous, reminiscent of a first-order phase transition, we find that (i) the inherent structure (IS) energy, , is a concave function of the volume, and (ii) the IS pressure, , exhibits a van der Waals-like loop. In addition, the curvature of the PEL at the IS is anomalous, a non-monotonic function of . In agreement with previous studies, our work suggests that conditions (i) and (ii) are necessary (but not sufficient) signatures of the PEL for the LDA-HDA transformation to be reminiscent of a first-order phase transition. We also find that one can identify two different regions of the PEL, one associated to LDA and another to HDA. Our computer simulations are performed using a wide range of compression/decompression and cooling rates. In particular, our slowest cooling rate (0.01 K/ns) is within the experimental rates employed in hyperquenching experiments to produce LDA. Interestingly, the LDA-HDA transformation pressure that we obtain at K and at different rates extrapolates remarkably well to the corresponding experimental pressure.
arXiv commentManuscript and Supplementary Material
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