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The potential energy landscape (PEL) formalism is a valuable approach withinstatistical mechanics for describing supercooled liquids and glasses. Here weuse the PEL formalism and computer simulations to study the pressure-inducedtransformations between low-density amorphous ice (LDA) and high-densityamorphous ice (HDA) at different temperatures. We employ the ST2 water modelfor which the LDA-HDA transformations are remarkably sharp, similar to what isobserved in experiments, and reminiscent of a first-order phase transition. Ourresults are consistent with the view that LDA and HDA configurations areassociated with two distinct regions (megabasins) of the PEL that are separatedby a potential energy barrier. At higher temperature, we find that low-densityliquid (LDL) configurations are located in the same megabasin as LDA, and thathigh-density liquid (HDL) configurations are located in the same megabasin asHDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformationsoccur along paths that interconnect these two megabasins, but that the pathfollowed by the liquid is different than the path followed by the amorphoussolid. At higher pressure, we also study the liquid-to-ice-VII first-orderphase transition, and find that the behavior of the PEL properties across thistransition are qualitatively similar to the changes found during the LDA-HDAtransformation. This similarity supports the interpretation that the LDA-HDAtransformation is a first-order-like phase transition betweenout-of-equilibrium states.

Potential Energy Landscape of the Apparent First-Order Phase Transition between Low-Density and High-Density Amorphous Ice