Metastability of Liquid Water Freezing into Ice VII under Dynamic Compression

Marshall, M. C.; Millot, Marius; Fratanduono, D. E.; Sterbentz, Dane M.; Myint, Philip C.; Belof, Jonathan L.; Kim, Y.-J.; Coppari, F.; Ali, Suzanne; Eggert, J. H.; Smith, R. F.; McNaney, J. M.

doi:10.1103/physrevlett.127.135701

Cited by 8 publications

(22 citation statements)

References 58 publications

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“…Thus, faster compression rates test the behavior of σ at higher pressure states. Panels a−c of Figure 6 show results from Marshall et al, 7 who use a laser-drive mechanism to very rapidly compress the water sample. The compression rate in these laser-drive experiments is approximately an order of magnitude faster than the compression rate of the Dolan et al 3 correspond to a transition pressure as high as around 8 GPa, which is higher than the 6−7 GPa transition pressure attained in the other studies.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…For the Marshall et al experiment in Figure 6c, an unintentional preheating of approximately 5−7 K occurred. 7 Therefore, we adopt an initial temperature of T 0 = 296.5 K in our simulation of this experiment. The results in Figures 4−6 appear to indicate overall that our model for σ can accurately simulate the timing of the phase transition across a wide range of initial temperatures, compression mechanisms, and compression rates.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Let us now explain our fitting procedure specifically for the case of water. Nearly all of the ramp-compression experiments on water have been initiated from room temperature, 3,6,7 although Nissen and Dolan 6 have recently presented three shots conducted at an elevated initial temperature T 0 of 317 K. Since T 0 sets the particular quasiisentropic path that is subsequently followed, we have data on essentially two sets of such paths, one where T 0 is at room temperature and another at T 0 = 317 K. We have empirically determined that ξ can successfully fit that data if we assume that it is linearly proportional to the entropy of fusion…”

Section: Overview Of Our Model For the Interfacial Free Energymentioning

confidence: 99%

“…These factors include the strength of the interactions between atoms or molecules and interfacial entropy differences between the two phases that influence the configuration of atoms or molecules at the interface. In this work, we develop a solid–liquid interfacial free-energy model for high-pressure conditions, such as those encountered in dynamic-compression experiments that use shock and ramp waves to rapidly compress a liquid sample to high pressures that lie deep within the stability field of solid. − The compression transiently leads to a metastable liquid that is undercooled far below the melt temperature before it eventually solidifies, allowing one to probe phase transition kinetics at extreme pressures. These highly non-equilibrium conditions present additional challenges for characterizing the solid–liquid interface and developing a model for computing the interfacial free energy.…”

Section: Introductionmentioning

confidence: 99%

“…This section also shows how we fit the single adjustable parameter in our model to reproduce the observed solidification kinetics in a small subset of dynamic-compression experiments. The Results and Discussion section then tests the efficacy of our new model by simulating a larger suite of dynamic-compression experiments involving both shock- and ramp-wave compression of water. − We simulate these experiments using a hydrodynamics code coupled to a kinetics code that uses our interfacial free-energy model. Experiments have revealed that the phase transition kinetics can be sensitive to the initial temperature, ,, and the last section of the Supporting Information explores this sensitivity with our simulations.…”

Section: Introductionmentioning

confidence: 99%

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Model for the Solid–Liquid Interfacial Free Energy at High Pressures

et al. 2022

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The free energy involved in the formation of an interface between two phases (e.g., a solid−liquid interface) is referred to as the interfacial free energy. For the case of solidification, the interfacial free energy dictates the height of the energy barrier required to nucleate stable clusters of the newly forming solid phase and is essential for producing an accurate solidification kinetics model using classical nucleation theory (CNT)-based methods. While various methods have been proposed for modeling the interfacial free energy for solid−liquid interfaces in prior literature, many of these formulations involve making restrictive assumptions or approximations, such as the system being at or near equilibrium (i.e., the system temperature is approximately equal to the melt temperature) or that the system is at pressures close to atmospheric. However, these approximations and assumptions may break down in highly non-equilibrium situations, such as in dynamic-compression experiments where metastable liquids that are undercooled by hundreds of kelvin or overpressurized by several gigapascals or more are formed before eventually solidifying. We derive a solid−liquid interfacial free-energy model for such high-pressure conditions by considering the enthalpies of interactions between pairs of atoms or molecules. We also consider the contribution of interface roughness (disordering) by incorporating a multilayer interface model known as the Temkin n-layer model. Our formulation is applicable to a diverse variety of materials, and we demonstrate it by developing models specifically for two different materials: water and gallium. We apply our interfacial free-energy formulation to CNT-based kinetics simulations of several suites of dynamic-compression experiments that cause liquid water to solidify to the high-pressure solid polymorph ice VII and have found good agreement to the observed kinetics with only minor empirical fitting.

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Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%