Medium-density amorphous ice

Rosu-Finsen, Alexander; Davies, Michael B.; Amon, Alfred; Wu, Han; Sella, Andrea; Michaelides, Angelos; Salzmann, Christoph G.

doi:10.1126/science.abq2105

Cited by 51 publications

(33 citation statements)

References 61 publications

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“…Moreover, even liquid water is ice-like when nano-con ned or at the interface with solids 6 , which renders the physics of ice also relevant to life science and electrochemistry 7,8 . Despite the ongoing interest and large body of knowledge on ice 3 , new phases 9,10 and anomalous properties 11 continue to be discovered, suggesting our understanding of this ubiquitous material is far from complete.…”

Section: Main Textmentioning

confidence: 99%

Flexoelectricity and surface ferroelectricity in natural ice

Wen

Shen

et al. 2023

Preprint

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The phase diagram of ice is complex and contains many phases, but the most common (frozen water at ambient pressure, also known as 1h ice) is a non-polar material despite individual water molecules being polar themselves1,2. Consequently, ice is not piezoelectric and does not generate electricity under pressure3. On the other hand, flexoelectricity (coupling between polarization and strain gradient) is allowed by symmetry in all materials4,5, and therefore ice may polarize under bending. Here we report the measurement of the flexoelectricity of ice and calculate its repercussions for ice-electrification processes occurring in nature. In addition, the sensitivity of flexoelectricity to surface boundary conditions has revealed the existence of a ferroelectric phase transition around 163 K in the surface “skin layer” of bulk natural ice.

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Section: Main Textmentioning

confidence: 99%

Flexoelectricity and surface ferroelectricity in natural ice

Wen

Shen

et al. 2023

Preprint

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“…That is, ice water contracts upon melting, exhibiting a negative change in volume (Δ V < 0). This is just one of many anomalous properties of water that are attributed to its network of hydrogen bonds, which includes a recently detected new amorphous phase. However, whereas some of water’s other anomalies can be found , in other substances, this volume change property appears unique to water.…”

Section: Introductionmentioning

confidence: 99%

Solid–Fluid Equilibria of Atoms with Soft Repulsive and Short-Range Cohesive Interactions

Travis,

Sadus

2024

J. Phys. Chem. B

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We report molecular simulations using a relatively soft interatomic potential to determine the nature of melting under extreme conditions. At temperatures and pressures above the triple point of normal materials, the density range of two-phase solid and fluid equilibria is bounded by freezing and melting curves. We address the unresolved issue of the termination of these boundaries, i.e., whether the melting curve of a solid terminates in a critical point, exhibits a maximum, goes to an asymptotic limit, or continues indefinitely. Significantly, we observe a negative change in volume upon melting at high pressures, which is normally observed only for water. We provide unequivocal evidence that the densities of the meeting and freezing lines can merge at a melting temperature maximum point. This could be a general feature of "soft" atomic fluids at extreme pressures.

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“…Curiously, water is also one of the most complex substances known. For example, there are more than 20 forms of ice − and two different liquid states of water at low temperatures. , In the out-of-equilibrium glassy state, water exhibits polyamorphism; the two most common forms of glassy water being low-density and high-density amorphous ice (LDA and HDA, respectively). − Interestingly, the most common form of water in the universe is LDA (more specifically, amorphous solid water, ASW). − In the laboratory, LDA can be prepared at P = 0.1 MPa and approximately T < 130 K by different routes, including hyperquenching the liquid , and by vapor deposition on a cold substrate …”

Section: Introductionmentioning

confidence: 99%

The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice

2023

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We study the nuclear quantum effects (NQE) on the thermodynamic properties of low-density amorphous ice (LDA) and hexagonal ice (I h ) at P = 0.1 MPa and T ≥ 25 K. Our results are based on path-integral molecular dynamics (PIMD) and classical MD simulations of H 2 O and D 2 O using the q-TIP4P/F water model. We show that the inclusion of NQE is necessary to reproduce the experimental properties of LDA and ice I h . While MD simulations (no NQE) predict that the density ρ(T) of LDA and ice I h increases monotonically upon cooling, PIMD simulations indicate the presence of a density maximum in LDA and ice I h . MD and PIMD simulations also predict a qualitatively different Tdependence for the thermal expansion coefficient α P (T) and bulk modulus B(T) of both LDA and ice I h . Remarkably, the ρ(T), α P (T), and B(T) of LDA are practically identical to those of ice I h . The origin of the observed NQE is due to the delocalization of the H atoms, which is identical in LDA and ice I h . H atoms delocalize considerably (over a distance ≈ 20−25% of the OH covalent-bond length) and anisotropically (preferentially perpendicular to the OH covalent bond), leading to less linear hydrogen bonds HB (larger HOO angles and longer OO separations) than observed in classical MD simulations.

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Medium-density amorphous ice

Cited by 51 publications

References 61 publications

Flexoelectricity and surface ferroelectricity in natural ice

Flexoelectricity and surface ferroelectricity in natural ice

Solid–Fluid Equilibria of Atoms with Soft Repulsive and Short-Range Cohesive Interactions

The Importance of Nuclear Quantum Effects on the Thermodynamic and Structural Properties of Low-Density Amorphous Ice: A Comparison with Hexagonal Ice

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