Infrared absorption study of Fermi resonance and hydrogen-bond symmetrization of ice up to 141 GPa

Song, Mo; Yamawaki, Hisashi; Fujihisa, Hiroshi; Sakashita, Mami; Aoki, Katsutoshi

doi:10.1103/physrevb.60.12644

Cited by 76 publications

(97 citation statements)

References 25 publications

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“…3͑b͔͒. The lower value of da / dP relative to dc / dP may be related to the fact that at the transition from tetragonal ice VIII to cubic ice X at 60 GPa, 22,23 the c / a ratio reaches 2. There is a small but distinct discontinuity in c / a between 11 and 14 GPa ͓Fig.…”

Section: A X-ray Diffractionmentioning

confidence: 99%

“…These results indicated that the transition temperature decreases linearly with pressure above 15 GPa; around 62 GPa for H 2 O and 72 GPa for D 2 O, the transition temperature drops to 0 K. Upon further compression, the hydrogen bonds in ices VII and VIII become symmetric at high pressures of 60 GPa, as suggested by Kamb and Davis. 19 The symmetric transition was substantiated by IR spectroscopy at around 60 GPa 22,34 meaning that the protons are located at the hydrogen-bond midpoints at ϳ100 GPa ͑Refs. 35-37͒ to ϳ150 GPa.…”

Section: B Raman Spectroscopymentioning

confidence: 99%

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High-pressure x-ray diffraction and Raman spectroscopy of ice VIII

Yoshimura

Stewart

Somayazulu

et al. 2006

The Journal of Chemical Physics

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In situ high-pressure/low-temperature synchrotron x-ray diffraction and optical Raman spectroscopy were used to examine the structural properties, equation of state, and vibrational dynamics of ice VIII. The x-ray measurements show that the pressure-volume relations remain smooth up to 23 GPa at 80 K. Although there is no evidence for structural changes to at least 14 GPa, the unit-cell axial ratio c∕a undergoes changes at 10–14 GPa. Raman measurements carried out at 80 K show that the νTzA1g+νTx,yEg lattice modes for the Raman spectra of ice VIII in the lower-frequency regions (50–800cm−1) disappear at around 10 GPa, and then a new peak of ∼150cm−1 appears at 14 GPa. The combined data provide evidence for a transition beginning near 10 GPa. The results are consistent with recent synchrotron far-IR measurements and theoretical calculations. The decompressed phase recovered at ambient pressure transforms to low-density amorphous ice when heated to ∼125K.

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Section: A X-ray Diffractionmentioning

confidence: 99%

Section: B Raman Spectroscopymentioning

confidence: 99%

High-pressure x-ray diffraction and Raman spectroscopy of ice VIII

Yoshimura

Stewart

Somayazulu

et al. 2006

The Journal of Chemical Physics

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“…3 The experimental evidence for the pressure-induced phase transition of ice VII, preserving the bcc oxygen sublattice, was found based on indirect methods such as spectroscopic [4][5][6] and x-ray diffraction ͑XRD͒ studies, 3,7 in which the hydrogen bond symmetrization was suggested to occur at pressure ranging from 40 to 66 GPa at T = 300 K. Theoretical studies demonstrated that the hydrogen bond symmetrization in ice involves a gradual transition through intermediate phases, dynamically disordered ice VII and dynamically disordered ice X. [8][9][10] The existence of dynamically disordered ice VII at T = 300 K has also been repeatedly proposed by a number of experimental studies with infrared spectroscopy 11,12 and Raman spectroscopy 13 As mentioned above, all of those symmetrization-related phases preserve their bcc oxygen sublattice and no resolvable changes in P-V relation was observed at the transitions in numbers of XRD compression studies. 3,7,14,15 However, a recent study by Sugimura et al 16 demonstrated, from the in situ angle-dispersive XRD experiments, that ice changes its compressibility at P = 40 and 60 GPa at room temperature, which correspond to a transition of ice VII to dynamically disordered ice VII, and the subsequent transformation to dynamically disordered ice X, respectively.…”

Section: Introductionmentioning

confidence: 99%

Simultaneous high-pressure and high-temperature volume measurements of ice VII and its thermal equation of state

et al. 2010

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We conducted simultaneous high-pressure ͑P͒ and high-temperature ͑T͒ unit-cell volume ͑V͒ measurements of H 2 O ice VII in an externally heated diamond anvil cell using in situ synchrotron x-ray diffraction technique with an angle-dispersive system. Isothermal unit-cell volume of ice VII was collected at P = 33-50 GPa with T = 873 K. Nonisothermal experiments at T = 430-740 K and P = 19-37 GPa were also conducted to further constrain P-V-T properties of ice VII. Using the existing 300 K compression data for an equation of state ͑EoS͒ at the reference temperature, a thermal EoS of ice VII was constructed from the collected high-P-T data. The melting temperature of ice VII was computed up to P = 40 GPa by thermodynamic calculations with the newly constructed EoS of ice VII. The resulting melting temperatures are higher than that of previous calculations since the new EoS gives a smaller molar volume of ice VII. In contrast, the calculated melting curves are consistent with recent experimental estimates.

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“…Upon further reducing the distance between oxygens, the proton potential degenerates into a single-well potential [8], giving rise to a symmetric hydrogen bond, where the hydrogen is located midway between two neighboring O atoms. By including NQEs, the transition pressure P t is drastically reduced from about 90 GPa as classically predicted [9] to approximately 60 GPa [10][11][12][13][14][15][16], that is, the pressure for which the zero-point energy equals the barrier height [3,4]. However, the effect of a perturbation on a prototype of structural quantum effects in crystals is not a priori trivial from a fundamental point of view.…”

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confidence: 99%

Quantum versus classical protons in pure and salty ice under pressure

et al. 2016

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It is generally accepted that nuclear quantum effects (NQEs) trigger the transition to the nonmolecular form of ice under increasing pressure. This picture is challenged in salty ice, where Raman scattering measurements up to 130 GPa of molecular ice VII containing NaCl or LiCl impurities show that the transition pressure to the symmetric phase ice X is shifted up by about 30 GPa, even at small salt concentrations. We address the question of how the inclusion of salt induces the drastic reduction of NQEs by selectively including NQEs in ab initio calculations of ice in the presence of distinct ionic impurities. We quantitatively show that this is mainly a consequence of the electric field generated by the ions. We propose a simple model that is able to capture the essence of this phenomenon, generalizing this picture to other charged defects and for any concentration. This result is potentially generalizable to most "dirty" ices in which the electric field due to the doping is much more significant than local lattice distortions. DOI: 10.1103/PhysRevB.93.024104 Ice under extreme conditions is present in many planets, both within our solar system [1] and beyond [2]. These ices are usually "dirty": Planetary real ices unavoidably contain impurities such as salt. In pure ice, nuclear quantum effects (NQEs) play a crucial role by drastically decreasing the VII-X phase transition pressure [3,4]. However, recent experiments question the role of NQEs in LiCl-doped ice [5]. Whether this is specific to LiCl ice and the mechanism by which the quantum behavior of the protons can be hindered is still an issue.At high pressure, the two molecular phases of ice, proton disordered ice VII and proton ordered ice VIII [6,7], transform to ice X, the only known atomic phase of ice. Below the transition, the oxygens form a body-centered-cubic structure, and the hydrogen bonds are characterized by a prototypical double-well proton transfer potential. As the atoms get closer under the effect of increasing pressure, the intrinsic quantum nature of the protons produces more evident effects and favors the onset of quantum tunneling. Upon further reducing the distance between oxygens, the proton potential degenerates into a single-well potential [8], giving rise to a symmetric hydrogen bond, where the hydrogen is located midway between two neighboring O atoms. By including NQEs, the transition pressure P t is drastically reduced from about 90 GPa as classically predicted [9] to approximately 60 GPa [10][11][12][13][14][15][16], that is, the pressure for which the zero-point energy equals the barrier height [3,4]. However, the effect of a perturbation on a prototype of structural quantum effects in crystals is not a priori trivial from a fundamental point of view.Recent studies [5] on LiCl-water solutions at different salt to water ratios pointed out that the properties of ice change drastically when LiCl salt is homogeneously included into ice VII and that the transition pressure to the phase X strongly depends on the presence of ionic...

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Infrared absorption study of Fermi resonance and hydrogen-bond symmetrization of ice up to 141 GPa

Cited by 76 publications

References 25 publications

High-pressure x-ray diffraction and Raman spectroscopy of ice VIII

High-pressure x-ray diffraction and Raman spectroscopy of ice VIII

Simultaneous high-pressure and high-temperature volume measurements of ice VII and its thermal equation of state

Quantum versus classical protons in pure and salty ice under pressure

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