Variation of interatomic distances in ice VIII to 10 GPa

Besson, Jean; Pruzan, Ph.; Klotz, Stefan; Hamel, G.; Silvi, Bernard; Nelmes, R. J.; Loveday, J. S.; Wilson, R. M.; Hull, S.

doi:10.1103/physrevb.49.12540

Cited by 122 publications

(90 citation statements)

References 42 publications

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“…In particular, Nelmes et al [2] measured O-H distances in ice VIII up to10 GPa and found that its rate of increase with pressure was 4 (4) * 10 -4 Å /GPa. This result was confirmed by ab initio Hartee Fock calculations done by Besson et al [3] and Ojamae et el [4]. The former gave the value 4 (4) * 10 -4 Å /GPa while Ojamae at el put this value at 1.4 * 10 -4 Å /GPa.…”

supporting

confidence: 74%

On some hydrogen bond correlations at high pressures

Sikka

2007

High Pressure Research

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In situ high pressure neutron diffraction measured lengths of O . H and H …O pairs in hydrogen bonds in substances are shown to follow the correlation between them established from 0.1 MPa data on different chemical compounds.In particular, the conclusion by Nelmes et al that their high pressure data on ice VIII differ from it is not supported. For compounds in which the O . H stretching frequencies red shift under pressure, it is shown that wherever structural data is available, they follow the stretching frequency versus H . O (or O …O) distance correlation. For compounds displaying blue shifts with pressure an analogy appears to exist with 'improper' hydrogen bonds.It is well known that at normal pressure, neutron diffraction and spectroscopic data on different chemical substances for X-H ---A hydrogen bonds show two major correlations with decreasing H---A or X---A distances: (i) a 1 lengthening of the covalent X-H bond and (ii) a decrease in the frequency (υ X-H

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supporting

confidence: 74%

On some hydrogen bond correlations at high pressures

Sikka

2007

High Pressure Research

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“…Besson et al 18 Hartree-Fock calculation. We plotted all the Besson et al data for comparison in the Figs.…”

Section: Discussionmentioning

confidence: 99%

“…Table II compares the best-fit parameters, zero-pressure isothermal bulk modulus K 0 , its pressure derivative K 0 Ј, and also the zero-pressure molar volume for most ice polymorphs 18,24,[28][29][30][31] though the theoretical analyses of the experimental methods and data are not the same throughout.…”

Section: A X-ray Diffractionmentioning

confidence: 99%

“…The lattice parameters for the tetragonal cell are a = 4.4493 Å, and c = 6.413 Å at 2.6 GPa and 295 K, 18 containing eight water molecules per unit cell. We found good agreement with the reported results, 17,19,20 with six-characteristic diffraction peaks below 20°at 2.8 GPa: ͑112͒, ͑200͒, ͑004͒, ͑220͒, ͑204͒, and ͑312͒.…”

Section: A X-ray Diffractionmentioning

confidence: 99%

“…18͒ ͑300 K͒ as well as the earlier 300 and 100 K Birch-Murnaghan ͑BM͒ EOS fits are also shown. 18 We note that the P-V curve of Besson et al was calculated from the in situ x-ray measurements of ice VII from Ref. 24, because no independent pressure calibrant was used.…”

Section: A X-ray Diffractionmentioning

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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Statistical Mechanical Approach to the Thermodynamic Stability of Clathrate Hydrates

Tanaka

Matsumoto

2013

Liquid Polymorphism

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Variation of interatomic distances in ice VIII to 10 GPa

Cited by 122 publications

References 42 publications

On some hydrogen bond correlations at high pressures

On some hydrogen bond correlations at high pressures

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

Statistical Mechanical Approach to the Thermodynamic Stability of Clathrate Hydrates

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