Raman study of phase transition and hydrogen bond symmetrization in solid DCl at high pressure

Katoh, Eriko; Yamawaki, Hisashi; Fujihisa, Hiroshi; Sakashita, Mami; Aoki, Katsutoshi

doi:10.1103/physrevb.61.119

Cited by 27 publications

(31 citation statements)

References 21 publications

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“…The F-H stretch showed red-shifting and eventual disappearance as a function of pressure, concomitant with blue-shifting and broadening of the librational modes. These features were attributed to the symmetrization of the hydrogen bond, as observed in other hydrides at high pressure, including DCl [10], HBr [11] and H 2 O [6]. This observation suggests the existence of a superionic phase of HF at previously uninvestigated pressures and temperatures.…”

Section: Introductionmentioning

confidence: 50%

“…In addition, the H-F stretch peak is red-shifted and significantly decreased in intensity, a feature also found in the high pressure Raman studies [9]. As stated above, these two symmetric H-bond features have been observed in low temperature, high pressure experiments on various hydrogen bonded systems [9,10,11,6]. The F-H radial distribution functions (RDF) for the "B" simulations are shown in Figure 8.…”

Section: Simulations Of Hfmentioning

confidence: 65%

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Chemistry of H2O and HF under Extreme Conditions

Fried¹,

Goldman²,

Kuo³

et al. 2006

AIP Conference Proceedings

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Abstract. The predicted high pressure superionic phases of water and HF are investigated via ab initio molecular dynamics. These phases could potentially be achieved through either static compression with heating or through shock compression. We study water at densities of 2.0-3.0 g/cc (34 -115 GPa) along the 2000K isotherm. We find that extremely rapid (superionic) diffusion of protons occurs in a fluid phase at pressures between 34 and 58 GPa. A transition to a stable body-centered cubic (bcc) O lattice with superionic proton conductivity is observed between 70 and 75 GPa, a much higher pressure than suggested in prior work. We find that all molecular species at pressures greater than 75 GPa are too short lived to be classified as bound states. Up to 95 GPa, we find a solid superionic phase characterized by covalent O-H bonding. Above 95 GPa, a transient network phase is found characterized by symmetric O-H hydrogen bonding with nearly 50% covalent character. Ab initio molecular dynamics simulations of HF were conducted at densities of 1.8 -4.0 g/cc along the 900 K isotherm. According to our simulations, a unique form of (symmetric) hydrogen bonding could play a significant role in superionic conduction. Our work shows that superionic phases could be more prevalent in hydrogen bonded systems than previously thought, such as HCl and HBr.

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Section: Introductionmentioning

confidence: 50%

Section: Simulations Of Hfmentioning

confidence: 65%

Chemistry of H2O and HF under Extreme Conditions

Fried¹,

Goldman²,

Kuo³

et al. 2006

AIP Conference Proceedings

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show abstract

“…This represents an entirely novel approach for creating a simple physical description of superionic solids. Symmetric hydrogen bonding has been observed in other hydrides, including HF [17,18], DCl [19], and HBr. [20] …”

Section: Introductionmentioning

confidence: 99%

New phases of hydrogen-bonded systems at extreme conditions

2007

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We study the behavior of hydrogen-bonded systems under high-pressure and temperature. First principle calculations of formic acid under isotropic pressure up to 70 GPa reveal the existence of a polymerization phase at around 20 GPa, in support of recent IR, Raman, and XRD experiments. In this phase, covalent bonding develops between molecules of the same chain through symmetrization of hydrogen bonds. We also performed molecular dynamics simulations of water at pressures up to 115 GPa and 2000 K. Along this isotherm, we are able to define three different phases. We observe a molecular fluid phase with superionic diffusion of the hydrogens for pressure 34 GPa to 58 GPa. We report a transformation to a phase dominated by transient networks of symmetric O-H hydrogen bonds at 95 -115 GPa. As in formic acid, the network can be attributed to the symmetrization of the hydrogen bond, similar to the ice VII to ice X transition.

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“…A number of investigations on the structural behaviors of hydrogen-bonded molecular crystals under high pressure have been reported. [11][12][13][14][15][16][17][18][19][20] For example, urea experienced four structural changes at 0.48, 0.6, 2.8, and 7.2 GPa, respectively. [17][18] During the phase transitions, large variations were observed in hydrogen bonds, including breakage, formation, and distortion.…”

Section: Introductionmentioning

confidence: 99%

High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction

Kang

Wang

et al. 2016

J. Phys. Chem. C

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The structural stability of benzoic acid (C 6 H 5 COOH, BA), a hydrogen-bonded molecular crystal, has been investigated by Raman spectroscopy and angle-dispersive X-ray diffraction (ADXRD) up to ~ 18 GPa at room temperature. Under ambient conditions, benzoic acid molecules are arranged in two set of parallel planes and held together by hydrogen bonding and van der Waals interactions. Small changes (e.g., emergence of new peaks, splitting of original peaks) can be observed in the Raman spectra at high pressures. However, no obvious changes can be observed in the X-ray diffraction measurements, which rules out any symmetry/structure changes within this pressure range. The pressure dependence of lattice parameters are presented, which show monotonously decrease without any anomalies. The experimental isothermal pressure-volume data are well fitted by the third-order Birch-Murnaghan equation of state, yielding bulk modulus 0 B = 41.7(6) GPa and a first pressure derivative ' 0 B = 4.5(4). Axial compressibility shows obvious anisotropy, the a-axis is more compressible than b-axis and c-axis. Moreover, the near symmetrization limit of hydrogen bonds at high pressures is proposed from the first-principles calculations.Based on the Raman, XRD, and the first-principles calculations analysis, we propose that the high pressure structural stability of benzoic acid is associated with the special hydrogen-bonded dimer structure.

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Raman study of phase transition and hydrogen bond symmetrization in solid DCl at high pressure

Cited by 27 publications

References 21 publications

Chemistry of H2O and HF under Extreme Conditions

Chemistry of H2O and HF under Extreme Conditions

New phases of hydrogen-bonded systems at extreme conditions

High Pressure Structural Investigation of Benzoic Acid: Raman Spectroscopy and X-ray Diffraction

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