TY - JOUR

T1 - In Situ Raman Study of Liquid Water at High Pressure

AU - Romanenko, Alexandr V.

AU - Rashchenko, Sergey V.

AU - Goryainov, Sergey V.

AU - Likhacheva, Anna Yu

AU - Korsakov, Andrey V.

PY - 2018/6/1

Y1 - 2018/6/1

N2 - A pressure shift of Raman band of liquid water (H2O) may be an important tool for measuring residual pressures in mineral inclusions, in situ barometry in high-pressure cells, and as an indicator of pressure-induced structural transitions in H2O. However, there was no consensus as to how the broad and asymmetric water Raman band should be quantitatively described, which has led to fundamental inconsistencies between reported data. In order to overcome this issue, we measured Raman spectra of H2O in situ up to 1.2 GPa using a diamond anvil cell, and use them to test different approaches proposed for the description of the water Raman band. We found that the most physically meaningful description of water Raman band is the decomposition into a linear background and three Gaussian components, associated with differently H-bonded H2O molecules. Two of these components demonstrate a pronounced anomaly in pressure shift near 0.4 GPa, supporting ideas of structural transition in H2O at this pressure. The most convenient approach for pressure calibration is the use of “a linear background + one Gaussian” decomposition (the pressure can be measured using the formula P (GPa) = −0.0317(3)·ΔνG (cm−1), where ΔνG represents the difference between the position of water Raman band, fitted as a single Gaussian, in measured spectrum and spectrum at ambient pressure).

AB - A pressure shift of Raman band of liquid water (H2O) may be an important tool for measuring residual pressures in mineral inclusions, in situ barometry in high-pressure cells, and as an indicator of pressure-induced structural transitions in H2O. However, there was no consensus as to how the broad and asymmetric water Raman band should be quantitatively described, which has led to fundamental inconsistencies between reported data. In order to overcome this issue, we measured Raman spectra of H2O in situ up to 1.2 GPa using a diamond anvil cell, and use them to test different approaches proposed for the description of the water Raman band. We found that the most physically meaningful description of water Raman band is the decomposition into a linear background and three Gaussian components, associated with differently H-bonded H2O molecules. Two of these components demonstrate a pronounced anomaly in pressure shift near 0.4 GPa, supporting ideas of structural transition in H2O at this pressure. The most convenient approach for pressure calibration is the use of “a linear background + one Gaussian” decomposition (the pressure can be measured using the formula P (GPa) = −0.0317(3)·ΔνG (cm−1), where ΔνG represents the difference between the position of water Raman band, fitted as a single Gaussian, in measured spectrum and spectrum at ambient pressure).

KW - diamond anvil cell

KW - HO

KW - high pressure

KW - liquid water structure

KW - Raman spectroscopy

KW - Water

KW - H2O

KW - KBAR

KW - FLUID INCLUSIONS

KW - INTERNAL-PRESSURE

KW - SPECTRA

KW - CELL

KW - BANDS

UR - http://www.scopus.com/inward/record.url?scp=85044042830&partnerID=8YFLogxK

U2 - 10.1177/0003702817752487

DO - 10.1177/0003702817752487

M3 - Article

C2 - 29258321

AN - SCOPUS:85044042830

VL - 72

SP - 847

EP - 852

JO - Applied Spectroscopy

JF - Applied Spectroscopy

SN - 0003-7028

IS - 6

ER -