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Pressure-driven symmetry transitions in dense H2O ice

Journal Article · · Physical Review. B
 [1];  [2];  [3];  [1];  [4];  [5];  [2];  [2];  [1];  [1];  [1]
  1. Univ. of Nevada, Las Vegas, NV (United States)
  2. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
  3. Univ. of Nevada, Las Vegas, NV (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
  4. Univ. of Nevada, Las Vegas, NV (United States); Univ. of Arizona, Tucson, AZ (United States)
  5. Argonne National Laboratory (ANL), Argonne, IL (United States)
+ Show Author Affiliations
X-ray diffraction and Raman spectroscopy of H2O (ice) structures are measured under static compression in combination with grain normalizing heat treatment via direct laser heating. Here, we report the transition from cubic ice-VII to a structure of tetragonal symmetry, ice-VIIt at 5.1 ± 0.5 GPa. This is succeeded by the H-bond symmetrization transition occurring at a pressure of 30.9 ± 3 GPa. Both experimental observations are supported by simulated Raman spectra from density-functional theory quantum calculations. The transition to H-bond symmetrization is evidenced by the reversible emergence of its characteristic Raman mode and a 2.5-fold increase in bulk modulus, implying a significant increase in bonding strength.
Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
National Aeronautics and Space Administration (NASA); National Science Foundation (NSF); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC52-07NA27344; FG02-99ER45775; NA0001974; NA0001982
OSTI ID:
1989084
Report Number(s):
LLNL-JRNL-843089; 1065665
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 10 Vol. 105; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

58 GEOSCIENCES
Earth's interior
crystal structures
ice
laser techniques
molecular solids
phase transitions
pressure techniques
structural properties
x-ray diffraction