Pressure-driven symmetry transitions in dense H2O ice

Grande, Zachary M.; Pham, C. Huy; Smith, Dean; Boisvert, John H.; Huang, Chenliang; Smith, Jesse S.; Goldman, Nir; Belof, Jonathan L.; Tschauner, Oliver; Steffen, Jason H.; Salamat, Ashkan

doi:10.1103/physrevb.105.104109

Title: Pressure-driven symmetry transitions in dense H₂O ice

Journal Article · Thu Mar 17 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.104109· OSTI ID:1989084

Grande, Zachary M. ^[1]; Pham, C. Huy ^[2];

^[3]; Boisvert, John H. ^[1]; Huang, Chenliang ^[4]; Smith, Jesse S. ^[5]; Goldman, Nir ^[2]; Belof, Jonathan L. ^[2]; Tschauner, Oliver ^[1];

^[1];

^[1]

Univ. of Nevada, Las Vegas, NV (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Univ. of Nevada, Las Vegas, NV (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Univ. of Nevada, Las Vegas, NV (United States); Univ. of Arizona, Tucson, AZ (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)

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-VII_t 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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); National Aeronautics and Space Administration (NASA)

Grant/Contract Number:: AC52-07NA27344; NA0001982; FG02-99ER45775; NA0001974; NSF-EAR 1838330; NNX16AK32G; NNX16AK08G

OSTI ID:: 1989084

Report Number(s):: LLNL-JRNL-843089; 1065665; TRN: US2404275

Journal Information:: Physical Review. B, Vol. 105, Issue 10; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Pressure-driven symmetry transitions in dense H₂O ice