Pressure-driven symmetry transitions in dense H2O ice

被引：17

作者：

Grande, Zachary M. ^{[1
]}

Pham, C. Huy ^{[2
]}

Smith, Dean ^{[1
,3
]}

Boisvert, John H. ^{[1
]}

Huang, Chenliang ^{[1
,4
]}

Smith, Jesse S. ^{[3
]}

Goldman, Nir ^{[2
]}

Belof, Jonathan L. ^{[2
]}

Tschauner, Oliver ^{[5
]}

Steffen, Jason H. ^{[1
]}

Salamat, Ashkan ^{[1
]}

机构：

[1] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA

[2] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA

[3] Argonne Natl Lab, Xray Sci Div, HPCAT, Argonne, IL 60439 USA

[4] Univ Arizona, Lunar & Planetary Lab, Tucson, AZ 85721 USA

[5] Univ Nevada, Dept Geosci, Las Vegas, NV 89154 USA

来源：

PHYSICAL REVIEW B | 2022年 / 105卷 / 10期

基金：

美国国家科学基金会;

关键词：

HYDROGEN-BOND SYMMETRIZATION; X-RAY-DIFFRACTION; EQUATION-OF-STATE; TOTAL-ENERGY CALCULATIONS; INFRARED-ABSORPTION; PHASE-TRANSITIONS; WATER; VII; GPA; COMPRESSION;

D O I：

10.1103/PhysRevB.105.104109

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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. 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.

引用

页数：7

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