Coexistence of Vitreous and Crystalline Phases of H2O at Ambient Temperature

Authors

Ali K. Shargh, University of Rochester
Aude Picard, University of Nevada, Las Vegas
Rostislav Hrubiak, Argonne National Laboratory
Dongzhou Zhang, University of Hawaii
Russell J. Hemley, University of Illinois Chicago
Shanti Deemyad, University of Utah
Niaz Abdolrahim, University of Rochester
Saveez Saffarian, University of Utah

Document Type

Article

Publication Date

7-5-2022

Publication Title

Proceedings of the National Academy of Sciences

Volume

119

Issue

27

First page number:

1

Last page number:

8

Abstract

Formation of vitreous ice during rapid compression of water at room temperature is important for biology and the study of biological systems. Here, we show that Raman spectra of rapidly compressed water at greater than 1 GPa at room temperature exhibits the signature of high-density amorphous ice, whereas the X-ray diffraction (XRD) pattern is dominated by crystalline ice VI. To resolve this apparent contradiction, we used molecular dynamics simulations to calculate full vibrational spectra and diffraction patterns of mixtures of vitreous ice and ice VI, including embedded interfaces between the two phases. We show quantitatively that Raman spectra, which probe the local polarizability with respect to atomic displacements, are dominated by the vitreous phase, whereas a small amount of the crystalline component is readily apparent by XRD. The results of our combined experimental and theoretical studies have implications for detecting vitreous phases of water, survival of biological systems under extreme conditions, and biological imaging. The results provide additional insight into the stable and metastable phases of H2O as a function of pressure and temperature, as well as of other materials undergoing pressure-induced amorphization and other metastable transitions.

Keywords

water; HDA; ice VI

Disciplines

Atomic, Molecular and Optical Physics | Hydrology

File Format

PDF

File Size

2700 KB

Language

English

Rights

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Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Repository Citation

Shargh, A. K., Picard, A., Hrubiak, R., Zhang, D., Hemley, R. J., Deemyad, S., Abdolrahim, N., Saffarian, S. (2022). Coexistence of Vitreous and Crystalline Phases of H2O at Ambient Temperature. Proceedings of the National Academy of Sciences, 119(27), 1-8.
http://dx.doi.org/10.1073/pnas.2117281119