Abstract
The quantum molecular dynamics method within the density functional theory has been used to calculate the equation of state, pair correlation function, and static electrical conductivity of solid hydrogen in the region of formation of a conducting phase. Hysteresis has been revealed on the density dependence of the pressure at a temperature of 100 K under compression and subsequent tension. The overlapping of branches of the isotherms of the molecular and nonmolecular phases of solid hydrogen corresponds to the region of existence of metastable states. The width of this region is 275 GPa. It has been shown that conducting crystalline nonmolecular hydrogen with P21/c symmetry can exist at extension to a pressure of 350 GPa.
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Acknowledgments
The calculations were performed at the clusters of the Interdisciplinary Supercomputer Center, Russian Academy of Sciences, and at the K-100 cluster, Keldysh Institute of Applied Mathematics, Russian Academy of Sciences.
Funding
This work was supported by the Russian Foundation for Basic Research (project no. 19-08-01135).
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Russian Text © The Author(s), 2019, published in Pis’ma v Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2019, Vol. 110, No. 3, pp. 184–189.
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Saitov, I.M. Metastable Conducting Crystalline Hydrogen at High Pressure. Jetp Lett. 110, 206–210 (2019). https://doi.org/10.1134/S0021364019150116
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DOI: https://doi.org/10.1134/S0021364019150116