Mechanism of the transition of solid hydrogen to the conducting state at high pressures

The density functional theory is applied for the calculation of the dependence of pressure and profiles of proton-proton pair correlation function of hydrogen on density in the range 1.14-2.0 g/cm3 at temperature 100 K. The calculated range of pressures is 300-2600 GPa, which corresponds to the soli...

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Bibliographic Details
Published in:Journal of physics. Conference series 2019-01, Vol.1147 (1), p.12002
Main Authors: Norman, G E, Saitov, I M
Format: Article
Language:English
Subjects:
Density functional theory
Electrical resistivity
Hydrogen
Interatomic distance
Mathematical analysis
Pressure dependence
Protons
Solid phases
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Summary:The density functional theory is applied for the calculation of the dependence of pressure and profiles of proton-proton pair correlation function of hydrogen on density in the range 1.14-2.0 g/cm3 at temperature 100 K. The calculated range of pressures is 300-2600 GPa, which corresponds to the solid phase of hydrogen. The transition at pressure 607 GPa is found, which is characterized by a noticeable jump of electrical conductivity and a sharp decrease in the number of molecules of H2. The structural transition is characterized by the first peak of the pair correlation function at a distance of 0.92 Å, which corresponds to the interatomic distance in the ion H 3 + and does not depend on density. Therefore, the nature of the transition combines ionization with structural changes.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1147/1/012002