Abstract
Density-functional theory (DFT) is applied to the calculation of the equation of state, the pair correlation function (PCF), and the static electrical conductivity of solid hydrogen near the transition point to the conducting state. It is found that the pressure versus density exhibits hysteresis at temperature of 100 K under compression followed by expansion. The overlapping of the isotherm branches of molecular and nonmolecular phases of solid hydrogen is observed, which corresponds to the domain of existence of metastable states. The value of this region is 275 GPa. Under compression, a transition of solid molecular hydrogen from monoclinic structure with C2/c symmetry to a conducting nonmolecular state with orthorhombic C2221 structure through an intermediate conducting molecular phase with orthorhombic Cmca-4 structure is observed. Under expansion, a transition of the conducting nonmolecular state with C2221 symmetry of the unit cell to a conducting molecular phase with Cmca-4 symmetry occurs through an intermediate nonmolecular phase with P21/c symmetry. It is shown that the conducting nonmolecular crystalline hydrogen with P21/c symmetry persists down to a pressure of 350 GPa.
Similar content being viewed by others
REFERENCES
E. Wigner and H. B. Huntington, J. Chem. Phys. 3, 764 (1935).
N. W. Ashcroft, Phys. Rev. Lett. 21, 1748 (1968).
Yu. Kagan and E. G. Brovman, Sov. Phys. Usp. 14, 809 (1972).
E. G. Brovman, Yu. Kagan, and A. Kholas, Sov. Phys. JETP 34, 1300 (1971).
E. G. Brovman, Yu. Kagan, and A. Kholas, Sov. Phys. JETP 35, 783 (1972).
Yu. Kagan, V. V. Pushkarev, and A. Kholas, Sov. Phys. JETP 46, 511 (1977).
V. P. Trubitsyn, Sov. Phys. Solid State 7, 2708 (1966).
V. P. Trubitsyn, Sov. Phys. Solid State 8, 688 (1966).
R. Dias and I. F. Silvera, Science (Washington, DC, U. S.) 355, 715 (2017).
M. I. Eremets and I. A. Troyan, Nat. Mater. 10, 927 (2011).
J. M. McMahon and D. M. Ceperley, Phys. Rev. Lett. 106, 165302 (2011).
S. Azadi, B. Monserrat, W. M. C. Foulkes, and R. J. Needs, Phys. Rev. Lett. 112, 165501 (2014).
N. N. Degtyarenko and E. A. Mazur, JETP Lett. 104, 319 (2016).
N. A. Kudryashov, A. A. Kutukov, and E. A. Mazur, JETP Lett. 104, 460 (2016).
N. N. Degtyarenko, E. A. Mazur, and K. S. Grishakov, JETP Lett. 105, 644 (2017).
G. Rillo, M. A. Morales, D. M. Ceperley, and C. Pierleoni, J. Chem. Phys. 148, 102314 (2018).
C. J. Pickard and R. J. Needs, Nat. Phys. 3, 473 (2007).
G. E. Norman, I. M. Saitov, and R. A. Sartan, Dokl. Phys. 63, 313 (2018).
G. E. Norman and I. M. Saitov, Dokl. Phys. 64, 145 (2019).
A. F. Goncharov, J. S. Tse, H. Wang, J. Yang, V. V. Struzhkin, R. T. Howie, and E. Gregoryanz, Phys. Rev. B 87, 024101 (2013).
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993).
G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
S. Nose, J. Chem. Phys. 81, 511 (1984).
W. G. Hoover, Phys. Rev. A 31, 1695 (1985).
R. Kubo, J. Phys. Soc. Jpn. 12, 570 (1957).
D. A. Greenwood, Proc. Phys. Soc. 71, 585 (1958).
H. T. Stokes and D. M. Hatch, J. Appl. Crystallogr. 38, 237 (2005).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003).
G. E. Norman, I. M. Saitov, and R. A. Sartan, Contrib. Plasma Phys. (2019). https://doi.org/10.1002/ctpp.201800173
V. V. Brazhkin, S. V. Popova, and R. N. Voloshin, High Press. Res. 15, 267 (1997).
Funding
This work was supported by the Russian Foundation for Basic Research, project no. 19-08-01135 and by the fundamental research program of the Presidium of the Russian Academy of Sciences (coordinator V.E. Fortov).
Author information
Authors and Affiliations
Corresponding author
Additional information
Translated by I. Nikitin
Rights and permissions
About this article
Cite this article
Saitov, I.M. Simulation of ab Initio Dynamics of the Formation of Metastable Conducting Solid Hydrogen. J. Exp. Theor. Phys. 130, 423–430 (2020). https://doi.org/10.1134/S1063776120010094
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1063776120010094