Abstract
THE behaviour of molecular hydrogen at high pressures has implications for the interiors of the giant planets, which consist mainly of hydrogen. In particular, the question of whether solid hydrogen becomes metallic under these conditions has been much debated1–9, in part because the structure that molecular hydrogen adopts at high pressure is not known. Here we report the results of first-principles molecular dynamics simulations of solid hydrogen at pressures up to 270 GPa. We find that at 77 K, hydrogen exists as a stable, orientationally disordered phase up to 60 GPa, consistent with experimental results1,10. As the presssure is raised, a gradual transformation to an ordered orthorhombic structure begins at 160 GPa, and by 260 GPa the solid becomes semi-conducting, with an indirect band gap of 1.4eV. The calculated vibrational density of states of this phase is consistent with infrared and Raman spectra measured up to 160 GPa (ref. 11). Although limitations on the simulation time and size may result in an over-estimate of the absolute pressure, our calculations show that solid hydrogen does not become metallic, even at pressures approaching 260 GPa.
This is a preview of subscription content, access via your institution
Access options
Subscribe to this journal
Receive 51 print issues and online access
$199.00 per year
only $3.90 per issue
Rent or buy this article
Prices vary by article type
from$1.95
to$39.95
Prices may be subject to local taxes which are calculated during checkout
Similar content being viewed by others
References
Mao, H-K & Hemley, R. J. Rev. mod. Phys. 66, 671–692 (1994).
Chakravarty, S., Rose, J. H., Wood, D. & Ashcroft, N. W. Phys. Rev. B24, 1624–1635 (1981).
Min, B. I., Jansen, H. J. F. & Freeman, A. J. Phys. Rev B33, 6383–6390 (1986).
Barbee, T. W., Garcia, A., Cohen, M. L. & Martins, J. L., Phys. Rev. Lett. 62, 1150–1153 (1989).
Chacnam, H. & Louie, S. G. Phys. Rev. Lett. 66, 64–67 (1991).
Garcia, A., Barbee, T. W., Cohen, M. L. & Silvera, I. F. Europhys. Lett. 13, 355–360 (1990).
Kaxiras, E., Broughton, J. & Hemley, R. J. Phys. Rev. Lett. 67, 1138–1141 (1991).
Nagara, H. & Nakahara, T. Phys. Rev. Lett. 68, 2468–2471 (1992).
Natoli, V., Martin, R. M. & Ceperley, D. Phys. Rev. Lett. 74, 1601–1604 (1995).
Mao, H. K. et al. Science 239, 1131–1134 (1988).
Hemley, R. J., Soos, Z. G., Hanfland, M. & Mao, H-K. Nature 369, 384–387 (1994).
Car, R. & Parrinello, M. Phys. Rev. Lett. 55, 2471–2474 (1985).
Surh, M. P., Barbee, T. W. & Mailhot, C. Phys. Rev. Lett. 70, 4090–4093 (1993).
Marx, D. & Parrinello, M. Z. Phys. B95, 143–144 (1994).
Sharma, S. K., Mao, H. K. & Bell, P. M. Phys. Rev. Lett. 44, 886–888 (1980).
Hemley, R. J. & Mao, H. K. Phys. Rev. Lett. 61, 857–860 (1988).
Hanfland, M., Hemley, R. J., Mao, H. K. & Williams, G. P. Phys. Rev. Lett. 69, 1129–1132 (1992).
Hanfland, M., Hemley, R. J. & Mao, H. K. Phys. Rev. Lett. 70, 3760–3763 (1993).
Kaxiras, E. & Broughton, J. Comput. Mater. Sci. 3, 368–376 (1995).
Hoffmann, R. Solids and Surfaces (VCH, New York, 1988).
Albright, T. A., Burdett, J. K. & Whangbo, M-H. in Orbital Interactions in Chemistry (Wiley, New York, 1985).
Hohl, D. et al. Phys. Rev. Lett. 71, 541–544 (1993).
Vanderbilt, D. Phys. Rev. B41, 7892–7895 (1990).
Wijngaarden, R. J., Lagendijk, A. & Silvera, I. F. Phys. Rev. B26, 4957–4961 (1982).
Perdew, J. P. & Zunger, A Phys. Rev. B23, 5048–5078 (1981).
Perdew, J. P. Phys. Rev. B33, 8822–8824 (1986).
Becke, A. D., Phys. Rev. B38, 3098–3100 (1988).
Hemley, R. J. et al. Phys. Rev. B42, 6458–6470 (1990).
te Velde, G. & Baerends, E. J. Phys. Rev. B44, 7888–7903 (1991).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Tse, J., Klug, D. Evidence from molecular dynamics simulations for non-metallic behaviour of solid hydrogen above 160 GPa. Nature 378, 595–597 (1995). https://doi.org/10.1038/378595a0
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1038/378595a0
This article is cited by
-
A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures
npj Computational Materials (2019)
-
Atomic Diffusion in Solid Molecular Hydrogen
Scientific Reports (2013)
-
The element of uncertainty
Nature (2000)
-
X-ray diffraction and equation of state of hydrogen at megabar pressures
Nature (1996)
Comments
By submitting a comment you agree to abide by our Terms and Community Guidelines. If you find something abusive or that does not comply with our terms or guidelines please flag it as inappropriate.