Abstract
Fluid Hg undergoes a metal-nonmetal (M-NM) transition when is expanded from the triple point towards a density of around 9 gr/cm3 at high temperature and high pressure. To investigate the related changes in the static and dynamic properties, we have performed ab-initio molecular dynamics simulations for some states close to the M-NM transition range. The calculated static and dynamic structure factors show a good agreement with the available experimental data. It is found that the volume expansion reduces the number of nearest neighbors at the expense of the inner ones. The dispersion relation exhibits a positive dispersion which is not so marked as that deduced from experimental data. The total electronic density of states shows the appearance of a band gap at a density somewhat smaller than 9 gr/cm3.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
F. Hensel, W.W. Warren, Fluid Metals (Princeton University Press, Princeton, 1999)
K. Tamura, S. Hosokawa, Phys. Rev. B 58, 9030 (1998)
X. Hong, M. Inui, T. Matsusaka, D. Ishikawa, M.H. Kazi, K. Tamura, J. Non-Cryst. Solids, 312–314, 284 (2002)
M. Inui, X. Hong, K. Tamura, Phys. Rev. B 68, 094108 (2003)
D. Ishikawa, M. Inui, K. Matsuda, K. Tamura, S. Tsutsui, A.Q.R. Baron, Phys. Rev. Lett. 93, 097801 (2004)
M. Inui, D. Ishikawa, K. Matsuda, K. Tamura, S. Tsutsui, A.Q.R. Baron, J. Phys. Chem. Solids 66, 2223 (2005)
D. Ishikawa, M. Inui, K. Matsuda, K. Tamura, A.Q.R. Baron, S. Tsutsui, Y. Tanaka, T. Ishikawa, J. Phys.: Condens. Matter 16, L45 (2004)
G. Kresse, J. Hafner, Phys. Rev. B 55, 7539 (1997)
S. Munejiri, F. Shimojo, K. Hoshino, J. Phys.: Condens. Matter 10, 4963 (1998)
K. Hoshino, S. Tanaka, F. Shimojo, J. Non-Cryst. Solids 353, 3389 (2007)
D.M. Ceperly, B.J. Alder, Phys. Rev. Letters 45, 566 (1980)
J.P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
L.E. González, D.J. González, L. Calderin, S. Sengul, J. Chem. Phys. 129, 171103 (2008)
L. Calderin, L.E. González, D.J. González, J. Chem. Phys. 130, 194505 (2009)
R.L. McGreevy, A. Baranyai, I. Ruff, Phys. Chem. Liq. 16, 47 (1986)
U. Balucani, M. Zoppi, Dynamics of the Liquid State (Clarendon, Oxford, 1994)
B. Fak, B. Dorner, Institut Laue-Langevin Report, 92FA008S (1992)
U. Bafile, E. Guarini, F. Barocchi, Phys. Rev. E 73, 061023 (2006)
H. Kohno, M. Yao, J. Phys.: Cond. Matter, 11, 5399 (1999)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Calderin, L., González, L.E. & González, D.J. Expanded fluid mercury in the metal-nonmetal transition range. An ab-initio MD study. Eur. Phys. J. Spec. Top. 196, 27–34 (2011). https://doi.org/10.1140/epjst/e2011-01415-2
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjst/e2011-01415-2