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Quantum molecular dynamics simulations for the nonmetal-metal transition in fluid nitrogen oxide
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10.1063/1.4739716
/content/aip/journal/jap/112/3/10.1063/1.4739716
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/3/10.1063/1.4739716

Figures

Image of FIG. 1.
FIG. 1.

Principal Hugoniot (left panel) and the (, ) diagram (right panel) of NO. For comparison, previous experimental data (Ref. 2) and other theoretical results (Ref. 3) are also provided.

Image of FIG. 2.
FIG. 2.

Optical conductivity spectra along the principal Hugoniot. The data are obtained by averaging over 30 uncorrelated MD configurations. The dc conductivity as a function of pressure is shown in the inset.

Image of FIG. 3.
FIG. 3.

Optical reflectivity of shocked NO versus frequency at different pressures. Optical reflectivity versus pressure for wavelengths of 403, 813, and 1102 nm along the principal Hugoniot are also shown in inset.

Image of FIG. 4.
FIG. 4.

Pair-correlation functions for N–N (black line), O–O (red line), N–O (blue line) along the principal Hugoniot of NO.

Image of FIG. 5.
FIG. 5.

The electronic density of states for different pressures of fluid NO. The Fermi energy is set to be zero.

Image of FIG. 6.
FIG. 6.

Variation of the charge density in fluid NO along the principal Hugoniot (1.60 g/cm3 upper left to 3.30 g/cm3 lower right). The and axis are also given in units of Å.

Tables

Generic image for table
Table I.

Hugoniot pressure () and temperature () points derived from QMD simulations at a series of densities (). The corresponding particle velocity () and shock velocity () are also displayed.

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/content/aip/journal/jap/112/3/10.1063/1.4739716
2012-08-01
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum molecular dynamics simulations for the nonmetal-metal transition in fluid nitrogen oxide
http://aip.metastore.ingenta.com/content/aip/journal/jap/112/3/10.1063/1.4739716
10.1063/1.4739716
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