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Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature
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View: Figures


Image of FIG. 1.
FIG. 1.

Static structure factor of at 298 K. Continuous line: Present calculations. Open and full circles: Experimental x-ray data at 293 K from Inui et al. (Ref. 7) and Waseda (Ref. 5), respectively. Gray diamonds: Experimental neutron data at 297 K from Bafile et al. (Ref. 3).

Image of FIG. 2.
FIG. 2.

Pair distribution function (displaced upwards by two units) of at 298 K. Calculated AIMD results (thick full lines) and experimental x-ray data (open circles) at 293 K from Inui et al. (Ref. 7). The dashed lines stand for the two subshells within the first coordination shell. The thin lines represent the partial RDFs , . The inset represents the calculated AIMD bond-angle distribution function.

Image of FIG. 3.
FIG. 3.

The normalized velocity autocorrelation function of at 298 K. The inset represents its power spectrum .

Image of FIG. 4.
FIG. 4.

Self-intermediate scattering function for several values in at 298 K. Full lines: Present AIMD results. Dashed lines: Fits to an exponential function for long times. The results from the cumulant expansion are practically coincidental with the AIMD ones. The insets show the differences (×1000) between the AIMD result and the Gaussian approximation (dotted lines) or the cumulant expansion (dashed-dotted lines).

Image of FIG. 5.
FIG. 5.

Intermediate scattering function for several values. Dashed lines: Present AIMD results for at 298 K. Full lines: Fitting of the AIMD results to the analytical expression given by Eq. (7).

Image of FIG. 6.
FIG. 6.

Dynamic structure factor at several values for at . Full circles: Experimental IXS data at 298 K (Refs. 12–14) for , 0.87, 1.00, and . Dashed and full lines: AIMD results before and after convolution with the experimental resolution function, respectively.

Image of FIG. 7.
FIG. 7.

Dispersion relation for at 298 K. AIMD results from the positions of the inelastic peaks in the (open circles) and for the maxima in the spectra of the longitudinal current (open squares). The full circles with error bars represent the IXS data from Hosokawa et al. (Ref. 12). Broken line: Linear dispersion with the experimental hydrodynamic adiabatic sound velocity, . The open triangles represent the AIMD results for the HWHM of the dynamic structure factor whereas the full triangles stand for the corresponding IXS experimental data (Ref. 12).

Image of FIG. 8.
FIG. 8.

Dynamic structure factors for three wave vectors (full lines) and their corresponding contributions from the slow (circles) and fast (triangles) decay channels.

Image of FIG. 9.
FIG. 9.

Square roots of the slow (circles) and fast (triangles) contributions to the total area of . The dashed line corresponds to a straight line with slope taking the experimental values for the shear viscosity and density.

Image of FIG. 10.
FIG. 10.

as obtained from identifying the slowly decaying term of with the thermal channel, (circles), or with the viscoelastic one, (triangles).

Image of FIG. 11.
FIG. 11.

(a) AIMD transverse current correlation function at several values (in ) for liquid Hg at and (full curve), (dotted curve), (dashed curve), (dashed-dotted curve), (dashed-double dot curve), and (full circles). (b) Same for the spectra, .

Image of FIG. 12.
FIG. 12.

Total EDOS for at 298 K. Full line: Total DOS; dotted line: states; dashed line: states; and dashed-dotted line: states. The parabola shows the free-electron DOS.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio molecular dynamics study of the static, dynamic, and electronic properties of liquid mercury at room temperature