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Dynamic asymmetry of self-diffusion in liquid ZnCl2 under pressure: An ab initio molecular-dynamics study
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10.1063/1.4798376
/content/aip/journal/jcp/138/13/10.1063/1.4798376
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798376

Figures

Image of FIG. 1.
FIG. 1.

Pressure dependence of Faber-Ziman static structure factors. (a) X-ray structure factor S x(k) obtained from the partial structure factors using the X-ray form factors. (b) Neutron structure factor S n(k) calculated using the neutron scattering lengths. Circles and triangles show experimental results obtained from X-ray diffraction measurements by Brazhkin et al. 29 and neutron diffraction measurements by Zeidler et al., 15 respectively. Curves are shifted vertically as indicated by the figures in parentheses.

Image of FIG. 2.
FIG. 2.

Pressure dependence of the Faber-Ziman partial structure factors S αβ(k) for (a) α-β = Zn–Zn, (b) α-β = Cl–Cl, and (c) α-β = Zn–Cl. Triangles show S αβ(k) obtained from experimental data using singular-value-decomposition method. 15 Curves are shifted vertically as indicated by the figures in parentheses.

Image of FIG. 3.
FIG. 3.

Pressure dependence of the pair distribution functions g αβ(r). Solid, dashed, and dotted lines show g ZnCl(r), g ClCl(r), and g ZnZn(r), respectively. Curves are shifted vertically as indicated by the figures in parentheses.

Image of FIG. 4.
FIG. 4.

Pressure dependence of the first-peak positions r αβ of g αβ(r) for (a) α-β = Zn–Zn, (b) α-β = Zn–Cl, and (c) α-β = Cl–Cl. In the inset in (b), the scale of the vertical axis is magnified. The lines are guide to the eyes. (d) Pressure dependence of the average coordination numbers n ZnCl of Cl atoms around Zn atoms. Circles and squares indicate and , respectively (see text).

Image of FIG. 5.
FIG. 5.

Pressure dependence of the coordination-number distributions for (a) α-β = Zn–Cl and (b) α-β = Cl–Zn.

Image of FIG. 6.
FIG. 6.

Pressure dependence of the bond-angle distributions b αβα(θ) for (a) α-β-α = Zn–Cl–Zn and (b) α-β-α = Cl–Zn–Cl.

Image of FIG. 7.
FIG. 7.

Pressure dependence of the diffusion coefficients d α. Circles and squares show d Zn and d Cl, respectively.

Tables

Generic image for table
Table I.

Temperature T and number density ρ used in MD simulations. The volume ratio V/V 0, where V 0 is the volume at ambient pressure, and the calculated pressure P are also listed.

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/content/aip/journal/jcp/138/13/10.1063/1.4798376
2013-04-01
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Dynamic asymmetry of self-diffusion in liquid ZnCl2 under pressure: An ab initio molecular-dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4798376
10.1063/1.4798376
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