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.
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.
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.
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).
Pressure dependence of the coordination-number distributions for (a) α-β = Zn–Cl and (b) α-β = Cl–Zn.
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.
Pressure dependence of the diffusion coefficients d α. Circles and squares show d Zn and d Cl, respectively.
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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