DOI: 10.15125/bath-00600
title: Data sets for the Journal of Statistical Mechanics: Theory and Experiment article entitled "Ordering on different length scales in liquid and amorphous materials"

description: Data sets used to prepare Figures 1-10 & 12 in the Journal of Statistical Mechanics: Theory and Experiment article entitled "Ordering on different length scales in liquid and amorphous materials".

Figure 1 shows representative structure factors S(k) for several amorphous materials plotted as a function of kd where d is the nearest-neighbour distance.

Figure 2 shows the number-number partial structure factor S_{NN}(k) measured for amorphous silicon (solid curve), amorphous germanium (broken [red] curve) and the network-forming glasses SiO_2, GeO_2, ZnCl_2 and GeSe_2, plotted as a function of kd where d is the Si-Si or Ge-Ge bond distance for amorphous silicon and germanium, respectively, or the A-X bond distance for the network glasses.

Figure 3 shows the measured concentration-concentration partial structure factor S_{CC}(k) for glassy SiO_2, GeO_2, ZnCl_2 and GeSe_2, plotted as a function of kd where d = r_{AX} is the A-X bond distance.

Figure 4 shows the measured number-concentration partial structure factor S_{NC}(k) for glassy SiO_2, GeO_2, ZnCl_2 and GeSe_2, plotted as a function of kd where d = r_{AX} is the A-X bond distance.

Figure 5 shows (a) the measured fragility index m as a function of the bond angle θ_{AXA}^{CS} for several AX_2 glass-forming systems; (b) the dependence of the height ratio of the peaks in S_{NN}(k) at k_1 and k_2 on the bond angle θ_{AXA}^{CS}; and (c) the A-X-A bond angle distribution n(θ_{AXA}) calculated using a polarisable ion model.

Figure 6 shows the pressure dependence of the measured total structure factor S(k) for glassy (a) ^{73}GeO_2 and (b) GeSe_2 plotted as a function of kd, where d = r_AX is the A-X bond distance. In (a) the neutron S(k) function is given for glassy ^{73}GeO_2, and in (b) the neutron S(k) function is compared to the X-ray S(k) function for glassy GeSe_2. In all cases, S(k) ≃ S_{NN}(k).

Figure 7 shows the decay of the total and number-number pair-distribution functions for liquid Au_{0.81}Si_{0.19} and glassy ZnCl_2.

Figure 8 shows the measured partial structure factor S_{AA}(k) for glassy SiO_2, GeO_2, ZnCl_2 and GeSe_2, plotted as a function of kd where d = r_{AA}^{CS} is the nearest-neighbour distance for corner-sharing tetrahedra. Also shown is S(k) versus kd for amorphous silicon and germanium where d = r_{SiSi} or d = r_{GeGe}, and S_{OO}(k) versus kd for LDA ice where d = r_{OO}.

Figure 9 shows the measured partial structure factor S_{XX}(k) for glassy SiO_2, GeO_2, ZnCl_2 and GeSe_2, plotted as a function of kd where d = r_{XX} is the position of the first major peak in the corresponding partial pair-distribution function g_{XX}(r).

Figure 10 shows the measured partial structure factor S_{AX}(k) for glassy SiO_2, GeO_2, ZnCl_2 and GeSe_2, plotted as a function of kd where d = r_{AX} is the A-X bond distance obtained from the first peak in the corresponding partial pair-distribution function g_{AX}(r).

Figure 12 shows a comparison between the Cl-Cl-Cl bond angle distribution for glassy ZnCl_2 generated by the reverse Monte Carlo (RMC) method, the bond angle distribution obtained from a hard sphere Monte Carlo (HSMC) simulation of the glass, and the bond angle distribution obtained from the large 7934 sphere random close packing model of Bernal and co-workers.
description: The data sets were collected using the methods described in the published paper.
description: The data sets were analysed using the methods described in the published paper.
description: Figures 1 - 10 & 12 were prepared using QtGrace (https://sourceforge.net/projects/qtgrace/).  The data set corresponding to a plotted curve within an QtGrace file can be identified by clicking on that curve.
description: The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots.
description: Further relevant documentation may be found in the following resources.

   Salmon, P. S., and Zeidler, A.,  2019.   Ordering on different length scales in liquid and amorphous materials.    Journal of Statistical Mechanics: Theory and Experiment, 2019(11), 114006.  Available from: https://doi.org/10.1088/1742-5468/ab3cce.