Data sets for the Journal of Statistical Mechanics: Theory and Experiment article entitled "Ordering on different length scales in liquid and amorphous materials"

Abstract

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.