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

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.

用于《统计力学：理论与实验》杂志中题为“在液体和无定形材料中不同长度尺度上的有序”一文中图1-10与12的制备所使用的数据集。图1展示了若干无定形材料的代表性结构因子S(k)，作为邻近距离d的函数绘制，其中d为最近邻距离。图2展示了针对无定形硅（实线曲线）、无定形锗（断裂的[红色]曲线）以及网络形成玻璃SiO_2、GeO_2、ZnCl_2和GeSe_2测量的数-数部分结构因子S_{NN}(k)，作为邻近距离d的函数绘制，对于无定形硅和锗，d分别为Si-Si或Ge-Ge键距，对于网络玻璃，则为A-X键距。图3展示了玻璃态SiO_2、GeO_2、ZnCl_2和GeSe_2测量的浓度-浓度部分结构因子S_{CC}(k)，作为邻近距离d的函数绘制，其中d = r_{AX}为A-X键距。图4展示了玻璃态SiO_2、GeO_2、ZnCl_2和GeSe_2测量的数-浓度部分结构因子S_{NC}(k)，作为邻近距离d的函数绘制，其中d = r_{AX}为A-X键距。图5展示了(a)数个AX_2玻璃形成系统的测量脆性指数m随键角θ_{AXA}^{CS}的变化；(b)S_{NN}(k)在k_1和k_2处的峰高比随键角θ_{AXA}^{CS}的变化关系；(c)使用极化离子模型计算的A-X-A键角分布n(θ_{AXA})。图6展示了玻璃态(α) ^{73}GeO_2和(β) GeSe_2测量的总结构因子S(k)随压力的变化，作为邻近距离d的函数绘制，其中d = r_AX为A-X键距。在(α)中给出了玻璃态 ^{73}GeO_2的中子S(k)函数，在(β)中比较了玻璃态GeSe_2的中子S(k)函数与X射线S(k)函数。在所有情况下，S(k) ≃ S_{NN}(k)。图7展示了液体Au_{0.81}Si_{0.19}和玻璃态ZnCl_2的总和数-数对分布函数的衰减。图8展示了玻璃态SiO_2、GeO_2、ZnCl_2和GeSe_2测量的部分结构因子S_{AA}(k)，作为邻近距离d的函数绘制，其中d = r_{AA}^{CS}为角共享四面体的最近邻距离。此外，还展示了无定形硅和锗的S(k)与kd的关系，其中d = r_{SiSi}或d = r_{GeGe}，以及LDA冰的S_{OO}(k)与kd的关系，其中d = r_{OO}。图9展示了玻璃态SiO_2、GeO_2、ZnCl_2和GeSe_2测量的部分结构因子S_{XX}(k)，作为邻近距离d的函数绘制，其中d = r_{XX}为相应部分对分布函数g_{XX}(r)中的第一个主要峰的位置。图10展示了玻璃态SiO_2、GeO_2、ZnCl_2和GeSe_2测量的部分结构因子S_{AX}(k)，作为邻近距离d的函数绘制，其中d = r_{AX}为从相应部分对分布函数g_{AX}(r)中的第一个峰获得的A-X键距。图12展示了使用反向蒙特卡罗(RMC)方法生成的玻璃态ZnCl_2的Cl-Cl-Cl键角分布，玻璃的硬球蒙特卡罗(HSMC)模拟得到的键角分布，以及Bernal及其同事的大型7934球随机密堆积模型得到的键角分布之间的比较。