Data sets used to prepare Figures 1-7 in the Journal of Chemical Physics article entitled "Structure of As-Se glasses by neutron diffraction with isotope substitution." The data sets refer to the measured or modelled structure of As-Se glasses with compositions at or near to As_{0.30}Se_{0.70}, As_{0.35}Se_{0.65} and As_{0.40}Se_{0.60}.
Figure 1 shows the total structure factors F(k) for as-prepared glassy (a) As_{0.30}Se_{0.70}, (b) As_{0.35}Se_{0.65} and (c) As_{0.40}Se_{0.60}. The points with vertical error bars show the measured functions and the solid curves show spline fits. The error bars are smaller than the line thickness at most k values. The GEM data sets extend to k_{max} = 40 A^{-1} but are shown over a smaller k-range for clarity of presentation. In (c) a comparison is made between the ^{nat}F(k) functions measured using D4c (black curve) versus GEM (red curve).
Figure 2 shows the total pair-distribution functions G(r) for glassy (a) As_{0.30}Se_{0.70}, (b) As_{0.35}Se_{0.65} and (c) As_{0.40}Se_{0.60}. The broken curves show the Fourier transforms of the spline-fitted F(k) functions shown in Fig. 1. The solid curves show the same functions after the low-r oscillations have been set to the G(0) limit and the GEM data beyond the first peak have been smoothed by Fourier transforming F(k) after the application of a Lorch modification function with k_{max} = 40 A^{-1}. In (c) a comparison is made between the ^{nat}G(r) functions measured using D4c (black curves) versus GEM (red curves).
Figure 3 shows the difference functions Delta F_{gamma}(k) for glassy (a) As_{0.30}Se_{0.70}, (b) As_{0.35}Se_{0.65} and (c) As_{0.40}Se_{0.60}. The points with vertical error bars show the measured functions and the solid curves show the back Fourier transforms of the Delta G_{gamma}(r) functions given by the solid curves in Fig. 4. The error bars are smaller than the line thickness at most k values.
Figure 4 shows the difference functions Delta G_{gamma}(r) for glassy (a) As_{0.30}Se_{0.70}, (b) As_{0.35}Se_{0.65} and (c) As_{0.40}Se_{0.60}. The broken curves show the Fourier transforms of the spline-fitted Delta F_{gamma}(k) functions shown in Fig. 3. The solid curves show the same functions after the low-r oscillations have been set to the Delta G_{gamma}(0) limit and the data beyond the first peak have been smoothed by Fourier transforming Delta F_{gamma}(k) after the application of a Lorch modification function with k_{max} = 30 A^{-1} (GEM) or 23.45 A^{-1} (D4c).
Figure 5 shows a comparison between the difference functions (a) Delta F_{Se}(k), (b) Delta F_X(k) and (c) Delta F_{As}(k) obtained from FPMD (solid red curves), AXS-RMC (broken blue curves) and neutron diffraction (solid black curves). In the AXS-RMC work, the difference functions do not extend beyond k_{max} = 11.4 A^{-1}, and the curves labelled As_{0.30}Se_{0.70} and As_{0.35}Se_{0.66} correspond to actual compositions of As_{0.29}Se_{0.71} and As_{0.33}Se_{0.67}, respectively. Several of the curves have been offset vertically for clarity of presentation and the magnitude of the offset is indicated in parenthesis.
Figure 6 shows a comparison between the difference functions (a) Delta G_{Se}(r), (b) Delta G_X(r) and (c) Delta G_{As}(r) obtained from FPMD (solid red curves), AXS-RMC (broken blue curves) and neutron diffraction. In the AXS-RMC work, the curves labelled As_{0.30}Se_{0.70} and As_{0.35}Se_{0.66} correspond to actual compositions of As_{0.29}Se_{0.71} and As_{0.33}Se_{0.67}, respectively. Several of the curves have been offset vertically for clarity of presentation and the magnitude of the offset is indicated in parenthesis.
Figure 7 shows differences between the measured coordination numbers bar{n} or bar{n}_{gamma} and those calculated using the CON (black markers) and RCN (red markers) models for glassy As_{0.30}Se_{0.70} (squares), As_{0.35}Se_{0.65} (circles) and As_{0.40}Se_{0.60} (triangles). The bar{n} values for the samples containing ^{nat}Se and ^{76}Se are denoted by bar{n}_{nat} and bar{n}_{76}, respectively, and are highlighted in yellow and blue, respectively. The bar{n}_{Se}, bar{n}_X and bar{n}_{As}$ values are highlighted in green, cyan and magenta, respectively.The data sets were collected using the methods described in the published paper.The data sets were analysed using the methods described in the published paper.Figures 1 - 6 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.
Figure 7 was prepared using Origin (http://www.originlab.com/). The data set corresponding to a plotted curve within an Origin file can be identified by clicking on that curve.The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots
