902 48 13461 3 41477 document 13461 Fig1_fofk_v2.agr text/plain 2e81afe860b46e7a03512cfeced325b3 MD5 335662 2020-08-28 08:26:44 https://researchdata.bath.ac.uk/902/1/Fig1_fofk_v2.agr 902 1 1 text/plain other 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. en public cc_by

Fig1_fofk_v2.agr

data 13462 2 41479 document 13462 Fig2_gofr_v2.agr text/plain 318a3d82ea9c8db6b5e2ca02a41f91b3 MD5 451565 2020-08-28 08:34:01 https://researchdata.bath.ac.uk/902/2/Fig2_gofr_v2.agr 902 2 2 text/plain other 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}. en public cc_by

Fig2_gofr_v2.agr

data 13463 3 41481 document 13463 Fig3_FOD_k-space.agr text/plain 8ec0a4c052e474b95400083da2d319d7 MD5 341662 2020-08-28 08:35:44 https://researchdata.bath.ac.uk/902/3/Fig3_FOD_k-space.agr 902 3 3 text/plain other 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}. en public cc_by

Fig3_FOD_k-space.agr

data 13464 3 41483 document 13464 Fig4_FOD_r-space.agr text/plain a0d2b9dcb5dd25ea9404c82c7fec6dd9 MD5 557506 2020-08-28 08:37:00 https://researchdata.bath.ac.uk/902/4/Fig4_FOD_r-space.agr 902 4 4 text/plain other 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}. en public cc_by

Fig4_FOD_r-space.agr

data 13465 2 41485 document 13465 Fig5_FOD_k-space_comparison.agr text/plain e02d8d92f6373cbd1e836de551a2d3c8 MD5 716605 2020-08-28 08:38:23 https://researchdata.bath.ac.uk/902/5/Fig5_FOD_k-space_comparison.agr 902 5 5 text/plain other 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). en public cc_by

Fig5_FOD_k-space_comparison.agr

data 13466 2 41487 document 13466 Fig6_FOD_r-space_comparison.agr text/plain 7a0eeaf4c081ad2620082e70c1a66d61 MD5 710456 2020-08-28 08:40:50 https://researchdata.bath.ac.uk/902/6/Fig6_FOD_r-space_comparison.agr 902 6 6 text/plain other 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 (solid black curves). en public cc_by

Fig6_FOD_r-space_comparison.agr

data 13467 2 41504 document 13467 Fig7_expt_vs_CON_vs_RCN.ogg application/octet-stream c61fb2649d980aaf40044ec620cc139e MD5 70251 2020-08-28 09:11:56 https://researchdata.bath.ac.uk/902/7/Fig7_expt_vs_CON_vs_RCN.ogg 902 7 7 application/octet-stream other Figure 7 shows the 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). en public cc_by

Fig7_expt_vs_CON_vs_RCN.ogg

data archive 479 disk0/00/00/09/02 2020-10-05 10:16:36 2024-06-25 14:43:09 2020-10-05 10:16:36 data_collection show Salmon Philip P.S.Salmon@bath.ac.uk 0000-0001-8671-1011 University of Bath TRUE Zeidler Anita A.Zeidler@bath.ac.uk 0000-0001-6501-8525 University of Bath FALSE Polidori Annalisa A.Polidori@bath.ac.uk 0000-0001-9881-0543 University of Bath FALSE EM0050 EM0060 GE0030 KS0160 dept_physics The files are labelled according to the corresponding figure numbers. The units for each axis are identified on the plots. 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. 2020-10-05 University of Bath public RightsHolder University of Bath Royal Society https://doi.org/10.13039/501100000288 DH140152 Dorothy Hodgkin Research Fellowship - Rational Design of Glassy Materials with Technological Applications Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/J009741/1 Network Structures: from Fundamentals to Functionality Institut Laue-Langevin https://doi.org/10.13039/100020909 ILL-1353.1 PhD Studentship - Structure of Geological Fluids cent_nan cent_netcb 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. en 1 10.15125/BATH-00902 https://doi.org/10.1063/5.0027171 pub open