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Local- and intermediate-range order in room temperature superionic conducting Ag-GeSe$$_{3}$$ glasses

Hosokawa, Shinya*; Kawakita, Yukinobu ; Stellhorn, J. R.*; Pusztai, L.*; Blanc, N.*; Boudet, N.*; Ikeda, Kazutaka*; Otomo, Toshiya*

Local- and intermediate-range atomic order in Ag ion conducting glasses Ag$$_{x}$$(GeSe$$_{3}$$)$$_{1-x}$$ with x = 0.15, 0.28, 0.33, and 0.50 were investigated by using a combination of AXS, XRD, ND, and RMC modeling. By adding the ND pdf to AXS and XRD results, reasonable partial structure factors and partial pdf were obtained by the RMC procedure. In contrast to the previous AXS and RMC study, a large number of Ag-Ge and Ge-Ge correlations are observed in the first coordination shell region, which is consistent with an ${it ab initio}$ MD simulation. The coordination numbers around the Ge and Se mostly follow the 8-$$N$$ rule over all Ag concentrations if Ag is not taken into account. With increasing the Ag concentration, the partial coordination numbers with Ge and Se atoms around Ag remarkably increases, while the Ag-Ag coordination number increases only slightly, indicating that the Ag conducting path is formed through the second neighboring Ag-Ag correlations.

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