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Detailed investigations on short- and intermediate-range structures of Ge-Se glasses near the stiffness transition composition

Hosokawa, Shinya*; Kawakita, Yukinobu ; Pusztai, L.*; Ikeda, Kazutaka*; Otomo, Toshiya*

In order to improve the reliability of short- and intermediate-range atomic structures of Ge$$_x$$Se$$_{1-x}$$ glasses, high quality neutron diffraction data, in both the real and reciprocal spaces, were added to the existing anomalous X-ray scattering and X-ray diffraction datasets [Hosokawa et al., Phys. Rev. B 84, 014201 (2011)] for reverse Monte Carlo modeling. This addition proved to be highly effective for obtaining well-refined structural data and for revealing a close relationship between the compositional stiffness transition occurring at about $$x$$ = 0.20-0.26 and the partial structures. Although the $$S_{ij}(Q)$$ and $$g_{ij}(r)$$ functions gradually change with varying $$x$$, important indications on the stiffness transition are confirmed on the basis of the intermediate-range element-selective atomic structures (${it hyper-ordered structures}$) more clearly than it was possible by previous results. An abrupt decrease in terms of the the prepeak intensity of $$S_{GeGe}(Q)$$, a rapid disappearance of the Ge-Ge homopolar bonds, anomalies in the ratio of edge- and corner-sharing Ge(Se$$_{1/2}$$)$$_4$$ tetrahedra, and characteristic changes in the tetrahedral connections with decreasing X across the so-called intermediate phase have all been observed.

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Category:Physics, Multidisciplinary

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