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Detailed Investigations on Short- and Intermediate-Range Structures of Ge–Se Glasses near the Stiffness Transition Composition
Journal of the Physical Society of Japan ( IF 1.7 ) Pub Date : 2021-01-13 , DOI: 10.7566/jpsj.90.024601 Shinya Hosokawa 1 , Yukinobu Kawakita 2 , László Pusztai 3, 4 , Kazutaka Ikeda 5 , Toshiya Otomo 5
Journal of the Physical Society of Japan ( IF 1.7 ) Pub Date : 2021-01-13 , DOI: 10.7566/jpsj.90.024601 Shinya Hosokawa 1 , Yukinobu Kawakita 2 , László Pusztai 3, 4 , Kazutaka Ikeda 5 , Toshiya Otomo 5
Affiliation
In order to improve the reliability of short- and intermediate-range atomic structures of GexSe1−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 Sij(Q) and gij(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 (hyper-ordered structures) more clearly than it was possible by previous results. An abrupt decrease in terms of the the prepeak intensity of SGeGe(Q), a rapid disappearance of the Ge–Ge homopolar bonds, anomalies in the ratio of edge- and corner-sharing Ge(Se1/2)4 tetrahedra, and characteristic changes in the tetrahedral connections with decreasing x across the so-called intermediate phase have all been observed.
中文翻译:
刚度过渡成分附近的Ge-Se玻璃短程和中程结构的详细研究
为了提高Ge x Se 1- x玻璃的短程和中程原子结构的可靠性,将真实空间和倒数空间中的高质量中子衍射数据添加到现有的异常x射线散射和x中射线衍射数据集[Hosokawa et al。,Phys。版本B 84,014201(2011)]用于反向蒙特卡罗建模。事实证明,这种添加对于获得精细的结构数据以及揭示在大约x = 0.20-0.26处发生的成分刚度转变与部分结构之间的密切关系非常有效。尽管S ij(Q)和g ij(r)函数随着x的变化而逐渐变化,与先前的结果相比,基于中间范围的元素选择性原子结构(超序结构)更清楚地证实了刚度转变的重要指示。的突然减小在的所述前峰强度方面小号GEGE(Q),所述单极格格键的迅速消失,在异常的比率边沿和共角葛(SE 1/2)4四面体,和已经观察到在所谓的中间相中随着x的减小,四面体连接的特征变化。
更新日期:2021-01-13
中文翻译:
刚度过渡成分附近的Ge-Se玻璃短程和中程结构的详细研究
为了提高Ge x Se 1- x玻璃的短程和中程原子结构的可靠性,将真实空间和倒数空间中的高质量中子衍射数据添加到现有的异常x射线散射和x中射线衍射数据集[Hosokawa et al。,Phys。版本B 84,014201(2011)]用于反向蒙特卡罗建模。事实证明,这种添加对于获得精细的结构数据以及揭示在大约x = 0.20-0.26处发生的成分刚度转变与部分结构之间的密切关系非常有效。尽管S ij(Q)和g ij(r)函数随着x的变化而逐渐变化,与先前的结果相比,基于中间范围的元素选择性原子结构(超序结构)更清楚地证实了刚度转变的重要指示。的突然减小在的所述前峰强度方面小号GEGE(Q),所述单极格格键的迅速消失,在异常的比率边沿和共角葛(SE 1/2)4四面体,和已经观察到在所谓的中间相中随着x的减小,四面体连接的特征变化。