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Structure of Ga-Sb-Se glasses by combination of 77Se NMR and neutron diffraction experiments with molecular dynamics
Journal of Non-Crystalline Solids ( IF 3.5 ) Pub Date : 2020-12-02 , DOI: 10.1016/j.jnoncrysol.2020.120574
Eric Furet , Alicia Lecomte , David Le Coq , Fan Zeng , Laurent Cormier , Claire Roiland , Laurent Calvez

This paper deals with the structural investigation of a new class of glasses belonging to the Ga-Sb-Se system. Neutron diffraction and 77Se NMR were performed on the Ga8Sb27Se65 glass composition to understand the structural network in this unconventional system. The experimental data were confronted to molecular dynamics simulations and show a good agreement. Detailed analyses are consistent with Ga and Se coordination numbers (CN) of 4 and 2, respectively, as usually obtained in chalcogenide glasses. This study also highlights a variable CN of Sb, ranging from 3 up to 5, allowing to better understand the formation of glasses in a such complex system.



中文翻译:

结合77 Se NMR和中子衍射实验结合分子动力学的Ga-Sb-Se玻璃结构

本文研究了属于Ga-Sb-Se系统的一类新型眼镜的结构研究。在Ga 8 Sb 27 Se 65玻璃组成上进行中子衍射和77 Se NMR,以了解该非常规系统中的结构网络。实验数据经过分子动力学模拟,显示出良好的一致性。详细分析与通常在硫族化物玻璃中获得的Ga和Se配位数(CN)分别为4和2一致。这项研究还强调了Sb的可变CN,范围从3到5,可以更好地了解这种复杂系统中玻璃的形成。

更新日期:2020-12-03
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