二元Ge-S玻璃的短程有序和拓扑结构
Short range order and topology of binary Ge-S glasses
摘要：
用中子衍射、X射线衍射和Ge K边扩展X射线吸收精细结构（EXAFS）研究了Ge $_x$ S $_{100-x}$玻璃在宽组成范围（20 $\le$ x $\le$ 42 at %）内的短程有序和拓扑结构.在反向蒙特卡罗模拟方法的框架内同时拟合实验数据集。结果发现，这两种成分（Ge和S）满足莫特规则在所有研究的玻璃：Ge和S原子有4个和2个邻居，分别。这些玻璃的结构可以用化学有序网络模型来描述：Ge-S键是优选的，S-S键仅存在于富S玻璃中。专门的模拟表明，Ge-Ge键在富Ge玻璃中是必要的。分析了化学计量玻璃和富S玻璃中Ge原子之间的连接（如共边GeS $_{4/2}$四面体）。还计算了原始环的频率。
英文摘要：
Short range order and topology of Ge$_x$S$_{100-x}$ glasses over a broad composition range (20 $\le$ x $\le$ 42 in at%) was investigated by neutron diffraction, X-ray diffraction, and Ge K-edge extended X-ray absorption fine structure (EXAFS) measurements. The experimental data sets were fitted simultaneously in the framework of the reverse Monte Carlo simulation method. It was found that both constituents (Ge and S) satisfy the Mott-rule in all investigated glasses: Ge and S atoms have 4 and 2 neighbours, respectively. The structure of these glasses can be described with the chemically ordered network model: Ge-S bonds are preferred, S-S bonds are present only in S-rich glasses. Dedicated simulations showed that Ge-Ge bonds are necessary in Ge-rich glasses. Connections between Ge atoms (such as edge-sharing GeS$_{4/2}$ tetrahedra) in stoichiometric and S-rich glasses were analysed. The frequency of primitive rings was also calculated.
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