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首页> 外文期刊>Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites >Structure of potassium germanophosphate glasses by X-ray and neutron diffraction: 3. Reverse Monte Carlo simulations
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Structure of potassium germanophosphate glasses by X-ray and neutron diffraction: 3. Reverse Monte Carlo simulations

机译：X射线和中子衍射对锗磷酸钾玻璃的结构：3.反向蒙特卡洛模拟

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Reverse Monte Carlo (RMC) is used to investigate the origin of the first sharp diffraction peaks (FSDP) found for K2O-GeO2-P2O5 glasses at very small scattering vector Q = similar to 7.5 nm(-1). Structures of the ternary glass with the greatest intensity of FSDP (KGeP5 - 25/50/25 mol% K2O/GeO2/P2O5), of the binary combinations of the three oxides and of vitreous GeO2 are modeled. Results are deduced from comparisons of the partial structure factors and inspections of model sections. The P sites are uniformly distributed in the structure of KGeP5. The K+ ions interact more with the PO4 units (via O-T-corners) than with Ge-centered units. Main component of the FSDP comes from the Sr-GeGe(Q) factor. The FSDP is due to separations of similar to 1 nm between the longish Ge-rich clusters which are visible in the corresponding models. Different to our tentative structural models reported before, the PO4 tetrahedra possess a broad distribution of numbers of O-T corners. The FSDP's of the binary K2O-GeO2 and K2O-P2O5 glasses (similar to 10 nm(-1)) are due to a chemical order between network former and network modifier regions. The MRO of a mixed GeO2-P2O5 glass of small P2O5 content (FSDP at similar to 16 nm(-1)) shows great similarity to the MRO of vitreous GeO2.
机译：反向蒙特卡洛法（RMC）用于研究在很小的散射矢量Q =类似于7.5 nm（-1）时发现的K2O-GeO2-P2O5玻璃的第一个尖锐衍射峰（FSDP）的起源。对具有最大FSDP强度（KGeP5-25/50/25 mol％K2O / GeO2 / P2O5），三种氧化物和玻璃态GeO2的二元组合的三元玻璃的结构进行了建模。通过部分结构因子的比较和模型截面的检查得出结果。 P位在KGeP5的结构中均匀分布。与以Ge为中心的单元相比，K +离子与PO4单元（通过O-T角）的相互作用更大。 FSDP的主要成分来自Sr-GeGe（Q）因子。 FSDP是由于较长的富含Ge的团簇之间的间距接近1 nm，在相应的模型中可见。与我们之前报道的试验性结构模型不同，PO4四面体具有大量的O-T角分布。二进制K2O-GeO2和K2O-P2O5玻璃（类似于10 nm（-1））的FSDP是由于网络形成物和网络修饰剂区域之间的化学顺序所致。 P2O5含量较低（FSDP与16 nm（-1）相似）的混合GeO2-P2O5玻璃的MRO显示与玻璃GeO2的MRO非常相似。

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