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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 >Three-body potential modeling of undoped and Er3+-doped lead silicate glass
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Three-body potential modeling of undoped and Er3+-doped lead silicate glass

机译：未掺杂和掺Er3 +的硅酸铅玻璃的三体势模型

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Molecular dynamics simulations (MD) using a three-body potential model was used to simulate the structure of undoped and Er3+-doped lead silicate glass (PbO . SiO2). The structures of the doped and undoped glasses v. ere analyzed and the results were compared to those found experimentally using X-ray diffraction, nuclear magnetic resonance (NMR), and EXAFS. The simulations showed the presence of two networks. one in which silicate tetrahedra are present and the other in which lead-oxygen polyhedra form a continuous secondary network. Simulations of the Er3+-doped lead silicate glass showed that the Er3+ ions are found in the lend network. Erbium-erbium clustering was observed at concentrations greater than or equal to 2.0% Er3+. (C) 1997 Elsevier Science B.V.
机译：使用三体电势模型的分子动力学模拟（MD）用于模拟未掺杂和掺Er3 +的硅酸铅玻璃（PbO。SiO2）的结构。分析了掺杂和未掺杂玻璃的结构，并将结果与​​使用X射线衍射，核磁共振（NMR）和EXAFS实验发现的结果进行了比较。仿真表明存在两个网络。一种在其中存在硅酸四面体，另一种在其中铅-氧多面体形成连续的二级网络。掺Er3 +的硅酸铅玻璃的模拟表明，在借出网络中发现了Er3 +离子。在浓度大于或等于2.0％Er3 +时观察到b- cluster簇。 （C）1997年Elsevier Science B.V.

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