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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 >Structural characterization of neodymium containing glasses by molecular dynamics simulation
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Structural characterization of neodymium containing glasses by molecular dynamics simulation

机译：含钕玻璃的分子动力学模拟表征

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摘要

Structural characterization of neodymium containing glasses was performed by using molecular dynamic simulations. Chemical and physical properties of glasses are strongly related to the local environment of the different ions constituting the three dimensional network. In rare earth containing glasses the modifications of the basic structural units and the physical properties of the host material strongly depend on the rare earth ion content. In this work molecular dynamic simulations (MD) have been used to characterize the structural modification induced by the Nd3+ addition into a silicate glasses. The increase of the NBO species in the glass structure has been observed as a results of the increasing Nd2O3 content. This results compare well with the experimental evidences that indicates the glass depolymerization promoted by the neodymium addition. The structural length scale associated with the rare earth clustering process, experimentally observed, have been also investigated. MD results reveals the presence of Nd-O-Nd linkages which indicate the possibility of the rare earth cations to clusterize in the glass network. The presence of Nd3+ rich regions promotes the concentration quenching phenomena that are associated to the drastic changes in the glass amplification efficiency experimentally observed for neodymium containing glasses. (c) 2005 Elsevier B.V. All rights reserved.
机译：含钕玻璃的结构表征是通过分子动力学模拟进行的。玻璃的化学和物理性质与构成三维网络的不同离子的局部环境密切相关。在含稀土的玻璃中，基本结构单元和基质材料的物理性质的改变在很大程度上取决于稀土离子的含量。在这项工作中，分子动力学模拟（MD）已用于表征由Nd3 +添加到硅酸盐玻璃中引起的结构改性。由于增加的Nd2O3含量，已观察到玻璃结构中NBO种类的增加。该结果与表明钕添加促进玻璃解聚的实验证据相比较。还对实验观察到的与稀土团簇过程相关的结构长度尺度进行了研究。 MD结果揭示了Nd-O-Nd键的存在，这表明稀土阳离子在玻璃网络中聚集的可能性。 Nd3 +富集区域的存在促进了浓度猝灭现象，该现象与含钕玻璃的实验观察到的玻璃放大效率的急剧变化有关。 （c）2005 Elsevier B.V.保留所有权利。

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