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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 >Molecular dynamics simulation of the structure and properties of lithium phosphate glasses
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Molecular dynamics simulation of the structure and properties of lithium phosphate glasses

机译：磷酸锂玻璃结构与性能的分子动力学模拟

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A new forcefield model was developed for the computer simulation of phosphate materials. The model provides a fundamental basis for the evaluation of phosphate glass structure and thermodynamics, and was used to perform molecular dynamics (MD) simulations of a series of lithium phosphate glass compositions (xLi(2)O . (1 - x)P2O5, 0 less than or equal to x less than or equal to 0.5). Microstructural features and thermodynamic properties, as well as their correlations with chemical compositions, were analyzed. An important structural feature observed for the phosphate glasses was the occurrence of ring structures that were related to the chemical composition. Relative stability of the ring structures with respect to the number of phosphate tetrahedra within the ring was investigated using molecular orbital calculations on various phosphate conformations of clusters. An increase in stability was observed as the ring size increases from two- to four-membered rings. A larger abundance of the smallest ring size, the 3-membered rings (P3O3), corresponds to the minimum of the glass transition temperature (T-g) in the lithium phosphate glass series (corresponding to the composition 0.2Li(2)O . 0.8P(2)PO(5)). The impact of these strained 3-membered rings, along with the changes in the Li-coordination environment, on determining the spectroscopic and thermodynamic properties of the phosphate glasses is discussed. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 38]
机译：开发了一种新的力场模型，用于磷酸盐材料的计算机模拟。该模型为评估磷酸盐玻璃的结构和热力学提供了基础，并用于执行一系列磷酸锂玻璃组合物（xLi（2）O。（1- x）P2O5，0的分子动力学（MD）模拟。小于或等于x小于或等于0.5）。分析了微结构特征和热力学性质，以及它们与化学组成的关系。磷酸盐玻璃观察到的重要结构特征是与化学组成有关的环结构的出现。使用关于簇的各种磷酸盐构象的分子轨道计算，研究了环结构相对于环中磷酸盐四面体的相对稳定性。随着环尺寸从二元环增加到四元环，观察到稳定性增加。最小的三环（P3O3）环的丰度较大，对应于磷酸锂玻璃系列中的玻璃化转变温度（Tg）的最小值（对应于0.2Li（2）O。0.8P （2）PO（5））。讨论了这些应变的三元环以及锂配位环境的变化对确定磷酸盐玻璃的光谱和热力学性质的影响。 （C）2000 Elsevier Science B.V.保留所有权利。 [参考：38]

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