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Modeling oxide glasses with Born-Mayer-Huggins potentials: Effect of composition on structural changes

机译:具有Born-Mayer-Huggins势的氧化物玻璃建模:组成对结构变化的影响

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摘要

Using Born-Mayer-Huggins potentials, a molecular dynamics model of a series of 5-oxide (SiO2, B2O3, Na2O, Al2O3, and ZrO2) glasses of various compositions was developed. The evolution of the glass structure according to the composition provides an overview of the behavior of each species. Some experimental observations were correctly reproduced, e.g., the gradual incorporation of the boron in the silicate network, the attraction of sodium atoms by four-coordinate boron, and the shorter distances between network formers and non-bridging oxygen atoms. Moreover, direct visualization of the structures reveals boron-enriched segregation zones in a composition containing no aluminum, as well as smaller regions comprising only aluminum atoms.
机译:利用Born-Mayer-Huggins势,建立了一系列各种组成的5氧化物(SiO2,B2O3,Na2O,Al2O3和ZrO2)玻璃的分子动力学模型。根据组成的玻璃结构的演变提供了每个物种的行为的概述。正确再现了一些实验观察结果,例如硼逐渐掺入硅酸盐网络,四配位硼吸引钠原子以及网络形成物与非桥连氧原子之间的距离更短。此外,结构的直接可视化揭示了在不含铝的成分中以及仅包含铝原子的较小区域中的富硼偏析区。

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