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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 >Investigation of ion-exchange 'stuffed' glass structures by molecular dynamics simulation
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Investigation of ion-exchange 'stuffed' glass structures by molecular dynamics simulation

机译：通过分子动力学模拟研究离子交换“填充”玻璃结构

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摘要

Molecular dynamics simulations were used to examine ion-exchange 'stuffed' glass structures by substitution of Na~+ ions with K~+ ions in xNa_2O·(100 - x)SiO_2, x = 9, 16, and 23 mol%. After substitution, relaxation was performed under varied boundary conditions, including NVT and NPT ensembles. Structural features of stuffed glasses were compared with those of the host glass and of the as-formed, compositionally- equivalent potassium silicate glass. Stuffing K+ ions had oxygen coordination number near that of the as-formed potassium silicate. Ion-exchange stuffed glasses were topologically confined, showing little Qn distribution or ring size distribution change compared to the host glass. Intertetrahedral re-orientation occurred to bear some of the network strain. Resulting molar volume change of ion-exchange stuffed systems was 58-67% of the difference between the as-formed sodium silicate host and the as-formed end-member potassium silicate glass. This accounted for a portion of the reduced experimental surface compression observed during ion exchange relative to that expected from the linear elastic suppression of the difference of as-melted molar volumes.
机译：通过在xNa_2O·（100-x）SiO_2，x = 9、16和23 mol％中用K〜+离子取代Na〜+离子，使用分子动力学模拟来检查离子交换的“填充”玻璃结构。取代后，在包括NVT和NPT乐团在内的各种边界条件下进行松弛。将填充玻璃的结构特征与主体玻璃以及所形成的等价的硅酸钾玻璃的结构特征进行了比较。填充的K +离子的氧配位数接近形成的硅酸钾。离子交换填充玻璃在拓扑上受到限制，与主体玻璃相比，Qn分布或环尺寸分布几乎没有变化。四面体间的重新定向承担了一些网络压力。所得离子交换填充系统的摩尔体积变化为原形硅酸钠主体与原形端成员硅酸钾玻璃之间差异的58-67％。相对于从线性弹性抑制熔融态摩尔体积差异所预期的结果，这说明了离子交换过程中观察到的实验表面压缩降低的一部分。

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