Abstract

The diffusion coefficients of Li⁺ and Na⁺ ions in glass and glass-forming melts of lithium and sodium niobium phosphates, which are in satisfactory agreement with the experimental data available in the literature, are obtained by the molecular dynamics method. The nonlinear change in the migration parameters (manifestation of the mixed alkali effect) is confirmed at the equivalent replacement of Li⁺ ions by Na⁺ ions in this system. The analysis of the radial pair correlation functions demonstrates an increased formation of lithium-sodium ionic pairs in bimetallic compositions, responsible for manifestation of the mixed alkali effect.

中文翻译：

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铌酸锂钠和磷酸钠钠在玻璃和玻璃成型熔体中的离子迁移和混合碱效应的表现形式

摘要

通过分子动力学方法获得了Li ⁺和Na ⁺离子在玻璃和磷酸锂铌酸钠和钠形成玻璃的熔体中的扩散系数，与文献中提供的实验数据令人满意地吻合。在该系统中，当用Na ⁺离子等效取代Li ⁺离子时，证实了迁移参数的非线性变化（混合碱效应的表现）。径向对相关函数的分析表明，双金属成分中锂-钠离子对的形成增加，这是混合碱效应的体现。