The structural transformation and diffusion mechanism of lithium-silicate melt is carried by molecular dynamics method. In order to investigate the nature of the pressure-induced structural transformations, the pair radial distribution function (PRDF), distribution of SiO[Formula: see text], OSi[Formula: see text] and LiO[Formula: see text] coordination units, bond angle distribution (BAD) and bond distance distribution (BDD) are analyzed. The investigation reveals that there is a structural transformation in the structure of lithium-silicate. The addition of alkali oxides results in the formation of nonbridging oxygens (NBOs) by disruption of the Si–O network and it has a slight effect on the topology of SiO[Formula: see text] and OSi[Formula: see text] units. Furthermore, we show that the diffusion of network-former atom in lithium-silicate melt is anomaly and Li atoms have significantly faster diffusion rate than those of oxygen or silicon atoms. Therefore, there is an existence of two diffusion mechanisms in lithium-silicate.

中文翻译：

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压力对硅酸锂熔体结构转变和扩散机制的影响：分子动力学模拟

硅酸锂熔体的结构转变和扩散机理是通过分子动力学方法进行的。为了研究压力引起的结构转变的性质，对径向分布函数 (PRDF)、SiO[公式：见正文]、OSi[公式：见正文]和 LiO[公式：见正文]的配位单元的分布，分析键角分布（BAD）和键距分布（BDD）。研究表明，硅酸锂的结构发生了结构转变。碱金属氧化物的添加导致通过破坏 Si-O 网络形成非桥接氧 (NBO)，并且对 SiO[公式：参见文本] 和 OSi[公式：参见文本] 单元的拓扑结构有轻微影响。此外，我们表明，在硅酸锂熔体中，网络形成原子的扩散是异常的，锂原子的扩散速度明显快于氧原子或硅原子。因此，在硅酸锂中存在两种扩散机制。