二硅酸锂熔体扩散机制的分子动力学模拟
Diffusion Mechanisms in Lithium Disilicate Melt by Molecular Dynamics Simulation
摘要：
在这项工作中，我们使用分子动力学模拟，它具有比其他模拟方法的优势，因为它可以跟踪实际的原子在材料中的重排，一旦施加一个现实的相互作用势的扩散机制。我们的扩散系数的模拟结果显示出良好的协议与实验。我们还表明，我们的系统服从著名的斯托克斯-爱因斯坦关系至少下降到1400 K，而弛豫和粘度之间的解耦发生在更高的温度。此外，对慢扩散原子动力学行为的分析揭示了动力学不均匀性的存在。
英文摘要：
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a realistic interaction potential is applied. Our simulation results of diffusion coefficients show an excellent agreement with experiments. We also demonstrate that our system obeys the famous Stokes-Einstein relation at least down to 1400 K, while a decoupling between relaxation and viscosity takes place at a higher temperature. Additionally, an analysis on the dynamical behavior of slow-diffusing atoms reveals explicitly the presence of dynamical heterogeneities.
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