Materials World Network: An International Collaborative Educational and Research Program in the Study of Mixed Glass Former Phenomena in Materials

混合玻璃的前驱效应是我们普遍理解玻璃中离子输运的一个关键问题，它表现在两种网络形成物(例如硅酸盐和硼酸盐)混合时离子电导率的显著增加。它对于优化玻璃材料中的离子导电性至关重要，并被用于各种电化学设备，如电池、化学传感器、智能窗或超级电容器。本项目旨在从多尺度的角度对混合玻璃前向效应有一个基本的理论理解。从原子团簇组态的电子结构计算出发，计算了具有代表性的混合玻璃成型体体系势能模型的参数，并将其用于材料的分子动力学模拟。这些模拟被用来确定离子位置和扩散路径以及它们的能量特性，最后被用来发展适合于移动离子跳跃动力学的粗粒度模型。与美国和欧洲的领先专家的密切合作将使我们能够通过与X射线和中子散射以及相应的反向蒙特卡罗结构、拉曼和红外光谱、核磁共振研究、阻抗光谱和示踪剂扩散测量的结果进行详细比较来验证建模。

The mixed glass former effect represents a key problem for our general understanding of ion transport in glasses and manifests itself in a strong rise of the ionic conductivity upon mixing of two network formers, as, for example, silicate and borate. It is of crucial importance for optimizing ionic conductivities in glassy materials and is exploited in various electrochemical devices such as batteries, chemical sensors, smart windows or super-capacitors. This project aims at a fundamental theoretical understanding of the mixed glass former effect based on a multi-scale approach. Starting from electronic structure calculations of atomic cluster configurations, parameters for potential models of representative mixed glass former systems are calculated and subsequently used in molecular dynamics simulations of the materials. These simulations are then applied to determine ionic sites and diffusion pathways and their energetic characteristics, which finally are used for the development of suitable coarse-grained models for the hopping dynamics of the mobile ions. The close collaboration with leading experts in the US and Europe will allow us to validate the modeling by detailed comparison with results from X-ray and neutron scattering and corresponding Reverse Monte Carlo structures, from Raman and infrared spectroscopy, from NMR studies, from impedance spectroscopy, and from tracer diffusion measurements.