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

混合玻璃原效应代表了我们对玻璃中离子传输的一般理解的一个关键问题，并表现在两种网络形成物混合时离子电导率的强烈上升，例如，硅酸盐和硼酸盐。它对于优化玻璃材料中的离子电导率至关重要，并被用于各种电化学器件，如电池、化学传感器、智能窗口或超级电容器。本项目旨在基于多尺度方法对混合玻璃原效应进行基本的理论理解。从原子团簇构型的电子结构计算出发，计算了具有代表性的混合玻璃原体系的势模型参数，并将其用于材料的分子动力学模拟。然后应用这些模拟来确定离子位置和扩散途径及其能量特征，最后用于开发适合的移动离子跳跃动力学的粗粒度模型。与美国和欧洲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结果的详细比较来验证模型。

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.