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

材料世界网络：研究材料中混合玻璃前体现象的国际合作教育和研究计划

基本信息

批准号：
44603514
负责人：
Professor Dr. Philipp Maass
金额：
--
依托单位：
Department of Materials Science and Engineering
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2007
资助国家：
德国
起止时间：
2006-12-31 至 2010-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/44603514?language=en
关键词：
Materials World Network International Collaborative

项目摘要

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.

混合玻璃形成剂效应代表了我们对玻璃中离子传输的一般理解的关键问题，并且表现为两种网络形成剂（例如硅酸盐和硼酸盐）混合后离子电导率的强烈上升。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设备，如电池，化学传感器，智能窗或超级电容器。该项目旨在基于多尺度方法对混合玻璃成形器效应进行基本的理论理解。从原子团簇配置的电子结构计算开始，计算代表性的混合玻璃前体系统的潜在模型的参数，随后用于材料的分子动力学模拟。这些模拟，然后应用于确定离子的网站和扩散途径和它们的能量特性，这最终是用于开发合适的粗粒度模型的移动的离子的跳跃动力学。通过与美国和欧洲领先专家的密切合作，我们将能够通过与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、NMR研究、阻抗谱和示踪剂扩散测量的结果进行详细比较来验证建模。