Computational Studies of Solid Electrolytes

非技术性总结该奖项支持旨在研究候选固态电池材料的计算研究、软件开发和教育。即使在大众媒体上，世界范围内对改进储能技术的需求也得到了很好的认识。在实现这一目标的许多有希望的方法中，开发全固态电池可以提高许多能量存储技术的效率和可靠性。对电池材料的计算研究不仅有助于理解已知材料的各种性质，而且还有助于预测新材料和模拟离子在电池内传输的可能机制。因此，它们对实验工作和电池本身的实施起着重要的辅助作用。在这个项目中，PI和她的团队将使用在公共领域软件中实施的最先进的计算方法来详细检查几个有希望的电解液材料家族。该项目的第二个重点是进一步开发社区广泛使用的软件工具，以实现准确和高效的材料建模。最后，在材料研究和计算技术领域对研究生和本科生的教育也是该项目的一个同样重要的组成部分。技术总结该奖项支持旨在研究候选固态电池材料的计算研究、软件开发和教育。固态电池相关材料的基础研究为探测、测试、提炼和扩展最先进的材料模拟理论和工具的协作研究提供了挑战。特别是，固体电解质形成了一大类不同的材料，其有趣的性质可以在其基电子态内进行合理的建模，并与实验测量结果进行比较。这个项目的第一个推力是一系列锂离子导电(硫代)硼铁矿，无论有没有铝替代。这些材料的特点是具有高度对称性的骨架材料，形成有利于锂离子导电的空洞结构。挑战在于了解单个粒子和集体粒子运动中离子传导的可能机制。PI和她的团队还将在实验合作的帮助下详细研究其他离子导电材料。这个项目的第二个重点是继续更新PI的ATOMPAW软件，该软件被社区广泛使用，以适应密度泛函的新发展，特别是那些同时利用电子密度和电子动能密度的软件。最后，在材料研究和计算技术领域对研究生和本科生的教育是该项目的一个同样重要的组成部分。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

NONTECHNICAL SUMMARYThis award supports computational research, software development, and education aimed at investigating candidate solid state battery materials. The world-wide need for improved energy storage technologies is well recognized even in the popular press. Among the many promising approaches toward this goal is the development of all-solid-state batteries which can increase the efficiency and reliability for many energy storage technologies. Computational studies of battery materials can not only help in understanding various properties of known materials, but they can also help in the prediction of new materials and model likely mechanisms of how ions are transported inside batteries. Thus, they serve as an important aid to experimental work and to the implementation of the batteries themselves. In this project, the PI and her team will employ state-of-the art computational methods implemented in public domain software to make a detailed examination of several promising families of electrolyte materials. A second thrust of this project is focused on further development of software tools that are widely used by the community to allow accurate and efficient modeling of materials. Finally, educating graduate and undergraduate students in the field of materials research and in computational techniques is an equally essential component of this project.TECHNICAL SUMMARYThis award supports computational research, software development, and education aimed at investigating candidate solid state battery materials. Basic research on solid-state battery-related materials provides a challenge for collaborative research on probing, testing, refining, and extending the state-of-the-art in materials simulation theory and tools. In particular, solid electrolytes form a large and diverse class of materials whose interesting properties can be reasonably modeled within their ground electronic states and compared with experimental measurements. The first thrust of this project is on a family of lithium ion conducting (thio)boracites with and without aluminum substitution. These materials are characterized by a framework backbone material of high symmetry which forms a void structure conducive to Li ion conduction. The challenge is to understand likely mechanisms for ion conduction in terms of single particle and collective particle motions. The PI and her team will also examine in detail additional ion conducting materials with the help of experimental collaborations. The second thrust of this project is focused on continuing to update the PI's ATOMPAW software that is widely used by the community to accommodate new developments in density functionals, specifically those which make use of both the electron density and the electron kinetic energy density. Finally, educating graduate and undergraduate students in the field of materials research and in computational techniques is an equally essential component of the project.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.