Computational Studies of Solid Electrolytes

该奖项支持旨在调查候选固态电池材料的计算研究，软件开发和教育。世界范围内对改进的能量存储技术的需求即使在大众媒体上也得到了充分的认可。在实现这一目标的许多有前途的方法中，全固态电池的开发可以提高许多储能技术的效率和可靠性。电池材料的计算研究不仅有助于了解已知材料的各种特性，而且还有助于预测新材料，并为离子在电池内部传输的可能机制建模。因此，它们是实验工作和电池本身实施的重要辅助工具。在这个项目中，PI和她的团队将采用公共领域软件中实现的最先进的计算方法，对几种有前途的电解质材料家族进行详细检查。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，以实现材料的准确和有效建模。最后，教育研究生和本科生在材料研究领域和计算技术是一个同样重要的组成部分，这个project.Technical总结这个奖项支持计算研究，软件开发，和教育，旨在调查候选固态电池材料。固态电池相关材料的基础研究为探测、测试、改进和扩展材料模拟理论和工具的最新技术水平的合作研究提供了挑战。特别是，固体电解质形成了一个大的和不同的一类材料，其有趣的属性可以合理地模拟其基态电子状态，并与实验测量。该项目的第一个推力是一个家庭的锂离子导电（硫代）硼酸盐与铝取代和不。这些材料的特征在于形成有助于Li离子传导的空隙结构的高度对称的骨架骨架材料。挑战是要了解可能的机制，离子传导方面的单个粒子和集体粒子运动。 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传导材料。该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，特别是那些同时使用电子密度和电子动能密度的泛函。最后，在材料研究和计算技术领域教育研究生和本科生是该项目同样重要的组成部分。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估来支持。

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.