Computational Studies of Solid Electrolytes

固体电解质的计算研究

• 批准号: 2242959
• 负责人: Natalie Holzwarth
• 金额: $ 18.64万
• 依托单位: Wake Forest University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2023
• 资助国家: 美国
• 起止时间: 2023-04-01 至 2025-03-31
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2242959&HistoricalAwards=false
• 关键词: Computational; Studies; Solid; Electrolytes

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.

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。即使是大众媒体也充分认识到世界范围内对改进储能技术的需求。在实现这一目标的许多有希望的方法中，全固态电池的发展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理解已知材料的各种特性，而且还有助于预测新材料和模拟离子在电池内运输的可能机制。因此，它们对实验工作和电池本身的实现起到了重要的辅助作用。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被社区广泛使用的软件工具，以实现准确和有效的材料建模。最后，在材料研究和计算技术领域教育研究生和本科生也是这个项目的重要组成部分。该奖项支持计算研究、软件开发和旨在调查候选固态电池材料的教育。固态电池相关材料的基础研究为探索、测试、改进和扩展材料模拟理论和工具的最新技术的合作研究提供了挑战。特别是，固体电解质形成了一个庞大而多样的材料类别，其有趣的特性可以在其基电子状态下合理地建模，并与实验测量结果进行比较。该项目的第一个重点是具有和不具有铝替代的锂离子导电（硫）硼酸盐家族。这些材料的特点是具有高度对称的骨架骨架材料，形成有利于锂离子传导的空隙结构。挑战在于理解离子传导的可能机制，即单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检查其他离子导电材料。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，以适应密度函数的新发展，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进行教育也是该项目的重要组成部分。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。