Computational studies of solid electrolytes

从微型设备到电动汽车到可再生能源的储能，开发稳定而高效的电池是一项重要的社会需求，可以受益于材料基础研究的成果。当前电池技术的改进需要在组成正负电极的材料、离子物种通过的电解液材料、这些材料之间的界面以及集成电池本身方面进行创新。最近，在开发由全固态组件构成的电池方面取得了相当大的进展。与使用液体或凝胶电解液开发的电池相比，这些电池具有效率和稳定性优势。该奖项支持专注于使用各种计算技术来研究几种固体电解质系统及其与理想电极的界面的计算研究和教育。固体电解质晶体及其与电极材料的界面的计算机模拟将被用来识别理想的稳定和亚稳定材料的组成和结构，并建立控制其离子导电性的属性。由国际和平研究所和几名本科生和研究生组成的研究小组将与几个实验小组密切合作。在这种指导环境中，本科生将第一次接触科学方法，研究生将学习和发展他们作为科学家的职业生涯所需的基本技能和实践。技术总结该奖项支持开发和使用模拟方法制作逼真材料模型的计算研究和教育，重点是固体电解液及其与与所有固态电池开发相关的电极的界面。除了研究这些系统的平衡性质外，还将发展研究输运性质的模拟方法。与实验合作者的密切合作将为反复改进计算工具和加强对材料系统的理解提供机会。通过使用第一性原理模拟方法和经验势能分子动力学技术，这两种方法的最佳优势将被用来发展对真实电池系统的定量和定性理解。该项目还包括为首次接触科学方法的本科生和研究生提供教育和培训机会，这些学生将学习和发展他们作为科学家的职业生涯所需的基本技能和实践。

NON-TECHNICAL SUMMARYThe development of stable and efficient batteries for a variety of applications, ranging from micro devices to electric vehicles to energy storage from renewable sources, is an important societal need which can benefit from the results of basic research on materials. Improvements to current battery technology require innovations in the materials making up the positive and negative electrodes, the electrolyte materials through which ionic species moves, the interfaces between these materials, and the integrated battery itself. Recently, there has been considerable progress in developing batteries constructed with all solid state components. These have efficiency and stability advantages over batteries developed with liquid or gel electrolytes. This award supports computational research and education that focus on using a variety of computational techniques to study several solid electrolyte systems and their interfaces with ideal electrodes. Computer simulations of solid electrolyte crystals and their interfaces with electrode materials will be used to identify compositions and structures of ideal stable and metastable materials and to establish attributes which control their ionic conductivities. The research team composed of the PI and several undergraduate and graduate students will work in close collaboration with several experimental groups. In this mentoring environment, undergraduate students will receive their first exposure to scientific methods, and graduate students will learn and develop basic skills and practices needed for their professional careers as scientists.TECHNICAL SUMMARYThis award supports computational research and education on the development and use of simulation methods to make realistic models of materials, focusing on solid electrolytes and their interfaces with electrodes relevant to the development of all solid state batteries. In addition to studying the equilibrium properties of these systems, development of the simulation methods to study transport properties will also be pursued. Close collaboration with experimental collaborators will provide opportunities for iterative refinement of the computational tools and for enhanced understanding of the material systems. By using first principles simulation methods in tandem with empirical potential molecular dynamics techniques, the best strengths of the two approaches will be used to develop both a quantitative and qualitative understanding of the real battery systems. The project also includes educational and training opportunities for undergraduate students who will receive their first exposure to scientific methods, and for graduate students who will learn and develop basic skills and practices needed for their professional careers as scientists.