Computational Studies of Solid Electrolytes

该奖项支持计算研究，软件开发和教育，旨在调查用于锂和钠电池的材料的性能。这项研究的灵感和动机是社会需要保护地球资源，寻找新的和完善现有的可持续和有效的技术，以发展生产和健康的生活方式。在实现这一目标的小范围内，这项基础研究工作可能会对储能设备的发展产生积极影响。特别是，全固态电池技术的最新发展在提高可充电电池的稳定性和效率方面显示出越来越大的前景。这些技术进步依赖于基础研究，重点是了解基本材料过程，并开发计算工具来可靠地建模和分析它们。 具体来说，这项研究提供了几种材料，电解质，使锂或钠离子在电池电极之间流动的详细研究。PI旨在优化这些电解质的稳定性，包括其本体形式及其与纯锂或钠电极（更具体地说，阳极）的界面。 这项工作依赖于使用几个公共领域的软件包，可用于计算，以预测材料的性能。这些软件工具实现了被称为密度泛函理论和密度泛函微扰理论的正式理论。 工作的一个组成部分是致力于进一步开发和扩展被材料研究界广泛使用的软件工具。在材料研究和计算技术领域教育学生是该项目的重要组成部分。该项目还包括学生和教师的活动，旨在满足社会对能源效率和可持续性的需求，例如评估一次性电池的可回收性。技术概述该项目支持计算研究和教育，重点是开发用于能量存储的材料，特别是全固态可充电电池。这项工作涉及使用和开发计算建模工具，以可靠地预测和解释材料的详细特性，特别是它们在电池运行期间的稳定性和离子电导率。这项工作的重点是设计用于锂或钠阳极的固态电解质材料。 具体而言，几个固态电解质系统和它们的界面将被检查，以确定其稳定性作为温度的函数，在谐波声子近似，使用密度泛函理论和密度泛函微扰理论，使用ABINIT和量子ESSEMO代码。 这项研究将继续以前在锂和硫代磷酸钠方面的赠款，并将研究新的候选电解质材料家族，可能是硼酸盐和硼酸盐。这项研究将与一位实验家合作进行。 有前途的电解质将进一步分析其离子电导率，使用第一性原理分子动力学techniques.包括在这项工作是进一步发展的ATOMPAW代码用于生成原子数据集，用于几个电子结构代码，如ABINIT和QUANTUM ESSEMO。 例如，在“广义密度泛函”方法中，将在原子求解器中实现所谓的元GGA交换相关泛函的自洽处理，以生成与元GGA处理一致的原子数据集。工作的一个组成部分致力于进一步开发和扩展这些社区软件工具。在材料研究和计算技术领域教育学生是该项目的重要组成部分。该项目还包括学生和教师的活动，旨在解决能源效率和可持续性方面的社会需求，例如评估一次性电池的可回收性。该奖项反映了NSF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。

NONTECHNICAL SUMMARYThis award supports computational research, software development, and education aimed to investigate the properties of materials for use in lithium and sodium batteries. The inspiration and motivation for this research is the societal need to preserve the resources of the planet and to find new and refine existing sustainable and efficient technologies to develop productive and healthy lifestyles. In small measure toward this goal, it is likely that this basic research effort will have a positive impact on the development of energy storage devices. In particular, recent developments in all-solid-state battery technology shows increasing promise in terms of improving the stability and efficiency of rechargeable batteries. These technological advances depend on performing basic research focused on understanding fundamental materials processes and on developing computational tools to reliably model and analyze them. Specifically, this research provides a detailed study of several materials, electrolytes, that enable lithium or sodium ions to flow between the battery electrodes. The PI aims to optimize the stability of these electrolytes, both their bulk forms and their interfaces with pure lithium or sodium electrodes, more specially, anodes. This work relies on using several public domain software packages that can be used for computation to predict the properties of materials. These software tools implement formal theories known as density functional theory and density functional perturbation theory. A component of the work is devoted to further develop and extend software tools that are widely used by the materials research community. Educating students in the field of materials research and in computational techniques is an essential component of the project. This project also includes student and faculty activities aimed to address societal needs with respect to energy efficiency and sustainability, for example assessing the recyclability of single-use batteries.TECHNICAL SUMMARYThis project supports computational research and education focusing on the development of materials for energy storage, particularly all-solid-state rechargeable batteries. The work involves using and developing computational modeling tools to reliably predict and explain the detailed properties of the materials, particularly their stability and ionic conductivity during battery operations. The work focuses on solid state electrolyte materials designed to work with Li or Na anodes. Specifically, several solid-state electrolyte systems and their interfaces will be examined in order to determine their stability as a function of temperature in the harmonic phonon approximation, using density functional theory and density functional perturbation theory using the ABINIT and QUANTUM ESPRESSO codes. The study will continue work from previous grants on lithium and sodium thiophosphates and will examine new families of candidate electrolyte materials, possibly borates and boracites. The research will be carried out in collaboration with an experimentalist. The promising electrolytes will be further analyzed in terms of their ionic conductivities using first principles molecular dynamics techniques.Included in this work is the further development of the ATOMPAW code used to generate atomic datasets for use in several electronic structure codes such as ABINIT and QUANTUM ESPRESSO. For example, within the “generalized density functional” methodology, a self-consistent treatment of the so-called meta-GGA exchange-correlation functionals will be implemented in the atomic solver in order to generate atomic datasets consistent with the meta-GGA treatment.A component of the work is devoted to further develop and extend these community software tools. Educating students in the field of materials research and in computational techniques is an essential component of the project. This project also includes student and faculty activities aimed to address societal needs with respect to energy efficiency and sustainability, for example assessing the recyclability of single-use batteries.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.