First Principles Simulations of Battery Materials

该奖项支持计算和理论研究和教育，解决了固体而不是液体或聚合物电解质在电池设计中的潜在用途。 固体电解质被认为是液体和聚合物电解质的有效替代品，其可能具有更大的过热倾向。该研究最初集中在与实验开发的LiPON电解质相关的良好表征的晶体系统上。从这些研究中获得的知识对于解决在计算上更具挑战性的任务，即对电池以及许多相关技术具有直接商业利益的玻璃态进行建模至关重要。第二个研究方向侧重于现有计算工具的进一步发展，以更好地模拟依赖于多价过渡金属的阴极材料。为了解决100 meV精度的内在需求，优化的有效势方法将得到改进，使得所得到的波函数的空间范围没有与自相互作用误差相关的不确定性，自相互作用误差是密度泛函理论标准近似的固有误差。 在更高层次的理论中使用这些波函数改进了与电池功率直接相关的能量差的预测。这一倡议正在一个框架内进行，有效地连接到目前的努力，包括精确的交换和轨道相关的方法，以相关到计算理论，算法类似于密度功能代码。开发被实施到至少一个标准共享通用电子结构代码中，该代码被广泛使用，并且是计算材料研究社区的网络基础设施的一部分。这项研究可能会导致更安全的电池，具有更长的寿命和更高的效率，并且在功率重量比方面进行了优化。 该研究还将为计算材料科学的发展提供总体改进，并通过教育计划帮助培养下一代科学家。非技术性总结：该奖项支持计算和理论研究和教育，将应用计算机和先进的理论和材料模型，以帮助详细了解电池技术的材料以及发现和设计新材料。便携式可充电电池的需求在各种应用中迅速增长，相应地，开发成本有效和可靠的电池技术的动机越来越大。虽然经济学、实验和市场营销继续为成功的电池设计做出贡献，但这些技术方法可以从基础研究中获得的新见解中进一步发展，这些基础研究是从以前无法获得的计算方法中获得的。该计划采用两条研究轨道，旨在通过详细的计算机模拟增强对现代可充电电池相关材料的基本理解。 第一个研究轨道使用各种计算技术来研究固体电解质材料的结构，离子导电性和稳定性。第二个研究方向侧重于现有计算工具的进一步发展，以更好地模拟依赖于多价过渡金属的阴极材料

TECHNICAL SUMMARY:This award supports computational and theoretical research and education that addresses the potential use of solid, rather than liquid or polymer, electrolytes for battery design. Solid electrolytes are thought to be an efficacious alternative to the liquid and polymer electrolytes which may have a greater propensity toward over-heating. The research initially focuses upon well-characterized crystalline systems related to the LiPON electrolytes that have been experimentally developed. Knowledge garnered from these studies is essential for tackling the computationally more challenging task of modeling the glassy forms which have immediate commercial interest in batteries as well as in a number of related technologies. The second research track focuses on the further development of existing computational tools to better model the cathode materials which rely on multivalent transition metals. To address the intrinsic need for 100meV accuracy, the optimized effective potential method will be improved so that the spatial extent of the resulting wavefunctions are devoid of uncertainties associated with the self-interaction error that is intrinsic to standard approximations to the density-functional theory. Use of these wavefunctions in higher level theories improves prediction of energy differences which are directly related to battery power. This initiative is being carried out within a framework that efficiently connects to current efforts to include exact exchange and orbital-dependent approaches to correlation into computational theories that are algorithmically similar to that of density-functional codes. Developments are implemented into at least one standard shared general purpose electronic structure code that is widely used and is part of the cyberinfrastructure of the computational materials research community.This research may lead to safer batteries with longer life and higher efficiency that are optimized with respect to power-weight ratios. The research will also provide general improvements to the state of computational materials science and aid in training the next generation of scientists through the educational initiatives.NON-TECHNICAL SUMMARY:This award supports computational and theoretical research and education that will apply computers and advanced theories and models of materials to aid in the detailed understanding of materials for battery technologies and in the discovery and design of new materials.The need for portable rechargeable batteries is rapidly growing in a wide variety of applications and correspondingly, there is growing incentive to develop cost-effective and reliable battery technology. While economics, experiment and marketing continue to contribute to successful battery designs, such technological approaches can grow further from new insights gleaned from basic research resulting from previously unavailable computational methods. This initiative employs two research tracks with a goal toward enhancing basic understanding of materials related to modern rechargeable batteries through detailed computer simulation. The first research track uses a variety of computational techniques to study the structures, ionic conductivity, and stability of solid electrolyte materials. The second research track focuses on the further development of existing computational tools to better model the cathode materials which rely on multivalent transition metals