DMREF: Design of Sodium-Ion Solid Electrolytes through Calculations, Data Mining and Experiments

可充电锂离子电池是当今消费电子产品中能量存储的主要形式，并且越来越多地在汽车、电网存储和其他大规模应用中找到应用。近年来，人们对锂的潜在丰度和成本的担忧，以及新材料发现的令人兴奋的可能性，导致人们对钠离子电池作为一种潜在的更便宜和更丰富的替代品的兴趣复苏。然而，钠离子技术的商业可行性仍然取决于合适的电解质的发现。这个设计材料革命和工程我们的未来（DMREF）奖支持一个综合的材料设计工作，旨在寻找合适的钠离子固体电解质，可以实现一个更安全，更便宜的储能替代品。这项研究是一个多学科的努力结合量子力学，软件工程，数据挖掘，制造，电化学和材料科学。该研究还将创建开放的科学软件，以刺激材料创新，扩大研究中代表性不足的群体的参与，并对工程教育产生积极影响。钠离子可充电电池是锂离子电池的潜在更便宜，更丰富的替代品。然而，在钠离子化学在商业上可行之前，电解质开发中的重大挑战仍然必须被克服。本研究的目的是设计和优化新型钠超离子导体电解质，使其能够实现更便宜，更安全的可充电电池。该研究将开发一个高通量计算框架，以自动化感兴趣的属性的第一原理计算，包括Na+电导率和电化学稳定性，以及处理真正“大”材料数据的数据管理策略。数据挖掘技术将用于阐明结构-化学-性质关系，并确定支持快速Na+传导的结构和化学性质。然后将合成确定的新型钠快离子导体，并使用电化学阻抗谱，对分布函数分析和其他方法进行表征。最后，由于晶间界面和电极-电解质界面可以对电解质性能产生显著影响，因此将进行模型引导的界面工程努力以优化最有前途的钠超离子导体候选物。

Rechargeable lithium-ion batteries are today the dominant form of energy storage in consumer electronics, and are increasingly finding applications in automotive, grid storage and other large-scale applications. In recent years, concerns about the potential abundance and cost of lithium, as well as the exciting possibilities of novel materials discovery, have led to a revival of interest in sodium-ion batteries as a potentially cheaper and more earth-abundant alternative. However, the commercial viability of sodium-ion technology still hinges on the discovery of suitable electrolytes. This Designing Materials to Revolutionize and Engineer our Future (DMREF) award supports an integrated materials design effort aimed at finding suitable sodium-ion solid electrolytes that can enable a safer, cheaper energy storage alternative. This research is a multi-disciplinary effort combining quantum mechanics, software engineering, data mining, manufacturing, electrochemistry, and materials science. The research will also create open scientific software to spur materials innovation, broaden participation of underrepresented groups in research and positively impact engineering education.Sodium-ion rechargeable batteries are a potentially cheaper and more abundant alternative to lithium-ion batteries. However, significant challenges in electrolyte development must still be surmounted before sodium-ion chemistry is commercially viable. This aim of this research is to design and optimize novel sodium superionic conductor electrolytes that can enable cheaper, safer rechargeable batteries. The research will develop a high-throughput computational framework to automate first principles calculations of properties of interest, including Na+ conductivity and electrochemical stability, and a data management strategy to handle truly "big" materials data. Data mining techniques will be used to elucidate structure-chemistry-property relationships and to identify structures and chemistries that support fast Na+ conduction. Novel sodium superionic conductors identified will then be synthesized and characterized using electrochemical impedance spectroscopy, pair distribution function analysis and other methods. Finally, as the intergranular interface and electrode-electrolyte interface can have a significant impact on electrolyte performance, a model-guided interfacial engineering effort will be conducted to optimize the most promising sodium superionic conductor candidates.