Multiscale Modeling of Aging Mechanisms in Energy Storage Materials

The National Defense Authorization Act for Fiscal Year (FY) 2015 and the Department of Defense (DoD) Appropriations Act for 2015 allocated $23.8M to assist Historically Black Colleges and Universities and Minority-Serving Institutions (HBCU/MI). The program aims to (a) enhance research programs and capabilities in scientific and engineering disciplines critical to the national security functions of DoD; (b) enhance the capacity of HBCU/MI to participate in defense research programs and activities; and (c) increase the number of graduates, including underrepresented minorities, in fields of science, technology, engineering, and mathematics (STEM) that are important to the national defense mission. The FY 2015 DoD HBCU/MI Research and Education Program Broad Agency Announcement (BAA) solicited proposals from single investigators at HBCUs and MIs for basic research in scientific areas important to one or more of the three defense research offices, namely: Army Research Office (ARO); Office of Naval Research (ONR); and the Air Force Office of Scientific Research (AFOSR). In addition to supporting research for a 36-month period, each grant will support up to four students with tuition, stipends, fees, and other justified expenses. The principal investigator (PI), Dr. Gang Lu, will explore fundamental knowledge required to understand and mitigate aging processes in energy storage materials by means of first-principles based multiscale modeling. The goal is to elucidate aging mechanisms underlying gradual and/or rapid deterioration of the energy storage materials, and to provide crucial insights that could potentially transform materials discovery and development for electrochemical energy storage. Understanding, predicting, and controlling these aging processes is an important research area that has not received the level of attention and focused effort that it deserves. Therefore the primary objective of this project is to bridge this wide knowledge gap from a fundamental vantage point. Building on his expertise in multiscale modeling, the PI will investigate the deterioration and failure mechanisms of the energy storage materials by linking the atomistic structures and processes to the macroscopic chemical, mechanical and transport properties. The outcome of the project is: (1) the elucidation of fundamental aging processes that contribute to long-term performance degradation and eventual failure; (2) the development of strategies to predict and retard the aging processes and to prevent catastrophic failure of energy storage systems. The PI will focus on revealing fundamental mechanisms in a few chosen model materials in Lithium-ion batteries although the insights and approaches can be translated to other cell chemistries and materials. The computational methodologies and tools developed in the project are expected to be general and will have a broad applicability in electrochemical materials. The project includes the fundamental study on the aging of electrodes, electrolytes and their interfaces. The project is ambitious, but if successful, it could lead to breakthroughs in the development of safe, reliable, long-lifecycle and high-performance energy storage systems that are crucial to the DoD missions.