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原文传递 Multiscale Modeling of Aging Mechanisms in Energy Storage Materials.

题名：	Multiscale Modeling of Aging Mechanisms in Energy Storage Materials.
作者：	Lu, G.
关键词：	Multiscale modeling, Aging (materials), Energy storage, Chemical properties, Mechanical properties, Transport properties, Lithium ion batteries, Lithium, Strain (mechanics), Diffusion, Density functional theory, Lithium niobates, Electrodes, Energy storage materials, Lib (lithium ion batteries), Charge compensation, Structural stability, Li (lithium), Li diffusion, Dft (density functional theory), Neb (nudged elastic band), Neb method, Linbo2, Electrode materials, Nanbo2, Nib (na-ion batteries), Na (sodium), Dos (density of states)
摘要：	Major Goals: In this project, the PI 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. In this project, 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.
报告类型：	科技报告