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Title: Multiscale modeling and characterization for performance and safety of lithium-ion batteries

Lithium-ion batteries are highly complex electrochemical systems whose performance and safety are governed by coupled nonlinear electrochemical-electrical-thermal-mechanical processes over a range of spatiotemporal scales. Gaining an understanding of the role of these processes as well as development of predictive capabilities for design of better performing batteries requires synergy between theory, modeling, and simulation, and fundamental experimental work to support the models. This paper presents the overview of the work performed by the authors aligned with both experimental and computational efforts. In this paper, we describe a new, open source computational environment for battery simulations with an initial focus on lithium-ion systems but designed to support a variety of model types and formulations. This system has been used to create a three-dimensional cell and battery pack models that explicitly simulate all the battery components (current collectors, electrodes, and separator). The models are used to predict battery performance under normal operations and to study thermal and mechanical safety aspects under adverse conditions. This paper also provides an overview of the experimental techniques to obtain crucial validation data to benchmark the simulations at various scales for performance as well as abuse. We detail some initial validation using characterization experiments such as infrared andmore » neutron imaging and micro-Raman mapping. In addition, we identify opportunities for future integration of theory, modeling, and experiments.« less
Authors:
; ; ; ; ; ; ;  [1] ; ;  [2]
  1. Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
  2. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
Publication Date:
OSTI Identifier:
22494753
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; BENCHMARKS; ELECTROCHEMISTRY; LITHIUM ION BATTERIES; LITHIUM IONS; NONLINEAR PROBLEMS; PERFORMANCE; SIMULATION; THREE-DIMENSIONAL CALCULATIONS; VALIDATION