Computational Modeling and Simulation for Rechargeable Batteries
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Computational
Modeling and Simulation for Rechargeable Batteries
Gerbrand Ceder, Marc Doyle, Pankaj Arora, and Yuris Fuentes Abstract Computational modeling is playing an increasingly important role in materials research and design. At the system level, the impact of cell design, electrode thickness, electrode morphology, new packaging techniques, and numerous other factors on battery performance can be predicted with battery simulators based on complex electrochemical transport equations. Such simulation tools have allowed the battery industry to optimize the power and energy density that can be achieved with a given set of electrode and electrolyte materials. At the materials level, first-principles calculations, which can be used to predict properties of previously unknown materials ab initio, have now made it possible to design materials for higher capacity and better stability. The state of the art in computational modeling of rechargeable batteries is reviewed. Keywords: computational materials science, electrical properties, energy-storage materials, rechargeable lithium batteries.
Introduction Computational modeling is playing an increasingly important role in materials research and design. Its potential for increased efficiency and cost savings has caught the attention of industry, from small start-ups to Fortune 500 companies. Modeling has been particularly useful in the area of rechargeable lithium batteries. With the increase in the use of Li-ion cells in portable electronics comes the challenge of meeting the ever-shorter design cycles of these devices. Mathematical modeling has an important role to play here, as nearly limitless design iterations can be performed using simulations. At the system level, the effect of cell design, electrode thickness, electrode morphology, new packaging techniques, and numerous other factors on battery performance can be predicted with battery
MRS BULLETIN/AUGUST 2002
simulators based on complex electrochemical transport equations. As described later in this article, such simulation tools have allowed the battery industry to optimize the power and energy density that can be achieved with a given set of electrode and electrolyte materials. At the materials level, first-principles calculations, which can be used to predict properties of previously unknown materials ab initio, have now made it possible to design materials for higher capacity and better stability. First-principles calculations involve the use of quantum and statistical mechanics to predict the properties of a material. It may be unexpected to find that such a seemingly “academic” topic has penetrated as practical a field as batteries, but there are now several companies in the business of developing and producing batteries that
regularly make use of first-principles computations to understand and optimize their materials. Maybe this is not so surprising, since many of the relevant properties (voltage, capacity, structural stability, ionic diffusion, volume changes, mechanical stresses upon charging) o
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