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Atomistic Modeling of Electrode Materials for Li-Ion Batteries: From Bulk to Interfaces

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Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage

Part of the book series: Green Energy and Technology ((GREEN))

Abstract

In the field of energy materials, the computational modeling of electrochemical devices such as fuel cells, rechargeable batteries, photovoltaic cells, or photo-batteries that combine energy conversion and storage represent a great challenge for theoreticians. Given the wide variety of issues related to the modeling of each of these devices, this chapter is restricted to the study of rechargeable batteries (accumulators) and, more particularly, Li-ion batteries. The aim of this chapter is to emphasize some of the key problems related to the theoretical and computational treatment of these complex systems and to present some of the state-of-the-art computational techniques and methodologies being developed in this area to meet one of the greatest challenges of our century in terms of energy storage.

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Notes

  1. 1.

    The acceptance criterium is such that (i) if \(\Delta E \le 0\), the new structure is used as the new guess structure or (ii) if \(\Delta E > 0\) the new structure is assigned to a probability \(P(E) = {\text{e}}^{{ - (\Delta E/k_{B} T)}}\), thus leading to a canonical ensemble of atomic configurations at T.

  2. 2.

    We should note here that not only the Li+ ions but also the constituting elements of the host matrix can show some disorder in the structure.

  3. 3.

    In surface calculations, boundary conditions are applied to a unit cell consisting in a material slab characterized by its (hkl) Miller indices and a vacuum layer. The spatial reference for the potential is set by the position in the vacuum layer where the electrostatic potential is a local extremum. Surfaces are generally built in such a way that the two surfaces of the active slab do not interact and are symmetrically related. This way, the middle of the interslab distance corresponds to the reference potential position.

  4. 4.

    The interslab distance must account for the slab extension and is therefore calculated as the difference in the z-coordinate of the atoms lying on either sides of the layer minus their atomic radii.

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  1. Insitut Charles GERHARDT, CNRS and Université de Montpellier, Montpellier, France

    Matthieu Saubanère, Jean-Sébastien Filhol & Marie-Liesse Doublet

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  1. Matthieu Saubanère
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  2. Jean-Sébastien Filhol
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  1. Laboratoire de Réactivité et Chimie des Solides, Université de Picardie Jules Verne and CNRS, Amiens, France

    Alejandro A. Franco

  2. Institut Charles Gerhardt CNRS, Université Montpellier, Montpellier, France

    Marie Liesse Doublet

  3. Offenburg University of Applied Sciences, Offenburg, Germany

    Wolfgang G. Bessler

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Saubanère, M., Filhol, JS., Doublet, ML. (2016). Atomistic Modeling of Electrode Materials for Li-Ion Batteries: From Bulk to Interfaces. In: Franco, A., Doublet, M., Bessler, W. (eds) Physical Multiscale Modeling and Numerical Simulation of Electrochemical Devices for Energy Conversion and Storage. Green Energy and Technology. Springer, London. https://doi.org/10.1007/978-1-4471-5677-2_1

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