Berlin 2012 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 39: Topical Session Theory meets Experiment IV - Batteries, Thermoelectrics and Thermal Barrier Coatings
MM 39.2: Vortrag
Mittwoch, 28. März 2012, 16:45–17:00, TC 006
Current theoretical investigations of LixSi as electrode materials in Li-Ion-Batteries — •Thomas Gruber and Jens Kortus — TU Bergakademie Freiberg, Institute for Theoretical Physics, Leipziger Str. 23, 09596 Freiberg, Germany
Lix Si may be a promising anode material for lithium ion batteries. We will discuss the crystal structures of the known stable phases and will identify similar structural elements. In particular using the electron localization function (ELF) we will investigate the bonding in these structures. The main goal of our investigation is to support an understanding of the charging and discharging processes, which are directly related to the Li+ transport.
For any application of Lix Si as anode material a proper understanding of the thermodynamical behavior of the material is required. The calculation of the complete phonon dispersion as function of pressures allows for the construction of the Gibbs free energy, which then gives access to specific heat or other thermodynamical data. The Gibbs free energy and derived thermodynamical quantities can be used for thermodynamical modeling of Li-ion batteries or as input for phase field simulations.