Regensburg 2016 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 36: Functional materials II: Batteries II
MM 36.3: Vortrag
Mittwoch, 9. März 2016, 12:15–12:30, H53
Ab-initio based continuum parameters for phase separating Li battery materials — •Nicolas G. Hörmann1,2 and Axel Groß1,3 — 1Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage, Helmholtzstr. 11, 89069 Ulm — 2THEOS, EPFL, Switzerland — 3Universität Ulm, Institut für Theoretische Chemie, Albert-Einstein-Allee 11, 89069 Ulm
Modelling of battery materials is getting increasing attention due to the importance of understanding and improving electrochemical energy storage systems. Electrode properties have been studied widely both by ab-initio computations and within continuum models based on experimental parameters [1-3]. It would be desirable, however, to obtain continuum parameters based on ab-initio computations, firstly, to compare results on both scales and understand better the limitations of each approach, and secondly, to estimate the behavior of materials not yet known from experiment.
In this talk, we present a scheme to derive continuum parameters, in particular the mean field homogeneous free energy, from ab-initio calculations based on density functional theory (DFT) for the two phase separating materials LiFePO4 and Li2FeSiO4. We will also test the quantitative accuracy against experimental results for properties such as the phase diagram and the expected voltage hysteresis.
[1] R. Malik et al., J. Electrochem. Soc., 160, 5, A3179-A3197 (2013) [2] R. Malik et al., Nat. Mater., 10, 587-590 (2011) [3] D. A. Cogswell et al., Nano Lett., 13, 3036-3041 (2013)