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MM: Fachverband Metall- und Materialphysik

MM 54: Computational Materials Modelling VIII - Functional materials

MM 54.1: Talk

Thursday, April 3, 2014, 12:00–12:15, IFW D

Modeling lithium-titanium-oxide materials with structural disorder — •Saskia Stegmaier, Hendrik Heenen, Jörg Meyer, Christoph Scheurer, and Karsten Reuter — Technische Universität München, Germany

Lithium-titanium-oxides are studied intensively owing to their applications as electrode materials in rechargeable lithium-ion batteries.[1] Studies that aim for a better atomic scale understanding of the parameters which influence materials properties and dynamic processes face the challenge that materials like Li₄Ti₅O₁₂ (LTO) show structural disorder even in their pure-phase bulk crystal structures. A way to deal with occupational disorder in theoretical studies is the use of supercell structure models. While larger supercells allow for a better representation of the statistical distribution of atom types, they also incur computational costs that quickly become untractable for first principles methods. In consequence, density-functional theory (DFT) calculations on structural features and Li ion diffusion are in practice often carried out for rather small supercell structures. We scrutinize the reliability of such calculations and use force field and DFT methods to evaluate the configuration space for LTO materials with structural disorder.
[1] M. V. Reddy, G. V. Subba Rao, B. V. R. Chowdari, Chem. Rev. 2013, 113, 5364.