Dresden 2014 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 25: Topical Session: Thermodynamics at the nano scale II - Thermodynamics

MM 25.4: Vortrag

Dienstag, 1. April 2014, 12:45–13:00, BAR 205

Reversible Phase transition of Li₁₃Si₄ — •Thomas Gruber and Jens Kortus — TU Bergakademie Freiberg, Institute for Theoretical Physics, Leipziger Str. 23, 09596 Freiberg, Germany

Li_xSi seems to be a promising new anode material for lithium ion batteries. For any proper application the calculation of thermodynamical data like the specific heat is required to understand the behavior of this material. There are several crystalline phase of the lithium-silicon system known and the Li₁₃Si₄ phase is somehow special. The phonon calculation reveal some imaginary frequencies and our evolutionary algorithm “EVO” [1] found a new similar structure. Nudged Elastic Band (NEB) method and molecular dynamic (MD) calculations were used to get a deeper insight into the phase transition between these two structures with a very low activation barrier. A very fast 1 dimensional lithium diffusion has been observed, which is very important for electrode material.

[1] S. Bahmann, J. Kortus, Computer Physics Communications 2013, 184, 1618-1625.