Berlin 2015 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 28: Poster Session II

MM 28.7: Poster

Dienstag, 17. März 2015, 18:30–20:30, Poster E

Automatically generated MEAM potentials from DFT for simulation of LixSiy battery materials — •Sebastian Schwalbe and Jens Kortus — TU Freiberg, Institute of Theoretical Physics

We implemented an optimization procedure using the so called particle swarm optimization (PSO [1]) to automatically optimize modified embedded atom method (MEAM [2,3]) parameters. In detail physical properties (elastic constants, bulk modulus, total energy) calculated with density functional theory (DFT) will be used as constraints for the PSO algorithm leading to a DFT like accuracy MEAM potential. We generated these optimized MEAM potentials for Li and Si to be used for large scale simulations of LixSiy battery materials.

[1] J. Kennedy, R. Eberhart, IEEE Vol. 4 (1995), pp. 1942-1948

[2] Murray S. Daw, and M. I. Baskes, Phys. Rev. B 29(12), 1984.

[3] B. Jelinek, S. Groh et al., Phys. Rev. B 85(24), 2012.

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