Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 28: Transport I - atomic transport

MM 28.4: Vortrag

Dienstag, 21. März 2017, 11:00–11:15, IFW D

Diffusion and ionic conductivity from ab initio non-equilibrium molecular dynamics — •Sergei Simak — IFM, Linköping University, SE-58183 Linköping, Sweden

Even fast diffusion and ionic conductivity in solids are too slow for studies from accurate ab initio equilibrium molecular dynamics (MD). The use of the nonequilibrium color-diffusion algorithm allows one to substantially speed up the simulations. Our recent implementation of the algorithm has been applied to the problem of oxygen diffusion and ionic conductivity in doped ceria, a promising electrolyte material for intermediate temperature solid oxide fuel cells (IT-SOFCs). The application of the methodology speeds up the simulated oxygen transport by a factor 60 compared with standard equilibrium MD. The calculated conductivity values agree with the available experimental data, and the experimental temperature trend is well reproduced [1-2]. The developed methodology might be useful for a large number of problems related to diffusion.

REFERENCES.

1. J. Klarbring, O. Yu. Vekilova, J. O. Nilsson, N. V. Skorodumova, and S. I. Simak, "Ionic conductivity in Sm-doped ceria from first-principles non-equilibrium molecular dynamics", Solid State Ionics, 296, 54 (2016).

2. J. O. Nilsson, O. Yu. Vekilova, O. Hellman, J. Klarbring, S. I. Simak, and N. V. Skorodumova , "Ionic conductivity in Gd-doped CeO2: Ab initio color-diffusion nonequilibrium molecular dynamics study", Phys. Rev. B 93, 024102 (2016).