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MM: Fachverband Metall- und Materialphysik

MM 24: Transport in Materials: Diffusion, Conduction of Charge or Heat II

MM 24.2: Vortrag

Dienstag, 19. März 2024, 12:00–12:15, C 264

Charge transport simulation using kinetic Monte Carlo with fast update rules — •Roya Ebrahimi Viand, Karsten Reuter, and Sebastian Matera — Fritz Haber Institute of the Max Planck Society, Berlin, Germany

The diffusion of particles in a solid material is often characterized by rare jumps between low-energy sites, which allows for the simulation of long-time dynamics using the kinetic Monte Carlo (kMC) methodology. In the case of charged particles, kMC can become costly because the long-range Coulomb interaction requires recalculating all process rates in every kMC step, despite the fact that each step introduces only local changes in the system’s state. In this talk, we introduce update rules for, in general, anisotropic lattices, which require only two element-wise vector multiplications. This can be implemented very efficiently on modern compute architectures, and we discuss this using a newly developed kMC framework. We demonstrate the approach on a first-principles kMC model for Li⁺ transport in graphite in a high state of charge and investigate the dependence of mobility on the charge carrier density.

Keywords: Charge transport; kinetic Monte Carlo; mobility