Atomistic Modelling and Simulation (AMS)
Dr. Sergei StarikovPostdoctoral Researcher
Group: Atomistic Simulation of Mechanical Behaviour
Department of Atomistic Modelling and SimulationRuhr-Universität Bochum
Tel. +49 234 32 25395
Email: Sergei Starikov
(left) Atomistic simulation of a particle containing two grains: the surface emits point defects diffusing along GB. (right) Calculated bulk and GB self-diffusion in iron.
My current research is focused on study of bulk and grain boundary (GB) self-diffusion of atoms in bcc metals. I combine different models for comprehensive investigation of diffusion processes. In particular, large scale atomistic simulation of a spherical nanoparticle containing two grains allows us to determine principal characteristics of GB self-diffusion: free surface of the simulated particle naturally regulates formation and removal of point defects that govern diffusion along GB. In our recent article, we found that atomic self-diffusion in symmetric tilt GBs in iron is mostly driven by self-interstitial atoms. In contrast, in general GBs atoms diffuse predominantly via an exchange mechanism that does not involve a particular defect but is similar to diffusion in liquid. Most observed mechanisms lead to significant enhancement of self-diffusion along GBs as compared to diffusion in the bulk.
Interatomic potential, phase transitions.