Atomistic Modelling and Simulation (AMS)
M.Sc. Tapaswani PradhanDoctoral Candidate
Group: Atomistic Simulation of Mechanical Behaviour
Department of Atomistic Modelling and SimulationRuhr-Universität Bochum
Tel. +49 234 32 22424
Email: Tapaswani Pradhan
Hydrogen diffusion in Σ5(210) grain boundary in bcc Fe simulated using bond-order potentials. Different color of atoms represent local atomic strain.
My work focuses on atomistic study of Hydrogen embrittlement (HE), especially the investigation of interactions between Hydrogen and extended crystal defects, such as dislocations, surfaces, grain boundaries. The atomistic simulations are carried out with different models of interatomic interactions, ranging from classical potentials via tight-binding-based bond order potentials to first-principles methods based on density functional theory. I am also interested in developing computational workflows for atomistic simulations (currently programmed in python).
Bond order potentials, DFT