Our group in the Department of Physics at Dalhousie University, Canada is looking for a PhD student to study atomistic kinetics of Li-ion batteries from first principles. We employ density functional theory (DFT), nudged elastic band method (NEB), cluster expansion and kinetic Monte Carlo (KMC) to simulate long-timescale kinetics in materials synthesis, operation, and degradation. Our goal is to reach experimentally relevant timescale so that we can predict the rate-limiting step for battery charge/discharge and the bottleneck of battery lifespan. The phenomena of interest include diffusion, phase transition and surface reaction.

Potential projects include but are not limited to 1) The effects of defects and dopants on Li transport; 2) Electrical double layer between electrode and electrolyte using our constant-voltage eNEB method (https://github.com/penghao-xiao/Electrochemical-barrier); 3) Transition metal dissolution under applied voltage; 4) Direct simulation of electrochemical curves from the atomic scale; 5) Computational design of new cathode materials. For more information, please visit our group’s website: https://penghao-xiao.github.io/xiao_group/publications.

Close collaboration with the experimental battery groups (Dahn-Yang-Metzger) in the same department will be involved.

Interested candidates should contact Dr. Penghao Xiao ([email protected]). The detailed application requirements can be found at the department’s website:

https://www.dal.ca/faculty/science/physics/programs/GraduateStudents.html