PHX group in the Department of Physics and Atmospheric Science at Dalhousie University (Halifax, Canada) is looking for a postdoctoral researcher with expertise on atomistic simulation of battery materials and/or electrochemical systems. We employ density functional theory (DFT), nudged elastic band method under constant voltage (eNEB), 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 steps for charge/discharge and the bottlenecks of battery lifespan. The phenomena of interest include defect properties, diffusion, phase transition and surface reaction.

The candidate will work closely with our experimental collaborators on campus (Dahn-Yang-Metzger group) and at the Institute for Applied Materials-Energy Storage Systems (KIT) in Germany.

Potential projects include but are not limited to:

• The effects of defects and dopants on Li transport;

• Electrical double layer between electrode and electrolyte using our constant-voltage eNEB method (https://github.com/penghao-xiao/Electrochemical-barrier);

• Transition metal dissolution under applied voltage;

• Computational design of Na-ion cathode materials.

For more information, please visit our group’s website: https://penghao-xiao.github.io/xiao_group/research.

Interested candidates should directly contact Dr. Penghao Xiao ([email protected]) with your cover letter, CV, and the contact information of two references.

Related publications:

1. https://arxiv.org/abs/2311.06140

2. https://pubs.acs.org/doi/full/10.1021/acs.jpcc.1c02998

3. https://pubs.acs.org/doi/full/10.1021/acs.chemmater.5b01132