Job announcements relevant to people interested in electronic structure calculations…
Due to the large number of posts recently, there is currently a delay of several weeks between posts being submitted and the corresponding emails being distributed to all users. Please bear with us while we try to improve this. In the meantime – and until this notice is removed – it would assist us considerably if you could submit only important and/or urgent posts and thus help to reduce the size of the mail queue. Under no circumstances should you resend posts multiple times when you find the emails are not distributed immediately.
In light of the Russian military offensive in Ukraine, we request that announcements relating to events, jobs and other activities associated with institutions supported by the Russian and Belarusian states are not posted to the Psi-k forum.
PhD position: long-timescale kinetics for batter ... (No replies)
Back to Job listings...
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