Project Title:
Atomic-scale modelling of magnesium batteries
Project description:
The main focus of the project is to perform accelerated screening and discovery of materials relying on Density Functional Theory (DFT) calculations to find high voltage cathode inorganic materials and suitable anode materias for magnesium batteries. The search for new materials will be aided by Machine Learning algorithms trained on data sets produced by DFT calculations. The DFT calculations will be coupled to other techniques, such as the Nudged Elastic Band (NEB) method and Cluster Expansion .
The PhD project is part of the “European Magnesium Interactive Battery Community (E-MAGIC)” project funded by the Horizon 2020 FET-Proactive European Union program.
smvin@dtu.dk