Back to search results

PhD position in Atomic-scale Modelling of Magnesium Batteries

Technical University of Denmark

Qualification Type: PhD
Location: Lyngby - Denmark
Funding for: UK Students, EU Students, International Students
Funding amount: Not Specified
Hours: Full Time
Placed On: 12th March 2019
Closes: 5th April 2019

A PhD position is offered at the Department of Energy Conversion and Storage (DTU Energy) in connection with the European Magnesium Interactive Battery Community (E-MAGIC) project.

E-MAGIC gathers key scientific researchers in Europe to develop foundational approaches on Rechargeable Magnesium Batteries (RMB), bringing an effective work on Research and Development by a rational design of novel cathodes and electrolytes to overcome the rate-limiting reactions, and deliver a safe RMB with energy density of 450 Wh kg-1 at 100 €/Kwh. 

E-MAGIC is a European consortium formed by Cambridge University, Karlsruhe Institute of Technology, Deutsches Zentrum für Luft- und Raumfahrt (German Aerospatiale centre), Bar-Ilan University and Technion (Israel), CEA (France), Abengoa, CIDETEC and ICMAB-CSIC (Spain).

Modelling of cathode and electrolyte materials for Mg-ion and Mg-Sulfur batteries

The PhD will perform accelerated screening and discovery of materials relying on Density Functional Theory (DFT) calculations to find high voltage cathode inorganic materials, efficient solid electrolytes and new electrolyte solutions for Mg-ion 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 (for the simulations of Mg2+ ions diffusion, both in cathode and solid electrolyte inorganic materials), Cluster Expansion (e.g. to determine open circuit voltages), and Molecular Dynamics (to account for solvation energies in electrolyte solutions). In addition, simulations of complex process in Mg-sulfur batteries, such as the formation of magnesium polysulfides in the electrolyte or the electron conductivity in the sulfur-carbon cathode composite, will be carried out. 

The projects will be carried out in close collaboration with leading international computational and experimental groups, as well as industry, and the employment will be at DTU Energy in Kgs. Lyngby (Greater Copenhagen area). 


Candidates should be highly motivated and have ideally a two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree, preferably in physics, nanoscience, chemistry or computational science. 

The successful candidate:

  • has good communication skills in English, both written and spoken
  • is able to work independently and take responsibility for progress and quality of projects.
  • is committed to make a short stay (~3 months) at another University/Researcher Center outside Denmark.

We favor candidates with experience in materials physics, chemistry, electrochemistry, artificial intelligence and related areas. 


The assessment of the applicants will be made by: Head of Section, Professor Tejs Vegge and Associate Professor Juan Maria García Lastra 

Salary and appointment terms
The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union. The period of employment is 3 years. 

You can read more about career paths at DTU here

The employments are expected to start June 1st 2019 or soon thereafter. 

Further information

If you need further information concerning this position, please contact Project manager, Associate Professor Juan Maria Garcia Lastra at 

Please do not send applications to this e-mail address, instead apply online as described below. 


We must have your online application by 5 April 2019.  

To view the full announcement and to apply:

We value your feedback on the quality of our adverts. If you have a comment to make about the overall quality of this advert, or its categorisation then please send us your feedback
Advert information

Type / Role:

Subject Area(s):


* Salary has been converted at the prevailing rate on the date placed
PhD tools
More PhDs from Technical University of Denmark

Show all PhDs for this organisation …

More PhDs like this
Join in and follow us

Browser Upgrade Recommended has been optimised for the latest browsers.

For the best user experience, we recommend viewing on one of the following:

Google Chrome Firefox Microsoft Edge