PhD Position in Atomic-scale Modelling of Magnesium Batteries

Applications are invited for a PhD position in artificial intelligence to join Technical University of Denmark, Denmark. The funding allows successful candidate to work for 3 years. Potential candidates should apply before April 05, 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.

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-1at 100 /Kwh.

E-MAGIC is a European consortium formed by Cambridge University, Karlsruhe Institute of Technology, Deutsches Zentrum fr 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).

and have 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,

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 Garca Lastra

DTU is a leading technical university globally recognized for the excellence of its research, education, innovation and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility.

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 startJune 1st, 2019or soon thereafter.

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.

Applications must be submitted asone pdf filecontaining all materials to be given consideration. To apply, please open the link “Apply online,” fill in the online application form, and attachall your materials in English in one pdf file.

The Department of Energy Conversion and Storage is focusing on functional materials and their application in sustainable energy technology. Our research areas include fuel cells, electrolysis, polymer solar cells, magnetic refrigeration, superconductivity, thermoelectrics, sustainable synthetic fuels, and batteries. Additional information about the department can be found on

Deadline: April 05, 2019
Apply Link:

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