PhD position in Atomic-scale Modelling of Magnesium Batteries

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 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


We offer
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.

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, 2019or 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

Applications must be submitted as one pdf file containing all materials to be given consideration. To apply, please open the link “Apply online,” fill in the online application form, and attach all your materials in English in one pdf file. The file must include:

  • A letter motivating the application (cover letter)
  • Curriculum vitae
  • Grade transcripts and BSc/MSc diploma
  • Excel sheet with translation of grades to the Danish grading system (see guidelines and Excel spreadsheet here)

All interested candidates irrespective of age, gender, race, disability, religion or ethnic background are encouraged to apply.

DTU Energy

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


DTU is a technical university providing internationally leading research, education, innovation and scientific advice. Our staff of 6,000 advance science and technology to create innovative solutions that meet the demands of society, and our 11,200 students are being educated to address the technological challenges of the future. DTU is an independent academic university collaborating globally with business, industry, government and public agencies.

Deadline: 5 April 2019
Unit: DTU Energy
Read the job description and apply online

Post expires on Friday April 5th, 2019