Two Postdoc positions in computational modelling and method development for metal-air batteries

Updated: 4 months ago

Department of Energy Conversion and Storage at the Technical University of Denmark (DTU Energy) invites applications for two 2-year postdoc positions to work in the area of atomic-scale computational modelling and method development for battery materials. The project aims to develop a new type of commercially viable metal-air battery. The research project will be carried out in the Section for Atomic Scale Materials Modelling in close collaboration with a leading international industrial partner. We provide an international, inspiring and dynamic research environment. 

Project description

We have recently implemented our cluster expansion code, CLuster Expansion in Atomic Simulation Environment (CLEASE: ), which is used for studying thermodynamic properties of disordered materials. Successful candidates will use and further develop CLEASE to study properties of metals and alloys (both bulk and interface) as battery anode materials. Another aspect of the project is to design the optimal polymer-based electrolyte to be used in the metal-air battery. The two postdocs will work closely together with each other and experimentalists to discover novel materials for future metal-air batteries. 

Main duties of the positions include: 

  • Carry out DFT calculations
  • Expand the capabilities of CLEASE (cluster expansion on slabs/surfaces, incorporate machine learning techniques, etc.)
  • Prediction of battery and materials properties (open-circuit voltage, phase stability/metastability, etc.) 
  • Design and predict properties of polymer-based electrolytes based on DFT calculations 
  • These tasks will be prioritized according to the background and skills of the selected candidates.
  • The project will be carried out in close collaboration with experimental groups within DTU Energy. In addition, successful candidates will be given opportunity to participate in other computational research activities on batteries and catalytic materials that align with the activities of the project. 


    Candidates should have a PhD degree in computational/theoretical physics, chemistry, materials science or equivalent.

    The core skills for the project are: 

    • Excellent communication skills in English (both written and verbal)
    • Good practical knowledge of DFT
    • Ability to work independently and take responsibility for progress and quality of projects
    • Ability to work in a team environment 
    • Strong computer programming skills and experience in software development (preferably in Python)

    The following background and experiences are desirable: 

    • Experience in using the CALPHAD method
    • Experience in using/implementing cluster expansion, machine-learning techniques and database
    • Experience with electrochemical energy storage and polymer modelling
    • Good knowledge of thermodynamics, statistical mechanics and kinetics of materials


    The assessment of the applicants will be made by Profs. Tejs Vegge, Juan Maria García Lastra and Jin Hyun Chang.

    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 terms of employment
    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 employment is expected to start September 1st , 2019 or soon thereafter.

    Further information

    If you need further information concerning this position, please contact Dr. Jin Hyun Chang at or Associate Prof.  Juan Maria García 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 4 July 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 out the online application form, and attach all your materials in English in one PDF file. The file must include:

    • Application (cover letter)
    • CV
    • Diploma (MSc/PhD)
    • List of publications
    • 2-3 references

    Candidates may apply prior to obtaining their PhD degree, but cannot begin before having received it.

    Applications and enclosures received after the deadline will not be considered.

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

    DTU Energy 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, thermo electrics, 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 university collaborating globally with business, industry, government and public agencies.

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