PhD Scholarship in Modeling of High-entropy Oxides

mandag 21 jun 21

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Frist 1. august 2021
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The Section for Atomic Scale Materials Modelling at DTU Energy is looking for an outstanding candidate for a PhD scholarship within atomic scale modelling of energy materials. The research position is part of the HERCULES project “Rational Design of High-Entropy Oxides for Protonic Ceramic Fuel Cells” funded by the Independent Research Council Denmark, Research Project 1 call.

Project descriptions
The successful candidates will combine atomic scale calculations and artificial intelligence models to design high-entropy oxides with exceptional properties and functionalities to be used in a protonic ceramic fuel cell. The disorder, in fact, will not only increase the stability of the material, but also increase the protonic and electronic conductivity. Because of the vast chemical space, the project will rely on a combination of atomic scale simulation, performed at the Density Functional Theory (DFT) level, workflows to automate the calculations, and machine learning tools, to accelerate the prediction of DFT data and the discovery of novel materials. The projects will be carried out in close collaboration with experimental collaborators and industrial partners as well as linked to other ongoing projects in the Section working on clean energy materials and machine learning for accelerated materials discovery.

The successful candidates should have a two-year master's degree (120 ECTS points) in physics, chemistry or engineering or possibly a degree in computer science or informatics, with an academic level equivalent to a master's degree in engineering.

A 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.
  • We favour candidates with experience in computational/theoretical physics, chemistry and related areas.

Approval and Enrolment
The scholarship for the PhD degree is subject to academic approval, and the candidates will be enrolled in one of the general degree programmes of DTU. For information about the general requirements for enrolment and the general planning of the scholarship studies, please see the DTU PhD Guide.

The assessment of the applicants will be made by: Associate Professor Ivano E. Castelli and Head of Section, Professor Tejs Vegge.

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 appointments will be for 3 years and be based on the collective agreement with the Confederation of Professional Associations. The allowance will be agreed with the relevant union.

The employment is expected to start 1 October 2021 or shortly thereafter.

You can read more about career paths at DTU here.

Further information
If you need further information concerning these positions, please contact Ass. Prof. Ivano E. Castelli at  

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

You can read more about DTU Energy at  

If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark.

Application procedure
Your complete online application must be submitted no later 1 August 2021 (Danish time). 

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)
  • List of publications (if any) indicating scientific highlights
  • List of References (at least two)

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, solar cells, electromechanical converters, sustainable synthetic fuels, and batteries. The Department, which has more than 200 employees, was founded in 2012. Additional information about the department can be found on

Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear vision to develop and create value using science and engineering to benefit society. That vision lives on today. DTU has 12,900 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.