The Section for Atomic Scale Modelling and Materials at DTU Energy, Technical University of Denmark (DTU), is looking for outstanding candidates for two 2-year Postdoc positions within the field of computational materials discovery. The positions are part of the LiRichFCC project, a newly funded initiative on the development of new materials for Lithium-ion batteries, which involves close collaborations with world leading experimentalists. The project is funded by the European Union through the FET Open H2020 program and is aligned with the Department’s focus area of batteries.

Project description
The general aim of the project is to explore the potential of a new storage principle for lithium ions and of an associated, new class of materials for Li-ion batteries, namely lithium-rich face-centered cubic (FCC) cathode materials. These materials can store and reversibly exchange Li by a mechanism which allows unprecedented packing densities and highest volumetric content of Li in a cathode. At the same time, the Li-ions exhibit a high mobility in the material, and high voltages can be achieved.

The successful candidates will help to design and model, by means of Density Functional Theory (DFT), new lithium-rich face-centered cubic cathode materials, following a three-step strategy that includes:

1. A computational screening of potential FCC materials to be used in battery cathodes through genetic algorithms based on DFT calculations.
2. Phase stability studies of the cathode materials (those predicted to be promising in step 1) through convex-hull diagrams, based on total energies from DFT calculations, to determine the formation of possible new phases during the lithium removal and insertion.
3. The investigation of the recombination of Li+ ions end electrons in the cathode materials. In order to do that we will study independently the diffusion of the Li ions across the material and the electronic transport. This part includes the study of transport through the interphases of the different phases predicted to be stable in step 2.

Qualifications
The candidates should hold a PhD or equivalent degree in physics, chemistry or materials science. Candidates must have a strong background in computational chemistry/materials science and are expected to have performed original scientific research within density functional theory. Moreover, the successful candidate:

• is innovative and able to work both independently and in cross-disciplinary teams
• has good communication skills in English, both written and spoken
• is able to work independently and take responsibility for progress and quality of Projects

Assessment
The assessment of the applicants will be made by: Prof., Head of Section Tejs Vegge and Assoc. Prof. Juan Maria García Lastra.

We offer
We offer an interesting and challenging job in an international environment focusing on education, research, public-sector consultancy and innovation, which contribute to enhancing the economy and improving social welfare. We strive for academic excellence, collegial respect and freedom tempered by responsibility. The Technical University of Denmark (DTU) is a leading technical university in northern Europe and benchmarks with the best universities in the world.

Workplace
The workplace will be DTU Energy, DTU Lyngby Campus, Denmark.

Further information
Further information may be obtained from Head of Section Tejs Vegge, e-mail: [email protected], and Assoc. Prof. Juan Maria García Lastra, e-mail: [email protected].

Application
We must have your online application by 13 May 2016.

Apply online at http://www.career.dtu.dk.

To view the full announcement and to apply: http://www.career.dtu.dk