TOPIC 18 - DFT-assisted investigation of ion transport in Na-based solid electrolytes

Within an inspiring environment and in close link with high-profile key-partners, this three-years PhD position will give the opportunity to contribute to strategic innovation routes towards the advent of advanced Na-based solid-state batteries, with special focus on solid electrolytes. By using simulation approaches, conducted at LRCS in Amiens (FRANCE) and through international interdisciplinary collaborations (ICMCB, Bordeaux (FRANCE) and NUS, SINGAPOUR), the PhD candidate will provide design plans and interpretation of experiments (X-Ray diffraction, transport measurements, NMR, …). Extracting guidelines from DFT high throughput calculations will rely on both i) collecting structural and energetics data ii) unravelling mechanisms and discovering the optimized materials/compositions to be selected thanks to sophisticated chemical bonding approaches iii) assessing complementary characterization ways in link with NMR simulations. Such synergy will enable the development of new solid electrolytes and will be conducted in very close relationship with experimental partners. A direct application of the computationally designed materials will thus be involved all along the project. All these investigations will be conducted with cutting-edge resources and access to leading supercomputers. The consortium is looking for a strongly motivated young scientist with the ambition to establish an efficient work. The candidate will benefit from international mobility opportunities and will thus be encouraged to develop a team spirit.

Supervisor(s) contact: FRAYRET, Christine, christine.frayret@u-picardie.fr