Scientific context
High-Tc ceramic superconductors such as the prototype YBCO are brittle materials. The brittleness limits their application in devices. Depositing thin superconducting layers on metallic substrates could lead to a good compromise between mechanical flexibility (provided by the substrate) and superconductivity (provided by the YBCO layer). A bottleneck in using such coated conductors at an industrial scale is the lack of energy-efficient, low-cost, environmentally-friendly and scalable deposition procedures for the YBCO layers. Chemical solution deposition starting from water-based, fluorine free precursors based on metal-organic coordination complexes is being examined for this purpose.
Experiments are not sensitive to all atomic-scale details of the complex interactions during the chemical solution deposition process. Moreover, the number of possible deposition conditions (temperatures, pressures, precursors,…) is unlimited, and it is impossible to test them all. Ab initio modeling of some of the key features of the deposition process could therefore provide essential complementary insight. With improved understanding of the deposition process at the atomic scale, new targeted experiments will become possible.
Modeling tools that will be needed in this work are DFT at the level of LDA+U or hybrid functionals (to cope with the CeO2 that is usually part of the substrate), combined with ab initio thermodynamics (e.g. to take the oxygen pressure of the environment into account). Bulk, surface and interface studies will be required, with and without impurities and/or vacancies.
Requirements
For this ambitious project we search a skilled chemist, physicist or materials scientist with a preference for computational modeling at the atomic scale. The successful candidate will be embedded in an experimental team, but in close contact with theoretical and computational partners. Good communication skills and a reasonable amount of independence are therefore essential. As initial background, a good knowledge of solid state chemistry/physics is required and experience with DFT applications is an advantage.
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