Integrated Computational Materials Engineering (ICME) for Development of Electric Contacts for Mg-Si-based Thermoelectric Devices

• Applicant: Dr. Silvana Tumminello
• Subject Area: Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale ; Thermodynamics and Kinetics as well as Properties of Phases and Microstructure of Materials
• Term: since 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 511374818

Energy technology development is guided by international goals for sustainable energy supply to overcome the environmental crisis. Thermoelectric (TE) energy conversion is one among various approaches to feed global energy needs. It is a versatile option for harvesting and recovering waste heat by direct conversion of thermal into electrical energy, having important advantages such as absence of any harmful emission and moving parts. However, there are still challenges in the TE device technology. A crucial one is the contact between the TE material and the metallic bridge to build up a functional module for energy conversion, namely a Thermoelectric Generator. The aim of this project is to bring together gained experimental knowledge and a robust Integrated Computational Materials Engineering (ICME) approach to accelerate and transform the development of contact solutions as a critical step of the module making. With that we overcome the current status based on mainly empirical trial. The challenge lies in the intrinsic interdisciplinarity necessary for designing the contacts which will be addressed in this project by establishing an integrated multiscale computational methodology for the particular case of Mg-Si-based compounds, which are suitable TE materials for high temperature applications consisting of non-toxic, abundant and inexpensive elements. Specifically, the compositions Mg2(Si1−xSnx) x = 0.6, 0.7 and electrodes made of Cu, Ag, Al, Cu55Ni45, were selected to build long-term stable sustainable TEG module technology. The core of this scientific approach are thermodynamic, kinetic and mechanical modelling and simulations with available software tools, which although robust are just partially integrated. A full-integration strategy will be developed and customized for efficient data transfer/storage enabling software interoperability.For the first time, an ICME-based approach is planned for the contacting stage in the development of TE materials. It will enable integration of material knowledge, encoded in databases and materials processing, establishing a new paradigm for contact solutions. Finally, the conceptual background of this strategy is not limited to one material system bearing the potential to be extended to the investigation and development of other materials and processing methods.

• DFG Programme: Research Grants