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High-throughput alloy design of superior thermoelectric materials (Allotherm)


One of the most pressing challenges of our society is to provide sustainable and secure access to energy resources for everyone. The largest unexploited source of energy is heat; more than 60% of the global consumption is lost as heat, and huge primary sources like solar and geothermal heat are not exploited. Thermoelectric (TE) generators have the potential to convert heat into electricity without harmful working fluids or moving parts. However, the current generation of TE generators are based on rare, expensive and toxic materials, and their efficiency is not high enough to be economically viable in many situations. The Allotherm project seeks to resolve this by identifying new, superior TE materials with increased efficiency, based on safe, available and sustainable materials. This will be done by performing a high-throughput screening starting with most known and many hypothetical inorganic materials. Pivotal in this development is alloy design, which in this context means substitution with isoelectronic elements (from the same group of elements). Thermoelectric properties will be predicted with first-principles calculations coupled with Boltzmann's transport equations. The screening will be step-wise, adding successively more advanced features to the selection criteria. Machine learning will be used to speed up the most computationally challenging part of the screening procedure, where the miscibility is predicted for all promising alloys. Novel use of online database resources and feedback loops will make this particularly efficient and precise. The final selection of materials systems will be based on accurate assessments of all relevant TE properties without any adjustable parameters. In addition, important features like maximum doping level and optimal dopant species will be predicted theoretically. The predictions will be tested experimentally with a range of techniques encompassing synthesis, processing, characterization and measurements.

Project leader: Ole Martin Løvvik

Started: 2021

Ends: 2024

Category: Teknisk-industrielle institutter

Sector: Instituttsektor

Budget: 11999000


Address: Trondheim