Enabling complex energy materials by comprehensive exploration of structure-synthesis relationships through computations and experiments

Davide Donadio, University of California, Davis, CA (Principal Investigator)

Kirill Kovnir, Iowa State University, Ames, IA (Co-Investigator)

The versatile structures and electronic properties of intermetallic host-guest compounds make them promising candidates for enhancing energy conversion and storage technologies, paving the way for sustainable and efficient energy solutions. Crystal structures featuring atomic-size cages, channels, or interlayer spacing that can contain large amounts of cations give these materials exceptional diverse properties, such as ultralow thermal conductivity, directional ion diffusivity, and high-density storage. While computer simulations can help discover new materials, predicting their synthesis conditions remains challenging.

This project aims to develop a new approach that combines computer predictions with experimental work to discover and create new host-guest materials. The team will use artificial intelligence and advanced thermodynamic calculations to predict not only what new materials might be stable, but also how to synthesize them. They will then test these predictions in the lab through experimental synthesis with concurrent characterization, using the results to improve the computer models systematically.

By combining theory and experiments, the tools developed in this project will streamline the process of creating new materials with specific properties. This work will reveal fundamental principles about how materials composition relates to its structure and functional properties. The project outcomes will advance both computational and experimental materials science, potentially leading to new materials for energy technologies. The team will also create a public database of intermetallic compounds and new computational tools, which will benefit future research in materials chemistry, engineering, and physics.