Disclosing functionality of novel materials discovered at extreme conditions

Ultra-high pressure (HP) and temperature open an opportunity for synthesis of materials with exciting crystal chemistry.

Combining theoretical simulations with advanced experiment we will address the main challenge in going from the discoveries to applications: we will disclose advanced functionalities of materials synthesized at the extreme conditions and investigate their stability at ambient pressure, a prerequisite for using the materials in applications.

Based on state-of-the-art modelling tools, we will investigate properties of novel carbon nitrides that can rival the nearly universal usability of diamond in certain fields. We will study layered compound in Na-W-N system with potential applications in energy storage.

We will develop automatic workflows for calculations of electronic, mechanical, thermal, magnetic, optical, transport, and topological properties for the materials discovered in HP experiments.

The developed framework will allow for high-throughput screening over a broad range of materials properties, and we will employ it to disclose functionalities of numerous materials that have been synthesized in our collaboration. Theoretical predictions will be verified experimentally in this project.

Adhering to FAIR principles, we will collect the data in an open-access database.

Delivering it to the broad research community, we will provide a basis for new experiments and new materials discoveries.