DFT is often used to predict novel materials with exciting properties. However, even when DFT can predict what compounds to make, how do we synthesize these newly predicted materials in a lab? Developing a predictive theory of materials synthesis requires a better understanding of metastable phases—which often appear as kinetic byproducts during materials formation. We derive theoretical frameworks to predict non-equilibrium crystallization pathways, helping chemists to navigate through the thermodynamic and kinetic energy landscape towards the synthesis of novel target materials.
- “Nucleation of metastable aragonite CaCO3 from seawater,” PNAS, (2015)
- “Thermodynamic routes to novel metastable nitrogen-rich nitrides,” Chemistry of Materials (2017)
- Metastability — Why do metastable materials form, and under which conditions?
- Targeted Synthesis — Designing the synthesis of predicted functional materials
- Exploratory Synthesis — Mapping new and uncharted materials spaces