Metastability

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