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.
In situ synchrotron X-ray diffraction was used to monitor and understand the procession of metastable phases in MnO2 precipitation
- Nucleation of metastable aragonite CaCO3 from seawater, PNAS (2015)
- Thermodynamic routes to novel metastable nitrogen-rich nitrides, Chemistry of Materials (2017)
- Understanding crystallization pathways leading to manganese oxide polymorph formation, Nature Communications (2018)
- Non-equilibrium crystallization pathways of manganese oxides in aqueous solution, Nature Communications (2019)