Navigating stability and metastability in the synthesis of novel functional materials
Lawrence Berkeley National Laboratory
Despite rapid progress in the computational design of novel functional materials, the materials discovery pipeline remains bottlenecked by the difficulty of synthesizing predicted compounds in the lab. Developing a theoretical foundation for predictive materials synthesis requires a more quantitative understanding of metastable phases, which often appear as kinetic byproducts during materials formation. By map- ping the thermodynamic landscape of crystalline metastability, and calculating relative nucleation rates between competing polymorphs, we can construct synthesis maps to navigate through the thermodynamic and kinetic energy landscape towards desired material phases. I will showcase several applications of this ab initio framework to predict the non-equilibrium crystallization pathways of carbon- ate minerals and functional manganese oxides in hydrothermal synthesis, and conclude with thermodynamic strategies for the discovery and synthesis of novel ternary metal nitride semiconductors. Mastering metastability will deepen our fundamental understanding of nucleation and crystal growth, and can expand the search space for functional technological materials beyond equilibrium phases and compositions.
- 10:30 Refreshments
- 10:45–12:00 Talk