Navigating stability and metastability in the synthesis of novel functional materials

Dr Wenhao Sun
Lawrence Berkeley National Laboratory

Tuesday 21st May 2019
Time: 2.30pm
Venue: Room G05, Royal School of Mines, Imperial College London
Contact: Ms Hafiza bibi
Tel: 0207 594 7252


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 mapping 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 non-equilibrium crystallization pathways of carbonate minerals and functional manganese oxides in hydrothermal synthesis, and conclude with thermodynamic strategies for the discovery and exploratory 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.


Speaker Bio:

Wenhao Sun obtained his PhD in Materials Science and Engineering at MIT in 2016, and is currently a Postdoctoral Fellow at Lawrence Berkeley National Laboratory. He was a member of the Materials Project team and is currently a theory lead in the EFRC: Center for Next-Generation Materials Design. He received the 2016 International Union of Crystallography Young Researcher Award, and is a Materials Genome Initiative Data-Mining Grand Challenge Winner. Wenhao will join the Materials Science and Engineering department at the University of Michigan as an Assistant Professor in January 2020.


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