
Dr. Wenhao Sun (Physical/Inorganic Seminar)
Title: "Making DFT predictions more relevant for solid-state chemists: 1) Real Phase Diagrams and 2) Real Covalent Bonds"
Wenhao Sun
Materials Science and Engineering, University of Michigan
Hosted By: Dr. Kirill Kovnir
Abstract: Although high-throughput density functional theory has been revolutionary for the design and discovery of new inorganic materials, it has been difficult for DFT approaches to examine the full synthesis-structure-property paradigm of solid-state chemistry. The synthesis-structure relationship has been difficult to broach because high-throughput DFT only provides T = 0K stability, which cannot inform chemists on what temperatures to conduct materials synthesis. Here, I present a strategy to efficiently predict the high-temperature liquidus curves of phase diagrams to help guide solid-state synthesis and bulk crystal growth. Next, to better understand structure-property relationships, I will present a new technique to extract true solid-state covalent bonds from the DFT wavefunction. Our analysis tool enables us to examine the orbital character of solid-state bonding interactions in real space, rather than in reciprocal space. This tool can be broadly applied to understand the crystal chemistry origins of the mechanical, electronic, and magnetic properties of solid-state materials.
[1] https://viz.whsunresearch.group/gliquid/interactive_matrix.html - DFT-Referenced Binary Phase Diagram Map
[2] https://viz.whsunresearch.group/cogito/bond_plots.html - COGITO bonds
Bio: Wenhao Sun is the Dow Early Career Professor of Materials Science and Engineering at the University of Michigan. He double majored in Materials Science and Engineering and Applied Mathematics at Northwestern University, and obtained his PhD in Materials Science and Engineering from MIT. The Sun Research Group uses high-throughput density functional theory, applied thermodynamics, and materials informatics to deepen our fundamental understanding of synthesis–structure–property relationships, while exploring new chemical spaces for functional technological materials. Wenhao Sun has been honored by a Department of Energy Early Career Award, was recognized as a Materials Horizons Emerging Investigator, and was a recipient of the Camille and Henry Dreyfus Award for Machine Learning in the Chemical Sciences.