Sun receives D.O.E. Early Career Award

Wenhao Sun’s research group is leveraging high-throughput density functional theory, applied thermodynamics, and materials informatics to develop new predictive theories of inorganic materials synthesis.
Sun receives D.O.E. Early Career Award

MSE is excited to announce that Assistant Professor Wenhao Sun has won a DOE Early Career Award (from the Office of Basic Energy Sciences) for his proposal: “Temperature-Time-Transformation (TTT) Diagrams for Predictive Solid-State Ceramic Synthesis.”

Sun’s research, detailed in the abstract below, centers around building new fundamental theories that can help explain how ceramic materials form, as a function of temperature and reaction time. By better understanding how precursors react to form product phases, solid-state chemists can more rationally design time- and energy-efficient synthesis reactions to these advanced materials. 

As Sun explains: “Over the past few decades, computational materials scientists have become very good at predicting high-performance energy materials for batteries, LEDs, solar cells, thermoelectrics, and more. However, making even just one of these predicted materials in the lab can take a year or more, and even after all that effort, synthesis is sometimes still unsuccessful. The primary focus of my research group is to leverage high-throughput density functional theory, applied thermodynamics, and materials informatics to develop new predictive theories of inorganic materials synthesis. We can already predict which materials to make, so if we can predict how to make them, then we will be able to ‘close-the-loop’ in the computational materials design and discovery process.” 

With the award, Sun will be able to fund tuition and salary for a graduate student, supercomputing resources, and travel to conferences to present their results.

Sun is one of only 76 scientists from across the nation – including 26 from DOE’s national laboratories and 50 from U.S. universities – to receive the prestigious research funding award.  The effort, now in its eleventh year, is designed to bolster the nation’s scientific workforce by providing support to exceptional researchers during crucial early career years, when many scientists do their most formative work.

"This is my first major successful grant, and I am very excited for the opportunity to work with the DOE on cutting-edge science," Sun said, adding, "I am also extremely thankful to my wife for helping me with our baby boy while I was writing my proposal during the quarantine!"

 

Temperature-Time-Transformation (TTT) Diagrams for Predictive Solid-State Ceramic Synthesis

Exciting new energy materials are routinely being predicted in silico, but their realization in the laboratory is often bottlenecked by the laborious, trial-and-error nature of materials synthesis. Developing a predictive theory of synthesis requires a better understanding of non-equilibrium reaction byproducts—which appear ubiquitously during synthesis, but are difficult to anticipate within existing theoretical frameworks. This research aims to unify classical thermodynamics, nucleation, diffusion, and crystal growth theories to predict Temperature-Time-Transformation (TTT) diagrams for solid-state ceramic synthesis. These TTT diagrams will capture crucial features in the kinetic evolution of ceramic powder precursors; including reaction sequence, reaction onset temperature, phase decomposition, liquid formation, and metastable intermediates. Guided by these TTT diagrams, a solid-state chemist can more rationally navigate through the thermodynamic and kinetic energy landscape towards the phase-pure synthesis of target materials. This research will proceed by three milestones: 1) Developing fast and accurate ab initio predictions of the high-temperature region of the phase diagram, at a computational expense low enough to be integrated into high-throughput materials design workflows. 2) Deriving new kinetic models for the sequential interfacial reactions that occur throughout a heterogeneous mixture of precursor powders. 3) Validation and refinement of the TTT formalism against text-mined synthesis recipes from the literature, and in a collaborative 4D nanotomography characterization of microstructure evolution during solid-state synthesis. Our ambition is to deliver TTT diagrams as a new and indispensable tool into the toolkit of the preparative solid-state chemist.