Experimental and Computational Methods for the Discovery of Novel Transition Metal Carbides Under High Pressure

The ability to study matter under extreme pressures and temperatures has opened up a vast new playground for solid-state chemists to explore. Gone are the days where elemental systems are partitioned into those that form compounds and those that do not. Instead, a new question has taken hold: Under what conditions do these systems form stable phases, and can these new phases be recovered for further study and integration into technology? For materials scientists, extreme pressure represents a treasure trove of exotic compounds awaiting discovery—new materials that could propel next-generation or even as-yet unimagined technologies.

In this talk, I will describe some of the novel methods being developed in our lab that will empower solid-state chemists with the tools they need to precisely target and recover high-pressure phases. In particular, I will share some of our recent results on the discovery of novel mid-row transition metal carbides, demonstrating how our methods allow us to carry out the selective synthesis of high-pressure phases at extreme pressures. I will show how in situ X-ray diffraction can be used to solve and characterize new crystal structures within the diamond anvil cell. I will also show how our studies are deeply integrated with powerful crystal structure prediction methods—including those powered by modern machine-learned potentials—and how our results uncover new opportunities for exploiting the full potential of these methods. For the novel phases that can be recovered to ambient pressures, I will share results on how large volume high-pressure synthesis methods can be used to grow large single crystals that unlock their further bulk characterization.