Evaluating Synthesis and Synthesizability Beyond the DFT Convex Hull

 APS March Meeting (2021)
Computational Design and Discovery of Novel Materials

Despite rapid progress in the computational design of novel functional materials, the materials discovery pipeline often remains bottlenecked by the difficulty of synthesizing predicted compounds in the lab. To realize the vision of accelerated materials design, a quantitative and predictive theory of materials synthesis is urgently needed. From a theoretical perspective, three important guiding questions for predictive synthesis are: 1) Which compounds designed in silico can be synthesized?
2) For a computationally-designed material, which materials synthesis method—e.g.  solid-state, hydrothermal, vapor deposition, etc.—is best to synthesize it? 3) Within the parameter space of that synthesis method, what synthesis ‘recipe’ can lead to a phase-pure synthesis of the predicted compound? I will illustrate how a careful consideration of the local thermodynamic conditions where materials nucleate can help us anticipate which stable or metastable phases which may form during synthesis. Guided by these insights, solid-state chemists can more rationally navigate the thermodynamic and kinetic energy landscape towards the targeted synthesis of desired materials.