Predicting the Synthesis and Synthesizability of Novel Computationally-Designed 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 laboratory. Materials predicted to be metastable with respect to the convex hull can
occasionally be experimentally realized, whereas hull-stable materials are sometimes actually very
difficult to produce. To develop a predictive understanding of synthesis and synthesizability, three
important guiding questions are: 1) Which compounds designed in silico can be synthesized? 2) For a
predicted material, which 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 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 novel computationally-designed materials.