The interplay between thermodynamics and kinetics in solid-state ceramic synthesis

University of Michigan
Materials Science and Engineering
Department Seminar

Synthesis is the bedrock of inorganic materials chemistry and serves as the first step to any further investigation into the structure-property relationships of materials. However, solid-state synthesis is often a mysterious process, as a heterogeneous mixture of powder precursors will often evolve through a complicated series of reaction intermediates in their transformation into a homogeneous target phase. For this reason, optimizing synthesis recipes is often a laborious, trial-and-error process—and is rapidly becoming the critical bottleneck in accelerated materials-by-design efforts via the U.S. Materials Genome Initiative. Here, I will illustrate how we can couple state-of-the-art computational thermodynamic modeling with direct in situ experimental observation to develop new theoretical models for how complex ceramic materials form. In brief—solid-state reactions initiate in the interfacial reactions between two precursors at a time, and by decomposing the overall synthesis reaction into a sequence of pairwise reactions, we can analyze the thermodynamics and kinetics of each reaction step separately. This simplified model offers a conceptual framework to interpret and navigate ceramic synthesis, laying a theoretical foundation to integrate computation and experiment towards the long-standing goal of predictive materials synthesis.