Understanding the Effects of Microstructures on Solid-State Synthesis via Phase-Field Simulations*

Computational design of materials frequently focuses on what materials to make, but this leaves a question of how to synthesize these materials physically. Not only the microstructure plays a role in the synthesis process, but the resulting microstructure is in fact another potential way to induce desirable properties or improve them. Gaining precise control of microstructures in multiphase or composite materials is the Holy Grail of material synthesis. Phase field models predict what phases form and how the resulting microstructures evolve in accordance with the materials thermodynamic and kinetic properties. The approach has proven useful in simulating and predicting the processes during synthesis and processing of materials, including solidification, deposition, decomposition, growth, coarsening, and reactions. This presentation will introduce a phase field model for solid-state metathesis reaction, followed by the summary of insights generated from simulation results. In particular, the effects of mobilities, precursor particle sizes/distributions, and volume changes during reactions will be discussed.