Visiting Scientist Seminar
About the Seminar:
The synthesis of inorganic materials, particularly via solid-state routes, often results in unexpected and/or unwanted product phases. While these phases are typically referred to as “kinetic” products, their formation can often be rationalized through careful application of thermodynamics at solid interfaces within an “open” framework, where chemical potentials of the synthesis environment are allowed to vary. One beneficial tool in this analysis is the chemical potential diagram, an alternative visualization of phase equilibria that more clearly illustrates relative phase stability. In this seminar, I will discuss ongoing theoretical/experimental efforts toward materials “synthesis by design” using thermodynamics derived from high-throughput density functional theory (DFT) calculations and computational materials databases such as the Materials Project. We will discuss how to construct and understand chemical potential diagrams and then apply them as a tool to rationalize observed products in several experimentally studied complex oxides, such as Y2Mn2O7, NaFeO2, NaTaO3, and BiFeO3. Finally, I will discuss how chemical potential diagrams can be used to assess the selectivity of solid-state reactions, which enables the development of a synthesis planning workflow for designing new synthesis recipes.
