Computer Simulation of Interfacial Phase Equilibria

In this talk I will discuss the thermodynamics and kinetics of interfacial phase (complexion) transitions and their impact on material properties. After providing experimental evidence highlighting these transitions at grain boundaries, I will describe statistical mechanical models that provide insight into the nature of these transitions and explain how these models can be used to construct the counterpart of equilibrium phase diagrams, namely complexion diagrams. Moreover, I will outline the construction of complexion time-temperature-transformation (TTT) diagrams that embody boundary transition kinetics. Finally, the extension of these methods to biological systems at interfaces (e.g., the phase behavior and self-assembly of immunoglobulin).