Understanding Complex Crystal Structures and Phase Transitions through Self-Assembly Simulations

How do atoms come together to form crystal structures? Powerful theoretical and experimental tools exist to elucidate the structure of crystalline materials on multiple length scales. Directly observing the formation of their ordered structures, however, remains supremely challenging. How can we understand the path that a material takes to its crystalline state? We take a general approach toward understanding crystallization across multiple materials families by simulating their self-assembly using simple coarse-grained models, in order to investigate the emergence of long-range order from short-range interactions. In this way, we gain systematic insights into the phenomena that lead to the crystallization into even complex types of order, such as materials with large unit cells or aperiodic crystals. Our goal is to use these insights to find ways to tailor crystallization pathways and to create new materials. In this talk, I will discuss the broad spectrum of structural phenomena captured with particles that interact via simple isotropic pair potentials, which we apply to study crystal growth and solid–solid phase transformations. Our work promises to establish new pathways to materials design through simulations, which explicitly incorporate and explore phase transformation kinetics.