Local signatures of emerging global order in complex crystal growth*

Designing and building functional materials requires an understanding of how different crystal structures grow—depending on their complexity, local motifs, and symmetry. Currently, the manner in which particle-particle interactions lead to the emergent formation of any given crystal structure remains a mystery. Using molecular dynamics simulations of particles interacting via isotropic pair potentials, we assemble a diverse set of complex crystal structures [1] and observe the crystallization process. With a machine-learning-powered order parameter [2], we classify particles by their local environments into different phases and crystalline positions. We examine the progression of crystal growth on a local level to illuminate the emergence of long-range order from short-range interactions.

[1] J. Dshemuchadse, P. F. Damasceno, C. L. Phillips, M. Engel, S. C. Glotzer, in preparation (2020).
[2] M. Spellings, S. C. Glotzer, AIChE Journal 64 (6), 2198–2206 (2018).