Pressure-driven solid–solid phase transformations of isotropic particles across diverse crystal structure types

Pressure-induced phase transformations are widely observed in crystalline materials, attracting interest across diverse fields from superconductors to pharmaceuticals. However, studying the mechanisms of these transformations in situ, with sufficient spatial and temporal resolution, remains a challenge. Here, we investigate the influence of pressure on the behavior of 16 crystal structure types that have been shown to self-assemble in molecular dynamics simulations using isotropic, pairwise interaction potentials. We reproduce several experimentally observed solid--solid phase transitions, and we discover four new crystal structures that constitute intermediate phases along the transition pathways. A variety of transformation behaviors as a function of pressure are observed, and we investigate the connection between different high-pressure behaviors and the structural parameters of the underlying system. Our study finds that all systems approach an average coordination number of approximately 12 at high pressure, irrespective of the structural characteristics (coordination number, symmetry, or complexity) of their zero-pressure phases, due to the isotropic interactions between particles.