(272i) Mechanisms of Spontaneous Solid–Solid Phase Transitions between Different Crystal Structures

Solid–solid phase transitions are inherent to all materials systems and play a critical role in many technologies. For instance, these transitions are responsible for the enhanced mechanical properties of metals and alloys, the dielectric properties of ceramics, and are important for the development of protein-based systems for drug delivery. Despite their widespread occurrence and technological significance, the nature of solid–solid phase transformations is challenging to investigate due to the small length and timescales on which they typically occur. In this study, we use molecular dynamics simulations to examine spontaneous solid–solid phase transitions in a minimal model of identical particles interacting with isotropic pair potentials. In particular, we show that the pathways of these phase transitions can be controlled by encoding specific particle interactions. Our findings highlight the breadth of solid–solid phase transitions possible in simulation and can potentially be used to design new materials with switchable properties.