Abstract Title: Mechanisms of solid–solid phase transformations using coarse-grained models
Abstract Summary: Solid–solid phase transitions, in which a material transforms from one crystalline phase to another, are ubiquitous in materials systems. Control over these transformation pathways could enable the tuning of microstructural features and materials properties, which requires a fundamental understanding of the mechanisms underlying these transitions. However, particularly in displacive transformations—where particle movements are subtle and occur rapidly—these processes are difficult to observe in situ and they remain poorly understood. In this talk, I will show how minimal models of particles interacting through isotropic pair potentials can be used to simulate spontaneous solid–solid phase transitions, with a focus on both the kinetics and thermodynamics that govern these processes. In particular, I will focus on the transformation between body-centered cubic (bcc) and face-centered cubic (fcc) crystal structures, a transformation common in metals and alloys as well as in soft matter systems such as nanoparticles and colloids. Analysis at the per-particle level offers new insights into the mechanisms of solid–solid phase transitions and suggests strategies for the predictive design of materials with tailor-made microstructures.
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