Path Collective Variables for Structural Phase Transformations

This lecture by the instructor covers the use of path collective variables for sampling structural phase transformations, focusing on solid-solid transformations, phase boundary migration, and topologically close-packed phases in complex alloys. The presentation delves into the atomistic understanding of mechanisms and dynamics, with applications in materials properties, microelectronics, and spintronic devices. Various techniques such as adaptive kinetic Monte Carlo and enhanced sampling are discussed to efficiently explore high-dimensional energy landscapes and drive phase transformations. The lecture also addresses the challenges in atomistic simulations, the dynamics of phase boundary migration, and the effective barriers for layer transformations, providing insights into the dynamics of complex energy landscapes.