Abstract Scope |
While first principles computation has achieved great success in materials design and discovery, molecular dynamics (MD) simulations -- both classical and ab initio -- play unique roles in understanding materials mechanisms. MD simulations model the dynamics of atoms with femto-second resolution, which are difficult to directly assess in experiments, and thus can provide unique insights into these complex atomic processes. In this presentation, we will review a number of recent studies from our group, in which we leverage MD simulations for understanding complex phenomena in materials and interfaces, such as super-ionic conductors and solid-electrolyte interfaces. Beyond the understanding of fundamental mechanisms, we will also highlight the design principles one may devise from these simulations. |