Jun-Hong Li

Interface-Controlled Phase Stability in Polymorphic HfO$_2$ Revealed by Machine-Learning Atomistic Simulations

HfO$_2$ exhibits rich polymorphism, and competition among different phases underpins many of its functional properties. Yet bulk free-energy relations alone cannot explain phase selection at mixed-phase boundaries, where interface orientation and structural continuity constrain collective rearrangements. Here, using ma...