Inherent Simple Cubic Lattice Being Responsible for Ultrafast Solid-Phase Change of Ge₂Sb₂Te₅

Crystallization of solid is generally slow in kinetics for atoms trapped in solids. Phase-change materials (PCMs) challenge current theory on its ultrafast reversible amorphous-to-crystal transition. Here by using the stochastic surface walking global optimization method, we establish the first global potential energy surface (PES) for Ge₂Sb₂Te₅. By analyzing all structures on the global PES, we show that an inherent structural pattern of simple cubic lattice is present universally in low-energy structures, either globally in a newly found metastable simple cubic crystal phase or locally in the amorphous structures. Our solid-to-solid reaction pathway sampling reveals that this simple cubic lattice plays a critical role in the rapid amorphous-to-crystal transition, which occurs via dynamic vacancy creation/annihilation, Martensitic-type {100} shearing, and diffusionless local relaxation. This knowledge from global PES allows the prediction of PCMs by linking the phase-change kinetics with the geometry of metastable phases.