Energy Landscape of Zirconia Phase Transitions.

摘要: The solid-phase transitions of zirconia are important phenomena for many industrial applications. Because the lack tools resolving atom displacement pattern, transition kinetics has been disputed over 60 years. Here, first-principles-based stochastic surface walking (SSW) pathway sampling is utilized mechanism ZrO2 tetragonal-to-monoclinic transition. Two types lattice and correspondence allowed in phase determined first time from energy criterion, which originated two nearly energy-degenerate lowest-transition pathways one stress-induced ferroelastic channel tetragonal phase. An orthorhombic crystal (Pbc2/1) discovered to be a trapping state at low temperatures transition, presence does not create new orientation relation but deters transformation toughening significantly. This finding may facilitate design functional oxide materials ceramic ind...