The solid phase transitions of zirconia are important phenomena for many industrial applications. Due to the lack of tools for resolving the atom displacement pattern, the transition kinetics has been disputing for over sixty years. Here first principles based Stochastic Surface Walking (SSW) pathway sampling is utilized for resolving the mechanism of ZrO<sub>2</sub> tetragonal-to-monoclinic solid phase transition. Two types of lattice and atom correspondence allowed in phase transition are determined for the first time from energy criterion, which are originated from two energy-nearly-degenerate lowest transition pathways and one stress-induced ferroelastic transition channel of tetragonal phase. An orthorhombic crystal phase (Pbc2/1) is discovered to be a trapping state at low temperatures in phase transition, the presence of which does not create new orientation relation but deters transformation toughening significantly. This new finding may facilitate the design of new functional oxide materials in ceramic industry.

Energy landscape of zirconia phase transitions

251st National Meeting (2016)

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