Energy Landscape of Zirconia Phase Transitions
Shu-Hui Guan1, Xiao-Jie Zhang1, Zhi-Pan Liu1
1Collaborative Innovation Center of Chemistry for Energy Material, Key Laboratory of Computational Physical Science (Ministry of Education), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China.
Abstract:
The solid-phase transitions of zirconia are important phenomena for many industrial applications. Because of the lack of tools for resolving the atom displacement pattern, the transition kinetics has been disputed for over 60 years. Here, first-principles-based stochastic surface walking (SSW) pathway sampling is utilized for resolving the mechanism of ZrO2 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 nearly energy-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.
More Related Videos
08:54Synthesis and Exfoliation of Discotic Zirconium Phosphates to Obtain Colloidal Liquid Crystals
Published on: May 25, 2016
08:29Multi-material Ceramic-Based Components – Additive Manufacturing of Black-and-white Zirconia Components by Thermoplastic 3D-Printing (CerAM - T3DP)
Published on: January 7, 2019
Related Concept Videos
Phase Transitions: Sublimation and Deposition
Phase Transitions
Phase Transitions
Phase Diagrams of Ternary Systems
Phase Diagram
Phase Diagram
