Energy Landscape of Zirconia Phase Transitions.
J Am Chem Soc
; 137(25): 8010-3, 2015 Jul 01.
Article
em En
| MEDLINE
| ID: mdl-26075311
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Am Chem Soc
Ano de publicação:
2015
Tipo de documento:
Article
País de afiliação:
China