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First-principles quantification of the stress-dependent tetragonal to monoclinic transformation barrier in 3 mol.% yttria stabilized zirconia
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DOI：10.1016/j.jeurceramsoc.2026.118711.png)
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Abstract
En 中文
We quantify, using first-principles generalized solid-state nudged elastic band calculations, the dependence of the intrinsic tetragonal-to-monoclinic transformation barrier on hydrostatic stress in bulk 3 mol.% yttria-stabilized zirconia (3YSZ). The results show that the transformation barrier decreases systematically under hydrostatic pressure and vanishes beyond a critical pressure, thereby triggering the transformation. In addition, the incorporation of hydroxyl ( ) species is found to destabilize the tetragonal phase by increasing the internal pressure within the lattice. These findings quantitatively illustrate the strong sensitivity of the tetragonal-monoclinic transformation barrier to lattice stress in bulk 3YSZ and clarify how incorporation may contribute to phase destabilization.
Keywords:
Yttria-stabilized zirconia
First-principles
Phase transformation
Energy barrier
Generalized solid-state NEB
Stresses
Journal
IF:
6.2
Papers:
1.7W
Citations:
5.1W
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