Emergence of microstructure and oxygen diffusion in yttrium-stabilized cubic zirconia
- Resource Type
- Authors
- Kostya Trachenko; Martin T. Dove; C. Yang; Steve Hull; Ilian T. Todorov
- Source
- Physical Review B. 97
- Subject
- Materials science
Diffusion
Analytical chemistry
chemistry.chemical_element
02 engineering and technology
Yttrium
010402 general chemistry
021001 nanoscience & nanotechnology
Microstructure
01 natural sciences
0104 chemical sciences
Condensed Matter::Materials Science
Molecular dynamics
chemistry
Cubic form
Oxygen diffusion
Cubic zirconia
0210 nano-technology
- Language
- ISSN
- 2469-9969
2469-9950
Large-scale molecular dynamics simulations have been used to study the microstructure in Y-doped ${\mathrm{ZrO}}_{2}$. From simulations performed as a function of composition the dependence of microstructure on composition is quantified, showing how it is formed from two coexisting phases, and the transformation to the stabilized cubic form is observed at higher concentrations of yttrium and higher temperatures. The effect of composition and temperature on oxygen diffusion is also studied, showing strong correlations between microstructure and diffusion.