Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia
| Autor: | Ricardo H. R. Castro, Haoyan Sha, Shenli Zhang, Roland Faller |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Diffusion Doping General Physics and Astronomy Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Nanocrystalline material 0104 chemical sciences Molecular dynamics Ionic conductivity Grain boundary Cubic zirconia Physical and Theoretical Chemistry 0210 nano-technology Yttria-stabilized zirconia |
| Zdroj: | Zhang, S; Sha, H; Castro, RHR; & Faller, R. (2018). Atomistic modeling of La3+doping segregation effect on nanocrystalline yttria-stabilized zirconia. Physical Chemistry Chemical Physics, 20(19), 13215-13223. doi: 10.1039/c8cp02010h. UC Davis: Retrieved from: http://www.escholarship.org/uc/item/72p6z678 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c8cp02010h |
| Popis: | © 2018 the Owner Societies. The effect of La3+doping on the structure and ionic conductivity change in nanocrystalline yttria-stabilized zirconia (YSZ) was studied using a combination of Monte Carlo and molecular dynamics simulations. The simulation revealed the segregation of La3+at eight tilt grain boundary (GB) structures and predicted an average grain boundary (GB) energy decrease of 0.25 J m-2, which is close to the experimental values reported in the literature. Cation stabilization was found to be the main reason for the GB energy decrease, and energy fluctuations near the grain boundary are smoothed out with La3+segregation. Both dynamic and energetic analysis on the Σ13(510)/[001] GB structure revealed La3+doping hinders O2-diffusion in the GB region, where the diffusion coefficient monotonically decreases with increasing La3+doping concentration. The effect was attributed to the increase in the site-dependent migration barriers for O2-hopping caused by segregated La3+, which also leads to anisotropic diffusion at the GB. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|