About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Advanced Materials for Energy Conversion and Storage VII
|
Presentation Title |
Breaking Atomic-level Ordering via Biaxial Strain in Functional Oxides: A DFT Study |
Author(s) |
Kanishk D. Rawat, Dilpuneet S Aidhy, Dillon Fong |
On-Site Speaker (Planned) |
Kanishk D. Rawat |
Abstract Scope |
We elucidate the effects of interfacial strain on oxygen vacancy ordering in fluorite δ-Bi2O3 and perovskite LaNiO2.5, and cation ordering in pyrochlore Gd2Ti2O7 using first principles calculations. By applying biaxial strains, we find that the <110>-<111> oxygen vacancy order in δ-Bi2O3 is broken resulting in faster diffusion of oxygen ions. Similarly, the interfacial strain can be used to leverage both ordered and disordered arrangement of vacancies in LaNiO2.5. Finally, the interfacial strain can also break the cation order in Gd2Ti2O7, where Gd and Ti antisites can be created on the cation sublattice that contributes to enhanced radiation tolerance and oxygen diffusivity. These results show that interfacial strain, which is commonly observed at heterointerfaces, can be used to gain control over ordered and disordered arrangement of defects that may open new opportunities to functionalize ceramic oxides. |
Proceedings Inclusion? |
Planned: |
Keywords |
Thin Films and Interfaces, Computational Materials Science & Engineering, Other |