About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Segregation Tendency of Dopants to MgAl2O4 Spinel Grain Boundary: Atomistic Calculations and Experimental Measurements |
| Author(s) |
Abigail Hogue, Christopher Marvel, Blas Uberuaga, Samrat Choudhury |
| On-Site Speaker (Planned) |
Abigail Hogue |
| Abstract Scope |
Co-segregation of dopants to spinel grain boundaries are known to produce abrupt changes in boundary mobility, leading to abnormal grain growth in rare-earth-doped spinel. In this study we investigated the segregation of dopant Eu and Si to MgAl2O4 grain boundaries using atomistic simulations. As a first step, we used electronic structure calculations to identify the dominant defect reaction of Eu and Si in bulk MgAl2O4 as well as the mutual electronic interactions between the dopants. Later, systematic molecular dynamics simulations were conducted to calculate the segregation tendency of individual dopants as well as co-doping to {100}, {110} and {111} grain boundaries. It was observed that the segregation tendency of these dopants depends strongly on the grain boundary characteristics. Segregation tendency of these dopants was later compared with experimental measurements. Together, these calculations provide insights about dopant-driven chemistry at spinel grain boundary to abnormal grain growth observed experimentally. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Ceramics, Modeling and Simulation |