| About this Abstract |
| Meeting |
TMS Specialty Congress 2025
|
| Symposium
|
8th World Congress on Integrated Computational Materials Engineering (ICME 2025)
|
| Presentation Title |
Molecular Dynamics Study of Grain Boundaries as Defect Sinks Under Irradiation in LiAlO2 and LiAl5O8 |
| Author(s) |
Ankit Roy, Weilin Jiang, Giridhar Nandipati, Andrew M. Casella, David J. Senor, Ayoub Soulami, Ram Devanathan |
| On-Site Speaker (Planned) |
Ankit Roy |
| Abstract Scope |
Lithium aluminate ceramics, specifically LiAlO2 and LiAl5O8, hold significant potential for applications in nuclear environments due to their superior radiation tolerance. This study utilizes molecular dynamics simulations to investigate the role of grain boundaries (GB) in radiation-induced defect evolution within these materials. The simulations reveal distinct behaviors of lithium and aluminum atoms under displacement cascades, highlighting the GBs as efficient sinks for defects. Tritium behavior in LiAlO2 is also explored, with simulations indicating rapid migration and stable configuration formation with oxygen atoms, consistent with findings from first-principles ab initio simulations. The diffusion coefficient for tritium in LiAlO2 is calculated to be 1.33×10-14 m²/s, aligning closely with previously reported values, thereby validating the simulation framework. These findings suggest that LiAl5O8 exhibits enhanced defect healing properties compared to LiAlO2, attributed to more efficient atomic transfer between the grain and GB. |
| Proceedings Inclusion? |
Undecided |