About this Abstract |
Meeting |
TMS Specialty Congress 2024
|
Symposium
|
2nd World Congress on Artificial Intelligence in Materials & Manufacturing (AIM 2024)
|
Presentation Title |
Predicting Interfacial Solute Segregation in Nanocrystalline Alloys Using Advanced Atomic Descriptors and Machine Learning Schemes |
Author(s) |
Jacob P. Tavenner, Ankit Gupta, Garritt J. Tucker |
On-Site Speaker (Planned) |
Garritt J. Tucker |
Abstract Scope |
It is well known that alloying elements can drastically improve the stability and strength of interfaces (i.e., grain boundaries (GBs)) in nanocrystalline materials. However, the underlying relationships between interfacial atomic environments and their segregation tendencies are complex and not fully understood. In this study, the interfacial solute segregation behavior of P in nanocrystalline Ni alloys is investigated. It is shown that the solute segregation behavior of GBs, especially in nanocrystalline structures, cannot be properly captured with average measures such as GB misorientation and energy. A set of higher-order atomic descriptors is leveraged to efficiently quantify disordered atomic environments. Machine learning techniques are utilized in concert with these atomic descriptors to predict segregation tendencies and elucidate complex relationships relating segregation potential to changes in the local Gaussian density. This effort elucidates the role that artificial intelligence can potentially play in accelerating materials discovery such as designing alloys with exceptional thermo-mechanical stability. |
Proceedings Inclusion? |
Definite: Other |