About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Designing Mechanochemically Active Nanocrystalline Alloys Using Atomistic Simulations |
| Author(s) |
Scott Bobbitt, Michael Chandross, Frank DelRio, Tomas Babuska, David Montes de Oca Zapiain, John Curry |
| On-Site Speaker (Planned) |
Scott Bobbitt |
| Abstract Scope |
Sliding electrical contacts (generally unlubricated metals) have been observed to form surface films under mechanical stresses. We previously reported formation of an ultra-lubricious amorphous carbon film on nanocrystalline Pt-Au alloys under sliding contact exposed to trace levels of organic compounds. The mechanisms governing mechanical and catalytic properties of alloys are complex and depend on microstructure, chemical composition, and electronic structure, leading to an intractably large design space. Here, we use high-throughput atomistic modeling coupled with machine learning to understand these interrelated aspects of nanocrystalline alloys and how they impact mechanical stability and catalytic activity. We will discuss high-throughput density functional theory simulations for hundreds of binary alloys to facilitate design of highly active or inert alloys with desirable mechanical properties. We will also discuss molecular dynamics simulations probing the effects of composition, thermodynamics of mixing and microstructure.
SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525 (SAND2025-07862A) |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Thin Films and Interfaces, Machine Learning |