About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Bulk Metallic Glasses XX
|
Presentation Title |
Quantifying the Local Structure of Metallic Glass as a Function of Composition, Atomic Size, and Processing History |
Author(s) |
Thomas J. Hardin, Michael Chandross, Murray Daw |
On-Site Speaker (Planned) |
Thomas J. Hardin |
Abstract Scope |
We report a series of molecular dynamics simulations using the EAM-X potential (which allows us to model metallic alloys with an easy-to-change range of atomic size ratios and energetic parameters) to sample the design space of binary metallic glasses, varying composition, atomic size ratio, and thermomechanical processing history. We used data mining techniques (the Gaussian Integral Inner Product Distance with agglomerative clustering and diffusion maps) to map out the local structural states of the glass as a function of these variables. This analysis enables the development of a science basis for rule-of-thumb relationships between composition, atomic size, processing history, and local structure. This presentation additionally looks forward to synergistic use of atomistic data mining, existing glassy structural descriptors, and emerging characterization techniques to enhance the impact of local structure in metallic glass research. SNL is managed and operated by NTESS under DOE NNSA contract DE-NA0003525 (SAND2022-8662 A). |
Proceedings Inclusion? |
Planned: |
Keywords |
Machine Learning, Computational Materials Science & Engineering, Modeling and Simulation |