| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2025 Technical Division Student Poster Contest
|
| Presentation Title |
SPU-30: Electron Localization as an Indicator of Macroscopic Properties in Compositionally Complex Brass Alloys |
| Author(s) |
Jose Ortiz, Jared Kim, Aurora Pribram-Jones, Jonas Kaufman, Lori Bassman, Kevin Laws |
| On-Site Speaker (Planned) |
Jose Ortiz |
| Abstract Scope |
The electron localization function, computed via density functional theory, provides a measure of how uniformly electrons are distributed within a structure. This work investigates several Cu-Mn-Ni-Al and Cu-Mn-Ni-Zn alloys to identify regions of high electron localization within their face-centered cubic crystal structure. Highly localized electron density is associated with directional covalent bonding patterns, which can be correlated with mechanical properties, such as an increase in hardness, moduli, and yield strength, and a decrease in ductility. Compositional variation produces different levels of directional localization, particularly between manganese atoms. Prominent delocalization rings have been observed around zinc atoms, potentially correlating to higher experimental ductility values. With the incorporation of spin polarization in the calculations, the delocalization rings around zinc have been disrupted. Future work will focus on refining the treatment of magnetic moments due its critical role in determining the alloys' electronic structure and potential impact on computed localization patterns. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, High-Entropy Alloys |