| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2025 Technical Division Student Poster Contest
|
| Presentation Title |
SPG-93: A First-Principles Study of Self, Dilute, and Non-Dilute Solute Diffusion Properties of BCC Transition Metals |
| Author(s) |
Tanvir Rahman, Chelsey Hargather |
| On-Site Speaker (Planned) |
Tanvir Rahman |
| Abstract Scope |
Non-dilute diffusion in body-centered cubic systems remains an underexplored area without a standardized methodology to describe diffusion behavior between paired solutes. To address this, we developed a 12-frequency model and applied it to study diffusion in a W host lattice with paired Ta solutes. Our methodology was validated by comparing dilute Ta diffusion in W using a 54-atom supercell with experimental data. All calculations employed density functional theory with PBEsol as exchange correlation functional and the nudged elastic band method to calculate transition state energies. The calculations show that the highest jump frequency occurs when the host atom remains associated with both solute atoms after the jump (w13), while the lowest occurs with disassociation (w32). For the migration barrier, these jumps demonstrate an inverse relationship. This study provides a robust framework for understanding temperature-dependent diffusion mechanisms in BCC alloys, paving the way for future advancements in high-performance materials design. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Mechanical Properties |