| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
2023 Technical Division Student Poster Contest
|
| Presentation Title |
SPG-7: First-Principles Study of Vacancy Formation Energy in High-Entropy Alloys |
| Author(s) |
Christopher Lafferty, Chelsey Hargather |
| On-Site Speaker (Planned) |
Christopher Lafferty |
| Abstract Scope |
Diffusion is the main process of mass transfer within a material. Diffusion directly effects phase transformations, mechanical properties, and failure mechanisms. Experimentally, calculating diffusion coefficients in a high entropy alloy (HEA) is costly and time consuming, making the use of computational techniques based on first-principles a viable alternative. The goal of this work is to calculate vacancy formation energy (VFE), which refers to the amount of energy required to remove an atom from its
location within the lattice structure of a material. In the present work, a method for finding the VFE in a high-entropy alloy is presented which considers effects from the varying local environment. Magnetic
effects on the VFE are also studied in detail. To justify the methods of this work, VFE is calculated for a commonly studied ternary system, CoCrNi, then the same methods are applied to a quinary system, CoCrFeMnNi, and related back to diffusion properties. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
High-Entropy Alloys, Computational Materials Science & Engineering, |