| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Thermodynamics and Kinetics of Alloys III
|
| Presentation Title |
Comparative Analysis of Dislocation Energy Surfaces in Face Centered Cubic Systems: Gamma Surface Approach vs. Nudged Elastic Band Method |
| Author(s) |
Yi Wang, Michael Gao |
| On-Site Speaker (Planned) |
Yi Wang |
| Abstract Scope |
Understanding slip systems is crucial for predicting the development of dislocation cores and tailoring the mechanical behavior of materials. Accurately describing the energy landscape concerning lattice slipping and local atomic relaxation is key to simulating these processes. Currently, the most popular approach in density functional theory calculations is the gamma surface method. This method provides a 2D map representing the energy of a crystal as one plane of atoms is displaced relative to another along a slip plane, with atoms only allowed to relax in the direction perpendicular to the slip plane. In this work, we use the Face Centered Cubic (FCC) system as a benchmark to compare the dislocation energy surface obtained from the gamma surface approach with that from the nudged elastic band method, where atomic positions at the stable stacking fault points can be fully relaxed. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, High-Entropy Alloys, Iron and Steel |