About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
Atomistic Simulations Linked to Experiments to Understand Mechanical Behavior: A MPMD Symposium in Honor of Professor Diana Farkas
|
Presentation Title |
Development of an Analytical Surface Energy Model for Arbitrary (hkl) Surfaces in FCC and BCC Metals and Alloys |
Author(s) |
Axel Seoane, Xian-Ming Bai |
On-Site Speaker (Planned) |
Xian-Ming Bai |
Abstract Scope |
Surface energy is a fundamental material property governing fracture, wetting, catalysis, absorption, and equilibrium crystalline shape. For example, it is half of the minimum fracture energy per area during a brittle fracture. Surface energy is anisotropic as it depends on the crystallographic orientation of a (hkl) surface. Determining surface energy and its anisotropy is time-consuming in both experiments and atomistic simulations. The analytical model by Farkas et al only works for (hk0) surfaces. Here we improve Mackenzie’s classical broken-bond model and derive a truly analytical model without using any adjustable parameters or empirical fitting. The model only requires three basic surface energies (100, 110, 111) as input while it can predict arbitrary (hkl) surface energies in both FCC and BCC metals. The model has been validated against 4000+ independent surface energies in 46 BCC and FCC metals. The model also works well for multi-component systems including high-entropy alloys. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Mechanical Properties |