About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Kinetic Monte Carlo Simulations of BCC Crystal Surfaces with Applications to Chromium, Titanium, and Nitinol |
Author(s) |
Pheobe Appel, Divya Sharma, Paulette Clancy, Jonah Erlebacher |
On-Site Speaker (Planned) |
Pheobe Appel |
Abstract Scope |
There is a subtle but critical challenge in using mesoscale (10-100 nm) kinetic Monte Carlo (KMC) to simulate surface diffusion in body-centered cubic (BCC) crystals, namely, that the common “bond breaking model” in which the activation barrier for diffusion is proportional to the local coordination, cannot be applied. This is because basic surface migration events require second near-neighbor jumps, e.g., adatoms in (001) terraces jumping from body center to body center. To account for the complex mechanisms of surface diffusion found on BCC surfaces, we developed heuristic models for site-dependent surface migration that includes both first- and second-near neighbor information, and that were validated by DFT calculations. The simulation methodology was applied to chromium, titanium, and Nitinol and used to simulate the kinetic evolution of nanoparticles of these materials toward their Wulff shapes. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |