Markov-chain model of classified atomistic transition states for discrete kinetic Monte Carlo simulations
Classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The scheme is then used to determine transitions that can be applied in a lattice-based kinetic Monte Carlo (KMC) atomistic simulation model. The model results in an ef...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Default Article |
| Published: |
2011
|
| Subjects: | |
| Online Access: | https://hdl.handle.net/2134/15409 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|