Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes
- Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6138 (United States)
An accelerated atomistic kinetic Monte Carlo (KMC) approach for evolving complex atomistic structures has been developed. The method incorporates on-the-fly calculations of transition states (TSs) with a scheme for defining active volumes (AVs) in an off-lattice (relaxed) system. In contrast to conventional KMC models that require all reactions to be predetermined, this approach is self-evolving and any physically relevant motion or reaction may occur. Application of this self-evolving atomistic kinetic Monte Carlo (SEAK-MC) approach is illustrated by predicting the evolution of a complex defect configuration obtained in a molecular dynamics (MD) simulation of a displacement cascade in Fe. Over much longer times, it was shown that interstitial clusters interacting with other defects may change their structure, e.g., from glissile to sessile configuration. The direct comparison with MD modeling confirms the atomistic fidelity of the approach, while the longer time simulation demonstrates the unique capability of the model.
- OSTI ID:
- 21596887
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 13; Other Information: DOI: 10.1103/PhysRevB.84.132103; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
Similar Records
Cascade Defect Evolution Processes: Comparison of Atomistic Methods
Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC): Fundamentals and Applications