Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms

Journal Article · 07 February 2015 · Computational Materials Science

DOI: https://doi.org/10.1016/j.commatsci.2014.12.001 · OSTI ID:1185642

Beland, Laurent Karim ^[1]; Osetskiy, Yury N. ^[1]; Stoller, Roger E. ^[1]; Xu, Haixuan ^[2]

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1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
2. Univ. of Tennessee, Knoxville, TN (United States)

Here, we present a comparison of the Kinetic Activation–Relaxation Technique (k-ART) and the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC), two off-lattice, on-the-fly Kinetic Monte Carlo (KMC) techniques that were recently used to solve several materials science problems. We show that if the initial displacements are localized the dimer method and the Activation–Relaxation Technique nouveau provide similar performance. We also show that k-ART and SEAKMC, although based on different approximations, are in agreement with each other, as demonstrated by the examples of 50 vacancies in a 1950-atom Fe box and of interstitial loops in 16,000-atom boxes. Generally speaking, k-ART’s treatment of geometry and flickers is more flexible, e.g. it can handle amorphous systems, and rigorous than SEAKMC’s, while the later’s concept of active volumes permits a significant speedup of simulations for the systems under consideration and therefore allows investigations of processes requiring large systems that are not accessible if not localizing calculations.

• Research Organization: Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)
• Grant/Contract Number: AC05-00OR22725
• OSTI ID: 1185642
• Alternate ID(s): OSTI ID: 1250315
• Journal Information: Computational Materials Science, Vol. 100B; ISSN 0927-0256
• Publisher: ElsevierCopyright Statement
• Country of Publication: United States
• Language: English