Kinetic activation-relaxation technique and self-evolving atomistic kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms

Laurent Karim Béland, Yuri N. Osetsky, Roger E. Stoller, Haixuan Xu

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)124-134
Number of pages11
JournalComputational Materials Science
Volume100
Issue numberPB
DOIs
StatePublished - Apr 1 2015

Funding

Research at the Oak Ridge National Laboratory sponsored by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division , “Center for Defect Physics,” an Energy Frontier Research Center . LKB acknowledges a fellowship awarded by the Fonds Québécois de recherche Nature et Technologies .

Keywords

  • Interstitial-loop
  • Iron
  • Off-lattice Kinetic Monte Carlo
  • Saddle-search
  • Vacancy aggregation

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