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Title: Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes

Abstract

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.

Authors:
; ;  [1]
  1. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6138 (United States)
Publication Date:
OSTI Identifier:
21596887
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 84; Journal Issue: 13; Other Information: DOI: 10.1103/PhysRevB.84.132103; (c) 2011 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPARATIVE EVALUATIONS; COMPLEXES; CONFIGURATION; DEFECTS; EVOLUTION; INTERSTITIALS; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; SIMULATION; CALCULATION METHODS; CRYSTAL DEFECTS; CRYSTAL STRUCTURE; EVALUATION; POINT DEFECTS

Citation Formats

Haixuan, Xu, Osetsky, Yury N, and Stoller, Roger E. Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes. United States: N. p., 2011. Web. doi:10.1103/PHYSREVB.84.132103.
Haixuan, Xu, Osetsky, Yury N, & Stoller, Roger E. Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes. United States. doi:10.1103/PHYSREVB.84.132103.
Haixuan, Xu, Osetsky, Yury N, and Stoller, Roger E. Sat . "Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes". United States. doi:10.1103/PHYSREVB.84.132103.
@article{osti_21596887,
title = {Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes},
author = {Haixuan, Xu and Osetsky, Yury N and Stoller, Roger E},
abstractNote = {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.},
doi = {10.1103/PHYSREVB.84.132103},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 13,
volume = 84,
place = {United States},
year = {2011},
month = {10}
}