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Title: Simulating Complex Atomistic Processes: On-the Fly Kinetic Monte Carlo 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 with a new scheme for defining active volumes in an off-lattice (relaxed) system. In contrast to conventional KMC models that require all reactions to be predetermined, the new 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 new approach, while the longer time simulation demonstrates the new capability of the model.

Authors:
 [1];  [1];  [1]
  1. ORNL
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1029574
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 84; Journal Issue: 84; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; CONFIGURATION; DEFECTS; INTERSTITIALS; KINETICS; MONTE CARLO METHOD; SIMULATION; Point Defect; bcc Iron; Kinetic Monte Carlo

Citation Formats

Xu, Haixuan, Osetskiy, Yury N, and Stoller, Roger E. Simulating Complex Atomistic Processes: On-the Fly Kinetic Monte Carlo with Selective Active Volumes. United States: N. p., 2011. Web. doi:10.1103/PhysRevB.84.132103.
Xu, Haixuan, Osetskiy, Yury N, & Stoller, Roger E. Simulating Complex Atomistic Processes: On-the Fly Kinetic Monte Carlo with Selective Active Volumes. United States. doi:10.1103/PhysRevB.84.132103.
Xu, Haixuan, Osetskiy, Yury N, and Stoller, Roger E. Sat . "Simulating Complex Atomistic Processes: On-the Fly Kinetic Monte Carlo with Selective Active Volumes". United States. doi:10.1103/PhysRevB.84.132103.
@article{osti_1029574,
title = {Simulating Complex Atomistic Processes: On-the Fly Kinetic Monte Carlo with Selective Active Volumes},
author = {Xu, Haixuan and Osetskiy, 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 with a new scheme for defining active volumes in an off-lattice (relaxed) system. In contrast to conventional KMC models that require all reactions to be predetermined, the new 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 new approach, while the longer time simulation demonstrates the new capability of the model.},
doi = {10.1103/PhysRevB.84.132103},
journal = {Physical Review B},
issn = {1098-0121},
number = 84,
volume = 84,
place = {United States},
year = {2011},
month = {1}
}