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Title: Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC): Fundamentals and Applications

Abstract

The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry. In order to estimate the fidelity of dynamics and accuracy of the simulation time, a general criterion is proposed and applied to two representative problems. Applications of SEAKMC for investigating the diffusion of interstitials and vacancies in bcc iron are presented and compared directly with MD simulations, demonstrating that SEAKMC provides results that formerly could be obtained only through MD. The correlation factor for interstitial diffusion in the dumbbell configuration, which is extremely difficult to obtain using MD, is predicted using SEAKMC. The limitations of SEAKMC are also discussed. The paper presents a comprehensive picture of the SEAKMC method in both its unique predictive capabilities and technically important details.

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:
1049110
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Journal of Physics: Condensed Matter
Additional Journal Information:
Journal Volume: 24; Journal Issue: 37; Journal ID: ISSN 0953-8984
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACCURACY; CONFIGURATION; DEFECTS; DIFFUSION; DIMERS; INTERSTITIALS; IRON; KINETICS; SIMULATION; SYMMETRY; VACANCIES

Citation Formats

Xu, Haixuan, Osetskiy, Yury N, and Stoller, Roger E. Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC): Fundamentals and Applications. United States: N. p., 2012. Web. doi:10.1088/0953-8984/24/37/375402.
Xu, Haixuan, Osetskiy, Yury N, & Stoller, Roger E. Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC): Fundamentals and Applications. United States. doi:10.1088/0953-8984/24/37/375402.
Xu, Haixuan, Osetskiy, Yury N, and Stoller, Roger E. Sun . "Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC): Fundamentals and Applications". United States. doi:10.1088/0953-8984/24/37/375402.
@article{osti_1049110,
title = {Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC): Fundamentals and Applications},
author = {Xu, Haixuan and Osetskiy, Yury N and Stoller, Roger E},
abstractNote = {The fundamentals of the framework and the details of each component of the self-evolving atomistic kinetic Monte Carlo (SEAKMC) are presented. The strength of this new technique is the ability to simulate dynamic processes with atomistic fidelity that is comparable to molecular dynamics (MD) but on a much longer time scale. The observation that the dimer method preferentially finds the saddle point (SP) with the lowest energy is investigated and found to be true only for defects with high symmetry. In order to estimate the fidelity of dynamics and accuracy of the simulation time, a general criterion is proposed and applied to two representative problems. Applications of SEAKMC for investigating the diffusion of interstitials and vacancies in bcc iron are presented and compared directly with MD simulations, demonstrating that SEAKMC provides results that formerly could be obtained only through MD. The correlation factor for interstitial diffusion in the dumbbell configuration, which is extremely difficult to obtain using MD, is predicted using SEAKMC. The limitations of SEAKMC are also discussed. The paper presents a comprehensive picture of the SEAKMC method in both its unique predictive capabilities and technically important details.},
doi = {10.1088/0953-8984/24/37/375402},
journal = {Journal of Physics: Condensed Matter},
issn = {0953-8984},
number = 37,
volume = 24,
place = {United States},
year = {2012},
month = {1}
}