Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

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

Abstract

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.

Authors:
 [1];  [1];  [1];  [2]
+ Show Author Affiliations
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1185642
Alternate Identifier(s):
OSTI ID: 1250315
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 100B; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING; off-lattice Kinetic Monte Carlo; iron; saddle-search; vacancy aggregation; interstitial-loop

Citation Formats

Beland, Laurent Karim, Osetskiy, Yury N., Stoller, Roger E., and Xu, Haixuan. Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms. United States: N. p., 2015. Web. doi:10.1016/j.commatsci.2014.12.001.
Copy to clipboard
Beland, Laurent Karim, Osetskiy, Yury N., Stoller, Roger E., & Xu, Haixuan. Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms. United States. https://doi.org/10.1016/j.commatsci.2014.12.001
Copy to clipboard
Beland, Laurent Karim, Osetskiy, Yury N., Stoller, Roger E., and Xu, Haixuan. Sat . "Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms". United States. https://doi.org/10.1016/j.commatsci.2014.12.001. https://www.osti.gov/servlets/purl/1185642.
Copy to clipboard
@article{osti_1185642,
title = {Kinetic Activation-Relaxation Technique and Self-Evolving Atomistic Kinetic Monte Carlo: Comparison of on-the-fly kinetic Monte Carlo algorithms},
author = {Beland, Laurent Karim and Osetskiy, Yury N. and Stoller, Roger E. and Xu, Haixuan},
abstractNote = {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.},
doi = {10.1016/j.commatsci.2014.12.001},
journal = {Computational Materials Science},
number = ,
volume = 100B,
place = {United States},
year = {Sat Feb 07 00:00:00 EST 2015},
month = {Sat Feb 07 00:00:00 EST 2015}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.commatsci.2014.12.001
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 17 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC
journal, June 2014

Comment on “Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales”
journal, May 2012

Cascade defect evolution processes: Comparison of atomistic methods
journal, November 2013

Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes
journal, October 2011

Solving the Puzzle of ⟨ 100 ⟩ Interstitial Loop Formation in bcc Iron
journal, June 2013

Molecular dynamics saddle search adaptive kinetic Monte Carlo
journal, June 2014

  • Chill, Samuel T.; Henkelman, Graeme
  • The Journal of Chemical Physics, Vol. 140, Issue 21
  • DOI: 10.1063/1.4880721

Understanding long-time vacancy aggregation in iron: A kinetic activation-relaxation technique study
journal, October 2014

  • Brommer, Peter; Béland, Laurent Karim; Joly, Jean-François
  • Physical Review B, Vol. 90, Issue 13
  • DOI: 10.1103/PhysRevB.90.134109

The behavior of small helium clusters near free surfaces in tungsten
journal, November 2014

Simulation of surface processes
journal, January 2011

Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table
journal, December 2001

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 115, Issue 21
  • DOI: 10.1063/1.1415500

Self-learning kinetic Monte Carlo method: Application to Cu(111)
journal, September 2005

Long time scale simulation of a grain boundary in copper
journal, July 2009

Adaptive kinetic Monte Carlo for first-principles accelerated dynamics
journal, September 2008

  • Xu, Lijun; Henkelman, Graeme
  • The Journal of Chemical Physics, Vol. 129, Issue 11
  • DOI: 10.1063/1.2976010

Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100)
journal, December 2009

  • Xu, Lijun; Mei, Donghai; Henkelman, Graeme
  • The Journal of Chemical Physics, Vol. 131, Issue 24
  • DOI: 10.1063/1.3281688

Long-timescale simulations of diffusion in molecular solids
journal, January 2012

  • Karssemeijer, L. J.; Pedersen, A.; Jónsson, H.
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 31
  • DOI: 10.1039/c2cp41634d

Calculations of diffusion in FCC binary alloys using on-the-fly kinetic Monte Carlo
journal, October 2008

Dynamical integration of a Markovian web: A first passage time approach
journal, August 2007

  • Boulougouris, Georgios C.; Theodorou, Doros N.
  • The Journal of Chemical Physics, Vol. 127, Issue 8
  • DOI: 10.1063/1.2753153

Atomistic surface erosion and thin film growth modelled over realistic time scales
journal, November 2011

  • Scott, Chris; Blackwell, Sabrina; Vernon, Louis
  • The Journal of Chemical Physics, Vol. 135, Issue 17
  • DOI: 10.1063/1.3657436

Sputtering of Au surfaces at realistic dose rates using molecular dynamics and on-the-fly kinetic Monte Carlo
journal, May 2013

  • Scott, Chris; Smith, Roger
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 303
  • DOI: 10.1016/j.nimb.2012.10.017

Replenish and Relax: Explaining Logarithmic Annealing in Ion-Implanted c -Si
journal, September 2013

Frequency factors and isotope effects in solid state rate processes
journal, January 1957

Extending the Time Scale in Atomistic Simulation of Materials
journal, August 2002

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Temperature-accelerated dynamics for simulation of infrequent events
journal, June 2000

  • So/rensen, Mads R.; Voter, Arthur F.
  • The Journal of Chemical Physics, Vol. 112, Issue 21
  • DOI: 10.1063/1.481576

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives
journal, October 1999

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 111, Issue 15
  • DOI: 10.1063/1.480097

Defect migration in crystalline silicon
journal, February 1999

Event-Based Relaxation of Continuous Disordered Systems
journal, November 1996

Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique
journal, December 2000

Comparison of methods for finding saddle points without knowledge of the final states
journal, November 2004

  • Olsen, R. A.; Kroes, G. J.; Henkelman, G.
  • The Journal of Chemical Physics, Vol. 121, Issue 20
  • DOI: 10.1063/1.1809574

Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
journal, December 2005

  • Heyden, Andreas; Bell, Alexis T.; Keil, Frerich J.
  • The Journal of Chemical Physics, Vol. 123, Issue 22
  • DOI: 10.1063/1.2104507

Optimized energy landscape exploration using the ab initio based activation-relaxation technique
journal, July 2011

  • Machado-Charry, Eduardo; Béland, Laurent Karim; Caliste, Damien
  • The Journal of Chemical Physics, Vol. 135, Issue 3
  • DOI: 10.1063/1.3609924

Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales
journal, March 2011

Building a kinetic Monte Carlo model with a chosen accuracy
journal, June 2013

  • Bhute, Vijesh J.; Chatterjee, Abhijit
  • The Journal of Chemical Physics, Vol. 138, Issue 24
  • DOI: 10.1063/1.4812319

Accuracy of a Markov state model generated by searching for basin escape pathways
journal, February 2013

  • Bhute, Vijesh J.; Chatterjee, Abhijit
  • The Journal of Chemical Physics, Vol. 138, Issue 8
  • DOI: 10.1063/1.4792439

Structural Relaxation Made Simple
journal, October 2006

An energy basin finding algorithm for kinetic Monte Carlo acceleration
journal, April 2010

  • Puchala, Brian; Falk, Michael L.; Garikipati, Krishna
  • The Journal of Chemical Physics, Vol. 132, Issue 13
  • DOI: 10.1063/1.3369627

Efficient Sampling of Saddle Points with the Minimum-Mode Following Method
journal, January 2011

  • Pedersen, Andreas; Hafstein, Sigurdur F.; Jónsson, Hannes
  • SIAM Journal on Scientific Computing, Vol. 33, Issue 2
  • DOI: 10.1137/100792743

Bowl breakout: Escaping the positive region when searching for saddle points
journal, July 2014

  • Pedersen, Andreas; Luiser, Mathieu
  • The Journal of Chemical Physics, Vol. 141, Issue 2
  • DOI: 10.1063/1.4885852

Calculating rate constants and committor probabilities for transition networks by graph transformation
journal, May 2009

  • Wales, David J.
  • The Journal of Chemical Physics, Vol. 130, Issue 20
  • DOI: 10.1063/1.3133782

A local superbasin kinetic Monte Carlo method
journal, April 2013

  • Fichthorn, Kristen A.; Lin, Yangzheng
  • The Journal of Chemical Physics, Vol. 138, Issue 16
  • DOI: 10.1063/1.4801869

Energy landscape of small clusters of self-interstitial dumbbells in iron
journal, March 2011

Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces
journal, March 2009

  • Cancès, E.; Legoll, F.; Marinica, M. -C.
  • The Journal of Chemical Physics, Vol. 130, Issue 11
  • DOI: 10.1063/1.3088532

Two-band modeling of α -prime phase formation in Fe-Cr
journal, December 2005

Comparison of empirical interatomic potentials for iron applied to radiation damage studies
journal, November 2010

A Simplified Eigenvector-Following Technique for Locating Transition Points in an Energy Landscape
journal, October 2005

  • Mauro, John C.; Loucks, Roger J.; Balakrishnan, Jitendra
  • The Journal of Physical Chemistry A, Vol. 109, Issue 42
  • DOI: 10.1021/jp053581t

Atomistic simulations of rare events using gentlest ascent dynamics
journal, March 2012

  • Samanta, Amit; E., Weinan
  • The Journal of Chemical Physics, Vol. 136, Issue 12
  • DOI: 10.1063/1.3692803
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Atomistic-object kinetic Monte Carlo simulations of irradiation damage in tungsten
    journal, May 2019

    • Mason, D. R.; Sand, A. E.; Dudarev, S. L.
    • Modelling and Simulation in Materials Science and Engineering, Vol. 27, Issue 5
    • DOI: 10.1088/1361-651x/ab1a1e

    Intrinsic charge trapping in amorphous oxide films: status and challenges
    journal, May 2018

    • Strand, Jack; Kaviani, Moloud; Gao, David
    • Journal of Physics: Condensed Matter, Vol. 30, Issue 23
    • DOI: 10.1088/1361-648x/aac005

    Diffusion and interaction of prismatic dislocation loops simulated by stochastic discrete dislocation dynamics
    journal, July 2019

    Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique
    journal, October 2019

    Atomistic-Object Kinetic Monte Carlo simulations of irradiation damage in tungsten
    text, January 2019

      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: