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

Beland, Laurent Karim; Osetskiy, Yury N.; Stoller, Roger E.; Xu, Haixuan

doi:10.1016/j.commatsci.2014.12.001

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

Journal Article · Sat Feb 07 00:00:00 EST 2015 · Computational Materials Science

DOI:https://doi.org/10.1016/j.commatsci.2014.12.001· OSTI ID:1185642

Beland, Laurent Karim ^[1]; Osetskiy, Yury N. ^[1]; Stoller, Roger E. ^[1]; Xu, Haixuan ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)

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.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: 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 Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185642

Alternate ID(s):: OSTI ID: 1250315

Journal Information:: Computational Materials Science, Vol. 100B; ISSN 0927-0256

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 17 works

Citation information provided by
Web of Science

References (46)

Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC Jiang, H.; Jiang, C.; Morgan, D. Computational Materials Science, Vol. 89 https://doi.org/10.1016/j.commatsci.2014.03.051	journal	June 2014
Comment on “Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales” Brommer, Peter; Mousseau, Normand Physical Review Letters, Vol. 108, Issue 21 https://doi.org/10.1103/PhysRevLett.108.219601	journal	May 2012
Cascade defect evolution processes: Comparison of atomistic methods Xu, Haixuan; Stoller, Roger E.; Osetsky, Yury N. Journal of Nuclear Materials, Vol. 443, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.07.001	journal	November 2013
Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes Xu, Haixuan; Osetsky, Yury N.; Stoller, Roger E. Physical Review B, Vol. 84, Issue 13 https://doi.org/10.1103/PhysRevB.84.132103	journal	October 2011
Solving the Puzzle of $⟨ 100 ⟩$ Interstitial Loop Formation in bcc Iron Xu, Haixuan; Stoller, Roger E.; Osetsky, Yury N. Physical Review Letters, Vol. 110, Issue 26 https://doi.org/10.1103/PhysRevLett.110.265503	journal	June 2013
Molecular dynamics saddle search adaptive kinetic Monte Carlo Chill, Samuel T.; Henkelman, Graeme The Journal of Chemical Physics, Vol. 140, Issue 21 https://doi.org/10.1063/1.4880721	journal	June 2014
Understanding long-time vacancy aggregation in iron: A kinetic activation-relaxation technique study Brommer, Peter; Béland, Laurent Karim; Joly, Jean-François Physical Review B, Vol. 90, Issue 13 https://doi.org/10.1103/PhysRevB.90.134109	journal	October 2014
The behavior of small helium clusters near free surfaces in tungsten Barashev, A. V.; Xu, H.; Stoller, R. E. Journal of Nuclear Materials, Vol. 454, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2014.08.033	journal	November 2014
Simulation of surface processes Jonsson, H. Proceedings of the National Academy of Sciences, Vol. 108, Issue 3 https://doi.org/10.1073/pnas.1006670108	journal	January 2011
Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 115, Issue 21 https://doi.org/10.1063/1.1415500	journal	December 2001
Self-learning kinetic Monte Carlo method: Application to Cu(111) Trushin, Oleg; Karim, Altaf; Kara, Abdelkader Physical Review B, Vol. 72, Issue 11 https://doi.org/10.1103/PhysRevB.72.115401	journal	September 2005
Long time scale simulation of a grain boundary in copper Pedersen, Andreas; Henkelman, Graeme; Schiøtz, Jakob New Journal of Physics, Vol. 11, Issue 7 https://doi.org/10.1088/1367-2630/11/7/073034	journal	July 2009
Adaptive kinetic Monte Carlo for first-principles accelerated dynamics Xu, Lijun; Henkelman, Graeme The Journal of Chemical Physics, Vol. 129, Issue 11 https://doi.org/10.1063/1.2976010	journal	September 2008
Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100) Xu, Lijun; Mei, Donghai; Henkelman, Graeme The Journal of Chemical Physics, Vol. 131, Issue 24 https://doi.org/10.1063/1.3281688	journal	December 2009
Long-timescale simulations of diffusion in molecular solids Karssemeijer, L. J.; Pedersen, A.; Jónsson, H. Physical Chemistry Chemical Physics, Vol. 14, Issue 31 https://doi.org/10.1039/c2cp41634d	journal	January 2012
Calculations of diffusion in FCC binary alloys using on-the-fly kinetic Monte Carlo Bleda, E. A.; Gao, Xing; Daw, Murray S. Computational Materials Science, Vol. 43, Issue 4 https://doi.org/10.1016/j.commatsci.2008.01.001	journal	October 2008
Dynamical integration of a Markovian web: A first passage time approach Boulougouris, Georgios C.; Theodorou, Doros N. The Journal of Chemical Physics, Vol. 127, Issue 8 https://doi.org/10.1063/1.2753153	journal	August 2007
Atomistic surface erosion and thin film growth modelled over realistic time scales Scott, Chris; Blackwell, Sabrina; Vernon, Louis The Journal of Chemical Physics, Vol. 135, Issue 17 https://doi.org/10.1063/1.3657436	journal	November 2011
Sputtering of Au surfaces at realistic dose rates using molecular dynamics and on-the-fly kinetic Monte Carlo Scott, Chris; Smith, Roger Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 303 https://doi.org/10.1016/j.nimb.2012.10.017	journal	May 2013
Replenish and Relax: Explaining Logarithmic Annealing in Ion-Implanted $c$ -Si Béland, Laurent Karim; Anahory, Yonathan; Smeets, Dries Physical Review Letters, Vol. 111, Issue 10 https://doi.org/10.1103/PhysRevLett.111.105502	journal	September 2013
Frequency factors and isotope effects in solid state rate processes Vineyard, George H. Journal of Physics and Chemistry of Solids, Vol. 3, Issue 1-2 https://doi.org/10.1016/0022-3697(57)90059-8	journal	January 1957
Extending the Time Scale in Atomistic Simulation of Materials Voter, Arthur F.; Montalenti, Francesco; Germann, Timothy C. Annual Review of Materials Research, Vol. 32, Issue 1 https://doi.org/10.1146/annurev.matsci.32.112601.141541	journal	August 2002
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Temperature-accelerated dynamics for simulation of infrequent events So/rensen, Mads R.; Voter, Arthur F. The Journal of Chemical Physics, Vol. 112, Issue 21 https://doi.org/10.1063/1.481576	journal	June 2000
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 111, Issue 15 https://doi.org/10.1063/1.480097	journal	October 1999
Defect migration in crystalline silicon Munro, Lindsey J.; Wales, David J. Physical Review B, Vol. 59, Issue 6 https://doi.org/10.1103/PhysRevB.59.3969	journal	February 1999
Event-Based Relaxation of Continuous Disordered Systems Barkema, G. T.; Mousseau, Normand Physical Review Letters, Vol. 77, Issue 21 https://doi.org/10.1103/PhysRevLett.77.4358	journal	November 1996
Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique Malek, Rachid; Mousseau, Normand Physical Review E, Vol. 62, Issue 6 https://doi.org/10.1103/PhysRevE.62.7723	journal	December 2000
Comparison of methods for finding saddle points without knowledge of the final states Olsen, R. A.; Kroes, G. J.; Henkelman, G. The Journal of Chemical Physics, Vol. 121, Issue 20 https://doi.org/10.1063/1.1809574	journal	November 2004
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method Heyden, Andreas; Bell, Alexis T.; Keil, Frerich J. The Journal of Chemical Physics, Vol. 123, Issue 22 https://doi.org/10.1063/1.2104507	journal	December 2005
Optimized energy landscape exploration using the ab initio based activation-relaxation technique Machado-Charry, Eduardo; Béland, Laurent Karim; Caliste, Damien The Journal of Chemical Physics, Vol. 135, Issue 3 https://doi.org/10.1063/1.3609924	journal	July 2011
Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales Fan, Yue; Kushima, Akihiro; Yip, Sidney Physical Review Letters, Vol. 106, Issue 12 https://doi.org/10.1103/PhysRevLett.106.125501	journal	March 2011
Building a kinetic Monte Carlo model with a chosen accuracy Bhute, Vijesh J.; Chatterjee, Abhijit The Journal of Chemical Physics, Vol. 138, Issue 24 https://doi.org/10.1063/1.4812319	journal	June 2013
Accuracy of a Markov state model generated by searching for basin escape pathways Bhute, Vijesh J.; Chatterjee, Abhijit The Journal of Chemical Physics, Vol. 138, Issue 8 https://doi.org/10.1063/1.4792439	journal	February 2013
Structural Relaxation Made Simple Bitzek, Erik; Koskinen, Pekka; Gähler, Franz Physical Review Letters, Vol. 97, Issue 17 https://doi.org/10.1103/PhysRevLett.97.170201	journal	October 2006
An energy basin finding algorithm for kinetic Monte Carlo acceleration Puchala, Brian; Falk, Michael L.; Garikipati, Krishna The Journal of Chemical Physics, Vol. 132, Issue 13 https://doi.org/10.1063/1.3369627	journal	April 2010
Efficient Sampling of Saddle Points with the Minimum-Mode Following Method Pedersen, Andreas; Hafstein, Sigurdur F.; Jónsson, Hannes SIAM Journal on Scientific Computing, Vol. 33, Issue 2 https://doi.org/10.1137/100792743	journal	January 2011
Bowl breakout: Escaping the positive region when searching for saddle points Pedersen, Andreas; Luiser, Mathieu The Journal of Chemical Physics, Vol. 141, Issue 2 https://doi.org/10.1063/1.4885852	journal	July 2014
Calculating rate constants and committor probabilities for transition networks by graph transformation Wales, David J. The Journal of Chemical Physics, Vol. 130, Issue 20 https://doi.org/10.1063/1.3133782	journal	May 2009
A local superbasin kinetic Monte Carlo method Fichthorn, Kristen A.; Lin, Yangzheng The Journal of Chemical Physics, Vol. 138, Issue 16 https://doi.org/10.1063/1.4801869	journal	April 2013
Energy landscape of small clusters of self-interstitial dumbbells in iron Marinica, M. -C.; Willaime, F.; Mousseau, N. Physical Review B, Vol. 83, Issue 9 https://doi.org/10.1103/PhysRevB.83.094119	journal	March 2011
Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces Cancès, E.; Legoll, F.; Marinica, M. -C. The Journal of Chemical Physics, Vol. 130, Issue 11 https://doi.org/10.1063/1.3088532	journal	March 2009
Two-band modeling of $α$ -prime phase formation in Fe-Cr Olsson, Pär; Wallenius, Janne; Domain, Christophe Physical Review B, Vol. 72, Issue 21 https://doi.org/10.1103/PhysRevB.72.214119	journal	December 2005
Comparison of empirical interatomic potentials for iron applied to radiation damage studies Malerba, L.; Marinica, M. C.; Anento, N. Journal of Nuclear Materials, Vol. 406, Issue 1 https://doi.org/10.1016/j.jnucmat.2010.05.017	journal	November 2010
A Simplified Eigenvector-Following Technique for Locating Transition Points in an Energy Landscape Mauro, John C.; Loucks, Roger J.; Balakrishnan, Jitendra The Journal of Physical Chemistry A, Vol. 109, Issue 42 https://doi.org/10.1021/jp053581t	journal	October 2005
Atomistic simulations of rare events using gentlest ascent dynamics Samanta, Amit; E., Weinan The Journal of Chemical Physics, Vol. 136, Issue 12 https://doi.org/10.1063/1.3692803	journal	March 2012

Cited By (5)

Atomistic-object kinetic Monte Carlo simulations of irradiation damage in tungsten Mason, D. R.; Sand, A. E.; Dudarev, S. L. Modelling and Simulation in Materials Science and Engineering, Vol. 27, Issue 5 https://doi.org/10.1088/1361-651x/ab1a1e	journal	May 2019
Intrinsic charge trapping in amorphous oxide films: status and challenges Strand, Jack; Kaviani, Moloud; Gao, David Journal of Physics: Condensed Matter, Vol. 30, Issue 23 https://doi.org/10.1088/1361-648x/aac005	journal	May 2018
Diffusion and interaction of prismatic dislocation loops simulated by stochastic discrete dislocation dynamics Li, Yang; Boleininger, Max; Robertson, Christian Physical Review Materials, Vol. 3, Issue 7 https://doi.org/10.1103/physrevmaterials.3.073805	journal	July 2019
Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique Eliassen, Simen N. H.; Friis, Jesper; Ringdalen, Inga G. Physical Review B, Vol. 100, Issue 15 https://doi.org/10.1103/physrevb.100.155305	journal	October 2019
Atomistic-Object Kinetic Monte Carlo simulations of irradiation damage in tungsten Mason, Daniel R.; Sand, Andrea E.; Dudarev, Sergei L. arXiv https://doi.org/10.48550/arxiv.1904.04089	text	January 2019

Similar Records

Self-evolving atomistic kinetic Monte Carlo simulations of defects in materials

Journal Article · Thu Jan 29 00:00:00 EST 2015 · Computational Materials Science · OSTI ID:1185642

Xu, Haixuan; Beland, Laurent K.; Stoller, Roger E.; +1 more

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

Journal Article · Sat Oct 01 00:00:00 EDT 2011 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1185642

Haixuan, Xu; Osetsky, Yury N; Stoller, Roger E

Simulating Complex Atomistic Processes: On-the Fly Kinetic Monte Carlo with Selective Active Volumes

Journal Article · Sat Jan 01 00:00:00 EST 2011 · Physical Review B · OSTI ID:1185642

Xu, Haixuan; Osetskiy, Yury N; Stoller, Roger E

Related Subjects

97 MATHEMATICS AND COMPUTING
off-lattice Kinetic Monte Carlo
iron
saddle-search
vacancy aggregation
interstitial-loop

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

Citation Formats

References (46)

Cited By (5)

Similar Records

Related Subjects