Self-evolving atomistic kinetic Monte Carlo simulations of defects in materials
Abstract
The recent development of on-the-fly atomistic kinetic Monte Carlo methods has led to an increased amount attention on the methods and their corresponding capabilities and applications. In this review, the framework and current status of Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) are discussed. SEAKMC particularly focuses on defect interaction and evolution with atomistic details without assuming potential defect migration/interaction mechanisms and energies. The strength and limitation of using an active volume, the key concept introduced in SEAKMC, are discussed. Potential criteria for characterizing an active volume are discussed and the influence of active volume size on saddle point energies is illustrated. A procedure starting with a small active volume followed by larger active volumes was found to possess higher efficiency. Applications of SEAKMC, ranging from point defect diffusion, to complex interstitial cluster evolution, to helium interaction with tungsten surfaces, are summarized. A comparison of SEAKMC with molecular dynamics and conventional object kinetic Monte Carlo is demonstrated. Overall, SEAKMC is found to be complimentary to conventional molecular dynamics, especially when the harmonic approximation of transition state theory is accurate. However it is capable of reaching longer time scales than molecular dynamics and it can be used to systematically increase the accuracymore »
- Authors:
-
- Univ. of Tennessee, Knoxville, TN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, 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). Center for Defect Physics (CDP)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1185974
- Alternate Identifier(s):
- OSTI ID: 1250301
- Grant/Contract Number:
- AC05-00OR22725; ERKCS99
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 100; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 97 MATHEMATICS AND COMPUTING; kinetic Monte Carlo; Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC); on-the-fly; time scale; active volume
Citation Formats
Xu, Haixuan, Beland, Laurent K., Stoller, Roger E., and Osetskiy, Yury N. Self-evolving atomistic kinetic Monte Carlo simulations of defects in materials. United States: N. p., 2015.
Web. doi:10.1016/j.commatsci.2014.12.026.
Xu, Haixuan, Beland, Laurent K., Stoller, Roger E., & Osetskiy, Yury N. Self-evolving atomistic kinetic Monte Carlo simulations of defects in materials. United States. https://doi.org/10.1016/j.commatsci.2014.12.026
Xu, Haixuan, Beland, Laurent K., Stoller, Roger E., and Osetskiy, Yury N. Thu .
"Self-evolving atomistic kinetic Monte Carlo simulations of defects in materials". United States. https://doi.org/10.1016/j.commatsci.2014.12.026. https://www.osti.gov/servlets/purl/1185974.
@article{osti_1185974,
title = {Self-evolving atomistic kinetic Monte Carlo simulations of defects in materials},
author = {Xu, Haixuan and Beland, Laurent K. and Stoller, Roger E. and Osetskiy, Yury N.},
abstractNote = {The recent development of on-the-fly atomistic kinetic Monte Carlo methods has led to an increased amount attention on the methods and their corresponding capabilities and applications. In this review, the framework and current status of Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) are discussed. SEAKMC particularly focuses on defect interaction and evolution with atomistic details without assuming potential defect migration/interaction mechanisms and energies. The strength and limitation of using an active volume, the key concept introduced in SEAKMC, are discussed. Potential criteria for characterizing an active volume are discussed and the influence of active volume size on saddle point energies is illustrated. A procedure starting with a small active volume followed by larger active volumes was found to possess higher efficiency. Applications of SEAKMC, ranging from point defect diffusion, to complex interstitial cluster evolution, to helium interaction with tungsten surfaces, are summarized. A comparison of SEAKMC with molecular dynamics and conventional object kinetic Monte Carlo is demonstrated. Overall, SEAKMC is found to be complimentary to conventional molecular dynamics, especially when the harmonic approximation of transition state theory is accurate. However it is capable of reaching longer time scales than molecular dynamics and it can be used to systematically increase the accuracy of other methods such as object kinetic Monte Carlo. Furthermore, the challenges and potential development directions are also outlined.},
doi = {10.1016/j.commatsci.2014.12.026},
journal = {Computational Materials Science},
number = ,
volume = 100,
place = {United States},
year = {Thu Jan 29 00:00:00 EST 2015},
month = {Thu Jan 29 00:00:00 EST 2015}
}
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Works referenced in this record:
Basic research needs for advanced nuclear energy systems
journal, April 2007
- Roberto, James B.; de la Rubia, Tomas Diaz
- JOM, Vol. 59, Issue 4
Structural materials for fission & fusion energy
journal, November 2009
- Zinkle, Steven J.; Busby, Jeremy T.
- Materials Today, Vol. 12, Issue 11
Observation of the One-Dimensional Diffusion of Nanometer-Sized Dislocation Loops
journal, November 2007
- Arakawa, K.; Ono, K.; Isshiki, M.
- Science, Vol. 318, Issue 5852
Multiscale modelling of defect kinetics in irradiated iron
journal, December 2004
- Fu, Chu-Chun; Torre, Jacques Dalla; Willaime, François
- Nature Materials, Vol. 4, Issue 1
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Modeling the long-term evolution of the primary damage in ferritic alloys using coarse-grained methods
journal, November 2010
- Becquart, C. S.; Barbu, A.; Bocquet, J. L.
- Journal of Nuclear Materials, Vol. 406, Issue 1
Simulation of radiation damage in Fe alloys: an object kinetic Monte Carlo approach
journal, October 2004
- Domain, C.; Becquart, C. S.; Malerba, L.
- Journal of Nuclear Materials, Vol. 335, Issue 1
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
A computationally less demanding charge-on-spring model for the water molecule
journal, September 2009
- Baranyai, András
- The Journal of Chemical Physics, Vol. 131, Issue 11
Simulating complex atomistic processes: On-the-fly kinetic Monte Carlo scheme with selective active volumes
journal, October 2011
- Xu, Haixuan; Osetsky, Yury N.; Stoller, Roger E.
- Physical Review B, Vol. 84, Issue 13
Self-evolving atomistic kinetic Monte Carlo: fundamentals and applications
journal, August 2012
- Xu, Haixuan; Osetsky, Yuri N.; Stoller, Roger E.
- Journal of Physics: Condensed Matter, Vol. 24, Issue 37
Mean field rate theory and object kinetic Monte Carlo: A comparison of kinetic models
journal, December 2008
- Stoller, R. E.; Golubov, S. I.; Domain, C.
- Journal of Nuclear Materials, Vol. 382, Issue 2-3
Hyperdynamics: Accelerated Molecular Dynamics of Infrequent Events
journal, May 1997
- Voter, Arthur F.
- Physical Review Letters, Vol. 78, Issue 20
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
Extending the Time Scale in Atomistic Simulation of Materials
journal, August 2002
- Voter, Arthur F.; Montalenti, Francesco; Germann, Timothy C.
- Annual Review of Materials Research, Vol. 32, Issue 1
Off-lattice self-learning kinetic Monte Carlo: application to 2D cluster diffusion on the fcc(111) surface
journal, January 2009
- Kara, Abdelkader; Trushin, Oleg; Yildirim, Handan
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
A three-dimensional self-learning kinetic Monte Carlo model: application to Ag(111)
journal, October 2012
- Latz, Andreas; Brendel, Lothar; Wolf, Dietrich E.
- Journal of Physics: Condensed Matter, Vol. 24, Issue 48
An off-lattice, self-learning kinetic Monte Carlo method using local environments
journal, November 2011
- Konwar, Dhrubajit; Bhute, Vijesh J.; Chatterjee, Abhijit
- The Journal of Chemical Physics, Vol. 135, Issue 17
Optimization of the Kinetic Activation-Relaxation Technique, an off-lattice and self-learning kinetic Monte-Carlo method
journal, February 2012
- Joly, Jean-François; Béland, Laurent Karim; Brommer, Peter
- Journal of Physics: Conference Series, Vol. 341
Replenish and Relax: Explaining Logarithmic Annealing in Ion-Implanted -Si
journal, September 2013
- Béland, Laurent Karim; Anahory, Yonathan; Smeets, Dries
- Physical Review Letters, Vol. 111, Issue 10
Monte Carlo simulation of random walks with residence time dependent transition probability rates
journal, September 1978
- Gillespie, Daniel T.
- Journal of Computational Physics, Vol. 28, Issue 3
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
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000
- Henkelman, Graeme; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22
Superlinearly converging dimer method for transition state search
journal, January 2008
- Kästner, Johannes; Sherwood, Paul
- The Journal of Chemical Physics, Vol. 128, Issue 1
Event-Based Relaxation of Continuous Disordered Systems
journal, November 1996
- Barkema, G. T.; Mousseau, Normand
- Physical Review Letters, Vol. 77, Issue 21
Dynamics of Lennard-Jones clusters: A characterization of the activation-relaxation technique
journal, December 2000
- Malek, Rachid; Mousseau, Normand
- Physical Review E, Vol. 62, Issue 6
Frequency factors and isotope effects in solid state rate processes
journal, January 1957
- Vineyard, George H.
- Journal of Physics and Chemistry of Solids, Vol. 3, Issue 1-2
Development of an interatomic potential for phosphorus impurities in -iron
journal, June 2004
- Ackland, G. J.; Mendelev, M. I.; Srolovitz, D. J.
- Journal of Physics: Condensed Matter, Vol. 16, Issue 27
Primary damage formation in bcc iron
journal, November 1997
- Stoller, R. E.; Odette, G. R.; Wirth, B. D.
- Journal of Nuclear Materials, Vol. 251
Properties and evolution of sessile interstitial clusters produced by displacement cascades in α-iron
journal, January 2000
- Gao, F.; Bacon, D. J.; Osetsky, Yu. N.
- Journal of Nuclear Materials, Vol. 276, Issue 1-3
Irradiation-Induced Formation of Nanocrystallites with Laves Phase Structure in bcc Iron
journal, January 2012
- Marinica, M. -C.; Willaime, F.; Crocombette, J. -P.
- Physical Review Letters, Vol. 108, Issue 2
Cascade defect evolution processes: Comparison of atomistic methods
journal, November 2013
- Xu, Haixuan; Stoller, Roger E.; Osetsky, Yury N.
- Journal of Nuclear Materials, Vol. 443, Issue 1-3
Solving the Puzzle of Interstitial Loop Formation in bcc Iron
journal, June 2013
- Xu, Haixuan; Stoller, Roger E.; Osetsky, Yury N.
- Physical Review Letters, Vol. 110, Issue 26
Direct observations of neutron irradiation damage in α-iron
journal, December 1962
- Eyre, B. L.
- Philosophical Magazine, Vol. 7, Issue 84
An electron microscope study of neutron irradiation damage in alpha-iron
journal, August 1965
- Eyre, B. L.; Bartlett, A. F.
- Philosophical Magazine, Vol. 12, Issue 116
On the formation of interstitial loops in b.c.c. metals
journal, July 1965
- Eyre, B. L.; Bullough, R.
- Philosophical Magazine, Vol. 12, Issue 115
Mechanism of Formation and Growth of Interstitial Loops in Ferritic Materials
journal, June 2002
- Marian, Jaime; Wirth, Brian D.; Perlado, J. Manuel
- Physical Review Letters, Vol. 88, Issue 25
Simulation of the interaction between an edge dislocation and a 〈100〉 interstitial dislocation loop in α-iron
journal, October 2008
- Terentyev, D.; Grammatikopoulos, P.; Bacon, D. J.
- Acta Materialia, Vol. 56, Issue 18
Dislocation loops in irradiated iron
journal, May 1965
- Masters, B. C.
- Philosophical Magazine, Vol. 11, Issue 113
Atomistic study of multimechanism diffusion by self-interstitial defects in α-Fe
journal, January 2010
- Anento, N.; Serra, A.; Osetsky, Yu N.
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 2
Formation of stable sessile interstitial complexes in reactions between glissile dislocation loops in bcc Fe
journal, December 2008
- Terentyev, Dmitry; Malerba, Lorenzo; Klaver, Peter
- Journal of Nuclear Materials, Vol. 382, Issue 2-3
Effect of the Phase Transition on the Stability of Dislocation Loops in bcc Iron
journal, April 2008
- Dudarev, S. L.; Bullough, R.; Derlet, P. M.
- Physical Review Letters, Vol. 100, Issue 13
Comparison of empirical interatomic potentials for iron applied to radiation damage studies
journal, November 2010
- Malerba, L.; Marinica, M. C.; Anento, N.
- Journal of Nuclear Materials, Vol. 406, Issue 1
The role of cascade energy and temperature in primary defect formation in iron
journal, January 2000
- Stoller, Roger E.
- Journal of Nuclear Materials, Vol. 276, Issue 1-3
Cascade annealing simulations of bcc iron using object kinetic Monte Carlo
journal, April 2012
- Xu, Haixuan; Osetsky, Yury N.; Stoller, Roger E.
- Journal of Nuclear Materials, Vol. 423, Issue 1-3
Interatomic potentials for simulation of He bubble formation in W
journal, January 2013
- Juslin, N.; Wirth, B. D.
- Journal of Nuclear Materials, Vol. 432, Issue 1-3
The behavior of small helium clusters near free surfaces in tungsten
journal, November 2014
- Barashev, A. V.; Xu, H.; Stoller, R. E.
- Journal of Nuclear Materials, Vol. 454, Issue 1-3
Tungsten surface evolution by helium bubble nucleation, growth and rupture
journal, June 2013
- Sefta, Faiza; Hammond, Karl D.; Juslin, Niklas
- Nuclear Fusion, Vol. 53, Issue 7
Dynamics of small mobile helium clusters near tungsten surfaces
journal, August 2014
- Hu, Lin; Hammond, Karl D.; Wirth, Brian D.
- Surface Science, Vol. 626
Works referencing / citing this record:
Kinetics of self-interstitial migration in bcc and fcc transition metals
journal, March 2018
- Bukkuru, S.; Bhardwaj, U.; Rao, K. Srinivasa
- Materials Research Express, Vol. 5, Issue 3
Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys
journal, February 2016
- Lu, Chenyang; Jin, Ke; Béland, Laurent K.
- Scientific Reports, Vol. 6, Issue 1