skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Following atomistic kinetics on experimental timescales with the kinetic Activation–Relaxation Technique

Journal Article · · Computational Materials Science
 [1];  [2];  [3];  [4];  [5];  [6];  [7];  [6]
  1. Univ. of Montreal, Quebec (Canada). Dept. of Physics; Utrecht Univ. (Netherlands). Theoretical Physics
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  3. Univ. of Warwick, Coventry (United Kingdom). School of Engineering. Centre for Predictive Modelling
  4. Qatar Environment and Energy Research Inst., Doha (Qatar); Texas A&M Univ. at Qatar, Doha (Qatar)
  5. Carleton Univ., Ottawa, ON (Canada)
  6. Univ. of Montreal, Quebec (Canada). Dept. of Physics
  7. Univ. of Montreal, Quebec (Canada). Dept. of Physics; Texas A&M Univ. at Qatar, Doha (Qatar)
+ Show Author Affiliations

The properties of materials, even at the atomic level, evolve on macroscopic time scales. Following this evolution through simulation has been a challenge for many years. For lattice-based activated diffusion, kinetic Monte Carlo has turned out to be an almost perfect solution. Various accelerated molecular dynamical schemes, for their part, have allowed the study on long time scale of relatively simple systems. There is still a desire and need, however, for methods able to handle complex materials such as alloys and disordered systems. In this paper, we review the kinetic Activation–Relaxation Technique (k-ART), one of a handful of off-lattice kinetic Monte Carlo methods, with on-the-fly cataloging, that have been proposed in the last few years.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Center for Defect Physics in Structural Materials (CDP); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Natural Sciences and Engineering Research Council of Canada (NSERC); Qatar National Research Fund (QNRF)
Contributing Organization:
Univ. of Montreal, Quebec (Canada)
Grant/Contract Number:
AC05-00OR22725; NPRP 6‐863‐2‐355
OSTI ID:
1265571
Alternate ID(s):
OSTI ID: 1250309
Journal Information:
Computational Materials Science, Vol. 100, Issue B; ISSN 0927-0256
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 24 works
Citation information provided by
Web of Science

References (76)

Long time scale kinetic Monte Carlo simulations without lattice approximation and predefined event table journal December 2001
Comparison of kinetic Monte Carlo and molecular dynamics simulations of diffusion in a model glass former journal May 2004
Numerical study of growth and relaxation of small C60 nanoclusters journal March 2006
Adaptive kinetic Monte Carlo simulation of methanol decomposition on Cu(100) journal December 2009
Off-lattice self-learning kinetic Monte Carlo: application to 2D cluster diffusion on the fcc(111) surface journal January 2009
An off-lattice, self-learning kinetic Monte Carlo method using local environments journal November 2011
Kinetic activation-relaxation technique: An off-lattice self-learning kinetic Monte Carlo algorithm journal October 2008
Kinetic activation-relaxation technique journal October 2011
Comment on “Mechanism of Void Nucleation and Growth in bcc Fe: Atomistic Simulations at Experimental Time Scales” journal May 2012
Replenish and Relax: Explaining Logarithmic Annealing in Ion-Implanted c -Si journal September 2013
The Activated Complex and the Absolute Rate of Chemical Reactions. journal August 1935
Some applications of the transition state method to the calculation of reaction velocities, especially in solution journal January 1935
Extending the Time Scale in Atomistic Simulation of Materials journal August 2002
A new algorithm for Monte Carlo simulation of Ising spin systems journal January 1975
Classically exact overlayer dynamics: Diffusion of rhodium clusters on Rh(100) journal November 1986
Surveying a potential energy surface by eigenvector-following Applications to global optimisation and the structural transformations of clusters journal May 1997
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
Transition state-finding strategies for use with the growing string method journal June 2009
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
Optimized energy landscape exploration using the ab initio based activation-relaxation technique journal July 2011
Surface self-diffusion on Pt(001) by an atomic exchange mechanism journal June 1990
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives journal October 1999
Atomistic simulations of rare events using gentlest ascent dynamics journal March 2012
Comparison of methods for finding saddle points without knowledge of the final states journal November 2004
Some improvements of the activation-relaxation technique method for finding transition pathways on potential energy surfaces journal March 2009
Structural Relaxation Made Simple journal October 2006
Energy landscape of small clusters of self-interstitial dumbbells in iron journal March 2011
Sampling the diffusion paths of a neutral vacancy in silicon with quantum mechanical calculations journal November 2004
Ab initio study of the diffusion mechanisms of gallium in a silicon matrix journal July 2008
Identification of Relaxation and Diffusion Mechanisms in Amorphous Silicon journal August 1998
Energy landscape of relaxed amorphous silicon journal September 2003
Distribution of Thermally Activated Plastic Events in a Flowing Glass journal June 2009
Evolution of the Potential-Energy Surface of Amorphous Silicon journal July 2010
Optimal activation and diffusion paths of perfect events in amorphous silicon journal December 2000
Structural and dielectric properties of crystalline and amorphous ZrO2 journal August 2005
Local structural excitations in model glasses journal June 2014
Exploring the energy landscape of proteins: A characterization of the activation-relaxation technique journal December 2002
Complex folding pathways in a simple β-hairpin journal April 2004
ARTIST: An activated method in internal coordinate space for sampling protein energy landscapes journal March 2006
Understanding the EF-hand closing pathway using non-biased interatomic potentials journal January 2012
First stages of silicon oxidation with the activation relaxation technique journal August 2012
Evolution of elastic heterogeneity during aging in metallic glasses journal June 2014
Transition path sampling and the calculation of rate constants journal February 1998
Surface diffusion coefficients by thermodynamic integration: Cu on Cu(100) journal November 1998
Comment on “Role of Lattice Vibrations in Adatom Diffusion” journal January 1998
Supercooled Lennard-Jones liquids and glasses: a kinetic Monte Carlo approach journal May 2004
Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC journal June 2014
Computer simulation of local order in condensed phases of silicon journal April 1985
Vacancy-Assisted Diffusion in Silicon: A Three-Temperature-Regime Model journal September 2006
Stability of defects in crystalline silicon and their role in amorphization journal July 2001
Microscopic Description of the Irradiation-Induced Amorphization in Silicon journal September 2003
Flowing damage in ion-implanted amorphous silicon journal June 2011
Structural relaxation and defect annihilation in pure amorphous silicon journal August 1991
High Resolution Radial Distribution Function of Pure Amorphous Silicon journal April 1999
Determination of diffusion mechanisms in amorphous silicon journal April 1992
Impurity trapping and gettering in amorphous silicon journal June 1991
Dopant compensation effects on impurity trapping and electrical resistivity of ion implanted amorphous silicon journal August 1993
Defect production and annealing in ion-implanted amorphous silicon journal June 1993
Mechanisms of ion-beam-enhanced diffusion in amorphous silicon journal June 1992
Stability of vacancies in amorphous silicon journal April 1993
Electronic structure of vacancies in amorphous silicon journal February 1995
Vacancies in amorphous silicon: A tight-binding molecular-dynamics simulation journal January 1999
Vacancy-like defects in a-Si: a first principles study journal June 2004
Point defects in pure amorphous silicon and their role in structural relaxation: A tight-binding molecular-dynamics study journal April 2008
Fitting the Stillinger–Weber potential to amorphous silicon journal April 2001
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
An energy basin finding algorithm for kinetic Monte Carlo acceleration journal April 2010
Understanding long-time vacancy aggregation in iron: A kinetic activation-relaxation technique study journal October 2014
Modelling the sputtering of Au surfaces using a multi time-scale technique journal February 2013
Monte Carlo Algorithms with Absorbing Markov Chains: Fast Local Algorithms for Slow Dynamics journal August 1995
Path Factorization Approach to Stochastic Simulations journal December 2014
Large loop conformation sampling using the activation relaxation technique, ART-nouveau method journal January 2012
Introduction to the Kinetic Monte Carlo Method book January 2007
Evolution of the potential-energy surface of amorphous silicon text January 2010
Replenish and relax: explaining logarithmic annealing in disordered materials text January 2013

Cited By (4)

Algorithmic developments of the kinetic activation-relaxation technique: Accessing long-time kinetics of larger and more complex systems journal October 2017
Atomistic approach to simulate kink migration and kink-pair formation in silicon: The kinetic activation-relaxation technique journal October 2019
Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys journal February 2016
Diffusion mechanism of bound Schottky defect in magnesium oxide journal March 2021

Similar Records

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 · OSTI ID:1265571
+1 more
Diffusion of point defects in crystalline silicon using the kinetic activation-relaxation technique method
Journal Article · Tue Jun 16 00:00:00 EDT 2015 · Physical Review. B, Condensed Matter and Materials Physics · OSTI ID:1265571
+2 more
Atomistic modeling of meso-timescale processes with $\mathrm{SEAKMC}$: A perspective and recent developments
Journal Article · Fri Apr 09 00:00:00 EDT 2021 · Computational Materials Science · OSTI ID:1265571
+1 more

Related Subjects

36 MATERIALS SCIENCE
Defects
Diffusion
Activated dynamics
Kinetic Monte Carlo
Self assembly