Genetic algorithm optimization of defect clusters in crystalline materials
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1250288
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Name: Computational Materials Science Journal Volume: 98 Journal Issue: C; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- Netherlands
- Language:
- English
Citation Formats
Kaczmarowski, Amy, Yang, Shujiang, Szlufarska, Izabela, and Morgan, Dane. Genetic algorithm optimization of defect clusters in crystalline materials. Netherlands: N. p., 2015.
Web. doi:10.1016/j.commatsci.2014.10.062.
Kaczmarowski, Amy, Yang, Shujiang, Szlufarska, Izabela, & Morgan, Dane. Genetic algorithm optimization of defect clusters in crystalline materials. Netherlands. https://doi.org/10.1016/j.commatsci.2014.10.062
Kaczmarowski, Amy, Yang, Shujiang, Szlufarska, Izabela, and Morgan, Dane. Sun .
"Genetic algorithm optimization of defect clusters in crystalline materials". Netherlands. https://doi.org/10.1016/j.commatsci.2014.10.062.
@article{osti_1250288,
title = {Genetic algorithm optimization of defect clusters in crystalline materials},
author = {Kaczmarowski, Amy and Yang, Shujiang and Szlufarska, Izabela and Morgan, Dane},
abstractNote = {},
doi = {10.1016/j.commatsci.2014.10.062},
journal = {Computational Materials Science},
number = C,
volume = 98,
place = {Netherlands},
year = {Sun Feb 01 00:00:00 EST 2015},
month = {Sun Feb 01 00:00:00 EST 2015}
}
Free Publicly Available Full Text
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https://doi.org/10.1016/j.commatsci.2014.10.062
https://doi.org/10.1016/j.commatsci.2014.10.062
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Cited by: 22 works
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Works referenced in this record:
Structure of large gold clusters obtained by global optimization using the minima hopping method
journal, January 2009
- Bao, Kuo; Goedecker, Stefan; Koga, Kenji
- Physical Review B, Vol. 79, Issue 4
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
journal, June 2004
- Goedecker, Stefan
- The Journal of Chemical Physics, Vol. 120, Issue 21
Dimensionality of interstitial cluster motion in bcc-Fe
journal, March 2007
- Terentyev, D. A.; Malerba, L.; Hou, M.
- Physical Review B, Vol. 75, Issue 10
Energy landscape of small clusters of self-interstitial dumbbells in iron
journal, March 2011
- Marinica, M. -C.; Willaime, F.; Mousseau, N.
- Physical Review B, Vol. 83, Issue 9
Basin hopping simulations for all-atom protein folding
journal, January 2006
- Verma, A.; Schug, A.; Lee, K. H.
- The Journal of Chemical Physics, Vol. 124, Issue 4
Crystal structure prediction from first principles
journal, December 2008
- Woodley, Scott M.; Catlow, Richard
- Nature Materials, Vol. 7, Issue 12
Stability and mobility of self-interstitials and small interstitial clusters in α-iron: ab initio and empirical potential calculations
journal, January 2005
- Willaime, F.; Fu, C. C.; Marinica, M. C.
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 228, Issue 1-4
Genetic algorithm–Monte Carlo hybrid geometry optimization method for atomic clusters
journal, March 2009
- Dugan, Nazım; Erkoç, Şakir
- Computational Materials Science, Vol. 45, Issue 1
Primary damage formation in bcc iron
journal, November 1997
- Stoller, R. E.; Odette, G. R.; Wirth, B. D.
- Journal of Nuclear Materials, Vol. 251
Evolutionary techniques in atomistic simulation: thin films and nanoparticles
journal, February 2003
- Sayle, Dean C.; Johnston, Roy L.
- Current Opinion in Solid State and Materials Science, Vol. 7, Issue 1
Synergy between theory and experiment in structure resolution of low-dimensional oxides
journal, September 2010
- Sierka, Marek
- Progress in Surface Science, Vol. 85, Issue 9-12
Efficient basin hopping in the protein energy surface
conference, October 2012
- Olson, Brian; Shehu, Amarda
- 2012 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)
Atomistic modeling of mechanical behavior
journal, November 2003
- Li, Ju; Ngan, Alfonso H. W.; Gumbsch, Peter
- Acta Materialia, Vol. 51, Issue 19
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Ab initio study of the annealing of vacancies and interstitials in cubic SiC: Vacancy-interstitial recombination and aggregation of carbon interstitials
journal, June 2004
- Bockstedte, Michel; Mattausch, Alexander; Pankratov, Oleg
- Physical Review B, Vol. 69, Issue 23
Overview of materials research for fusion reactors
journal, November 2002
- Muroga, T.; Gasparotto, M.; Zinkle, S. J.
- Fusion Engineering and Design, Vol. 61-62
Simulated annealing algorithm : technical improvements
journal, January 1998
- Delamarre, D.; Virot, B.
- RAIRO - Operations Research, Vol. 32, Issue 1
Molecular dynamics determination of defect energetics in beta -SiC using three representative empirical potentials
journal, September 1995
- Huang, Hanchen; Ghoniem, N. M.; Wong, J. K.
- Modelling and Simulation in Materials Science and Engineering, Vol. 3, Issue 5
A genetic algorithm for predicting the structures of interfaces in multicomponent systems
journal, February 2010
- Chua, Alvin L. -S.; Benedek, Nicole A.; Chen, Lin
- Nature Materials, Vol. 9, Issue 5
Model reconstructions for the Si(337) orientation
journal, October 2005
- Chuang, Feng-Chuan; Ciobanu, Cristian V.; Wang, Cai-Zhuang
- Journal of Applied Physics, Vol. 98, Issue 7
Global space-group optimization problem: Finding the stablest crystal structure without constraints
journal, March 2007
- Trimarchi, Giancarlo; Zunger, Alex
- Physical Review B, Vol. 75, Issue 10
Ab initio and empirical-potential studies of defect properties in
journal, December 2001
- Gao, Fei; Bylaska, Eric J.; Weber, William J.
- Physical Review B, Vol. 64, Issue 24
Embrittlement of nuclear reactor pressure vessels
journal, July 2001
- Odette, G. R.; Lucas, G. E.
- JOM, Vol. 53, Issue 7
Structures and electronic properties of Cu20, Ag20, and Au20 clusters with density functional method
journal, October 2003
- Wang, Jinlan; Wang, Guanghou; Zhao, Jijun
- Chemical Physics Letters, Vol. 380, Issue 5-6
Finding the reconstructions of semiconductor surfaces via a genetic algorithm
journal, December 2004
- Chuang, F. C.; Ciobanu, C. V.; Shenoy, V. B.
- Surface Science, Vol. 573, Issue 2
Benchmarking FeCr empirical potentials against density functional theory data
journal, August 2010
- Klaver, T. P. C.; Bonny, G.; Olsson, P.
- Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 7
Formation energy of vacancies in FeCr alloys: Dependence on Cr concentration
journal, January 2011
- del Rio, Emma; Sampedro, Jesús M.; Dogo, Harun
- Journal of Nuclear Materials, Vol. 408, Issue 1
Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations
journal, July 2009
- Stukowski, Alexander; Sadigh, Babak; Erhart, Paul
- Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 7
Role of defects in tailoring structural, electrical and optical properties of ZnO
journal, January 2009
- Dutta, Sreetama; Chattopadhyay, S.; Sarkar, A.
- Progress in Materials Science, Vol. 54, Issue 1
Structures at high pressure from random searching
journal, March 2009
- Pickard, C. J.; Needs, R. J.
- physica status solidi (b), Vol. 246, Issue 3
Prediction of crystal structures from crystal chemistry rules by simulated annealing
journal, July 1990
- Pannetier, J.; Bassas-Alsina, J.; Rodriguez-Carvajal, J.
- Nature, Vol. 346, Issue 6282
USPEX—Evolutionary crystal structure prediction
journal, December 2006
- Glass, Colin W.; Oganov, Artem R.; Hansen, Nikolaus
- Computer Physics Communications, Vol. 175, Issue 11-12
Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials
journal, January 2010
- Oganov, A. R.; Ma, Y.; Lyakhov, A. O.
- Reviews in Mineralogy and Geochemistry, Vol. 71, Issue 1
Interstitials in FeCr alloys studied by density functional theory
journal, December 2007
- Klaver, T. P. C.; Olsson, P.; Finnis, M. W.
- Physical Review B, Vol. 76, Issue 21
Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
journal, May 2008
- Roy, Shantanu; Goedecker, Stefan; Hellmann, Vladimir
- Physical Review E, Vol. 77, Issue 5
An object-oriented scripting interface to a legacy electronic structure code
journal, January 2002
- Bahn, S. R.; Jacobsen, K. W.
- Computing in Science & Engineering, Vol. 4, Issue 3
Composition dependence of formation energy of self-interstitial atom clusters in β-SiC: Molecular dynamics and molecular statics calculations
journal, October 2011
- Watanabe, Yoshiyuki; Morishita, Kazunori; Kohyama, Akira
- Journal of Nuclear Materials, Vol. 417, Issue 1-3
Key differences in the fabrication, irradiation and high temperature accident testing of US and German TRISO-coated particle fuel, and their implications on fuel performance
journal, June 2003
- Petti, D. A.; Buongiorno, J.; Maki, J. T.
- Nuclear Engineering and Design, Vol. 222, Issue 2-3
Atomistic aspects of the deformation of NiAl
journal, March 1999
- Gumbsch, Peter; Schroll, Ralph
- Intermetallics, Vol. 7, Issue 3-4
The performance of minima hopping and evolutionary algorithms for cluster structure prediction
journal, April 2009
- Schönborn, Sandro E.; Goedecker, Stefan; Roy, Shantanu
- The Journal of Chemical Physics, Vol. 130, Issue 14
Hopping in a supercooled Lennard-Jones liquid: Metabasins, waiting time distribution, and diffusion
journal, March 2003
- Doliwa, B.; Heuer, A.
- Physical Review E, Vol. 67, Issue 3
Defect energetics in Fe–Cr alloys from empirical interatomic potentials
journal, October 2011
- Sampedro, Jesús M.; del Rio, Emma; Caturla, María J.
- Journal of Nuclear Materials, Vol. 417, Issue 1-3
Evolutionary approach for finding the atomic structure of steps on stable crystal surfaces
journal, May 2007
- Briggs, Ryan M.; Ciobanu, Cristian V.
- Physical Review B, Vol. 75, Issue 19
Combined Electronic Structure and Evolutionary Search Approach to Materials Design
journal, June 2002
- Jóhannesson, G. H.; Bligaard, T.; Ruban, A. V.
- Physical Review Letters, Vol. 88, Issue 25
An investigation of two approaches to basin hopping minimization for atomic and molecular clusters
journal, June 1998
- White, Ronald P.; Mayne, Howard R.
- Chemical Physics Letters, Vol. 289, Issue 5-6
Determination of Structure Candidates of Simple CrystallineAB2Systems
journal, March 1998
- Wevers, M. A. C.; Schön, J. C.; Jansen, M.
- Journal of Solid State Chemistry, Vol. 136, Issue 2
New algorithm in the basin hopping Monte Carlo to find the global minimum structure of unary and binary metallic nanoclusters
journal, April 2008
- Kim, Hyoung Gyu; Choi, Si Kyung; Lee, Hyuck Mo
- The Journal of Chemical Physics, Vol. 128, Issue 14
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
Nucleation and growth of self-interstitial atom clusters in β-SiC during irradiation: Kinetic Monte-Carlo modeling
journal, July 2011
- Watanabe, Yoshiyuki; Morishita, Kazunori; Yamamoto, Yasunori
- Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 269, Issue 14
Energetics of formation and migration of self-interstitials and self-interstitial clusters in α-iron
journal, April 1997
- Wirth, B. D.; Odette, G. R.; Maroudas, D.
- Journal of Nuclear Materials, Vol. 244, Issue 3
Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures
journal, January 2014
- Angsten, Thomas; Mayeshiba, Tam; Wu, Henry
- New Journal of Physics, Vol. 16, Issue 1
Ab initio study of Cr interactions with point defects in bcc Fe
journal, January 2007
- Olsson, Pär; Domain, Christophe; Wallenius, Janne
- Physical Review B, Vol. 75, Issue 1
Structure prediction based on ab initio simulated annealing for boron nitride
journal, October 2008
- Doll, K.; Schön, J. C.; Jansen, M.
- Physical Review B, Vol. 78, Issue 14
Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms
journal, July 1997
- Wales, David J.; Doye, Jonathan P. K.
- The Journal of Physical Chemistry A, Vol. 101, Issue 28
Assessing the efficiency of first-principles basin-hopping sampling
journal, February 2009
- Gehrke, Ralf; Reuter, Karsten
- Physical Review B, Vol. 79, Issue 8
Molecular Geometry Optimization with a Genetic Algorithm
journal, July 1995
- Deaven, D. M.; Ho, K. M.
- Physical Review Letters, Vol. 75, Issue 2
Determination of candidate structures for Lennard-Jones-crystals through cell optimisation
journal, December 1994
- Schön, J. C.; Jansen, M.
- Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 98, Issue 12
Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide
journal, January 2014
- Jiang, Chao; Morgan, Dane; Szlufarska, Izabela
- Acta Materialia, Vol. 62
Carbon tri-interstitial defect: A model for the D center
journal, October 2012
- Jiang, Chao; Morgan, Dane; Szlufarska, Izabela
- Physical Review B, Vol. 86, Issue 14
Recent developments in the theory of protein folding: searching for the global energy minimum
journal, April 1996
- Scheraga, Harold A.
- Biophysical Chemistry, Vol. 59, Issue 3
Combined method for ab initio structure solution from powder diffraction data
journal, October 1999
- Putz, H.; Schön, J. C.; Jansen, M.
- Journal of Applied Crystallography, Vol. 32, Issue 5
Finding the low-energy structures of Si[001] symmetric tilted grain boundaries with a genetic algorithm
journal, November 2009
- Zhang, Jian; Wang, Cai-Zhuang; Ho, Kai-Ming
- Physical Review B, Vol. 80, Issue 17
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
Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project
journal, November 2010
- Malerba, L.; Ackland, G. J.; Becquart, C. S.
- Journal of Nuclear Materials, Vol. 406, Issue 1
On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe–Cr alloys: Atomistic study and comparison with resistivity recovery experiments
journal, October 2008
- Terentyev, D.; Olsson, P.; Klaver, T. P. C.
- Computational Materials Science, Vol. 43, Issue 4
Minimization by Random Search Techniques
journal, February 1981
- Solis, Francisco J.; Wets, Roger J. -B.
- Mathematics of Operations Research, Vol. 6, Issue 1
Global exploration of the energy landscape of solids on the ab initio level
journal, January 2007
- Doll, K.; Schön, J. C.; Jansen, M.
- Physical Chemistry Chemical Physics, Vol. 9, Issue 46
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
Stability and mobility of defect clusters and dislocation loops in metals
journal, January 2000
- Osetsky, Yu. N.; Bacon, D. J.; Serra, A.
- Journal of Nuclear Materials, Vol. 276, Issue 1-3
Self-Trapped Interstitial-Type Defects in Iron
journal, April 2008
- Terentyev, D. A.; Klaver, T. P. C.; Olsson, P.
- Physical Review Letters, Vol. 100, Issue 14
Potential Energy and Free Energy Landscapes
journal, October 2006
- Wales, David J.; Bogdan, Tetyana V.
- The Journal of Physical Chemistry B, Vol. 110, Issue 42
Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries
journal, January 2003
- Johnston, Roy L.
- Dalton Transactions, Issue 22
Energy barriers for point-defect reactions in -SiC
journal, August 2013
- Zheng, Ming-Jie; Swaminathan, Narasimhan; Morgan, Dane
- Physical Review B, Vol. 88, Issue 5
Evolution of energetics and bonding of compact self-interstitial clusters in Si
journal, June 2000
- Bongiorno, A.; Colombo, L.; Cargnoni, F.
- Europhysics Letters (EPL), Vol. 50, Issue 5
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006
- Oganov, Artem R.; Glass, Colin W.
- The Journal of Chemical Physics, Vol. 124, Issue 24
Structure and vibrational spectra of carbon clusters in SiC
journal, December 2004
- Mattausch, Alexander; Bockstedte, Michel; Pankratov, Oleg
- Physical Review B, Vol. 70, Issue 23
Interstitials and Vacancies in Iron
journal, June 1964
- Johnson, R. A.
- Physical Review, Vol. 134, Issue 5A
OGOLEM: Global cluster structure optimisation for arbitrary mixtures of flexible molecules. A multiscaling, object-oriented approach
journal, February 2010
- Dieterich, Johannes M.; Hartke, Bernd
- Molecular Physics, Vol. 108, Issue 3-4
Global Optimization of Clusters, Crystals, and Biomolecules
journal, August 1999
- Wales, D. J.
- Science, Vol. 285, Issue 5432
Predicting stable stoichiometries of compounds via evolutionary global space-group optimization
journal, September 2009
- Trimarchi, Giancarlo; Freeman, Arthur J.; Zunger, Alex
- Physical Review B, Vol. 80, Issue 9