DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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}
}

Journal Article:
Free Publicly Available Full Text

Citation Metrics:
Cited by: 22 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Structure of large gold clusters obtained by global optimization using the minima hopping method
journal, January 2009


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
  • DOI: 10.1063/1.1724816

Dimensionality of interstitial cluster motion in bcc-Fe
journal, March 2007


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


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
  • DOI: 10.1063/1.2138030

Crystal structure prediction from first principles
journal, December 2008

  • Woodley, Scott M.; Catlow, Richard
  • Nature Materials, Vol. 7, Issue 12
  • DOI: 10.1038/nmat2321

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
  • DOI: 10.1016/j.nimb.2004.10.028

Genetic algorithm–Monte Carlo hybrid geometry optimization method for atomic clusters
journal, March 2009


Primary damage formation in bcc iron
journal, November 1997


Evolutionary techniques in atomistic simulation: thin films and nanoparticles
journal, February 2003


Synergy between theory and experiment in structure resolution of low-dimensional oxides
journal, September 2010


Efficient basin hopping in the protein energy surface
conference, October 2012

  • Olson, Brian; Shehu, Amarda
  • 2012 IEEE International Conference on Bioinformatics and Biomedicine (BIBM)
  • DOI: 10.1109/BIBM.2012.6392655

Atomistic modeling of mechanical behavior
journal, November 2003


Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Ab initio study of the annealing of vacancies and interstitials in cubic SiC: Vacancy-interstitial recombination and aggregation of carbon interstitials
journal, June 2004


Overview of materials research for fusion reactors
journal, November 2002


Simulated annealing algorithm : technical improvements
journal, January 1998


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
  • DOI: 10.1088/0965-0393/3/5/003

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
  • DOI: 10.1038/nmat2712

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
  • DOI: 10.1063/1.2064309

Global space-group optimization problem: Finding the stablest crystal structure without constraints
journal, March 2007


Ab initio and empirical-potential studies of defect properties in 3 C SiC
journal, December 2001


Embrittlement of nuclear reactor pressure vessels
journal, July 2001


Structures and electronic properties of Cu20, Ag20, and Au20 clusters with density functional method
journal, October 2003


Finding the reconstructions of semiconductor surfaces via a genetic algorithm
journal, December 2004


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
  • DOI: 10.1088/0965-0393/18/7/075004

Formation energy of vacancies in FeCr alloys: Dependence on Cr concentration
journal, January 2011


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
  • DOI: 10.1088/0965-0393/17/7/075005

Role of defects in tailoring structural, electrical and optical properties of ZnO
journal, January 2009


Structures at high pressure from random searching
journal, March 2009


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
  • DOI: 10.1038/346343a0

USPEX—Evolutionary crystal structure prediction
journal, December 2006

  • Glass, Colin W.; Oganov, Artem R.; Hansen, Nikolaus
  • Computer Physics Communications, Vol. 175, Issue 11-12
  • DOI: 10.1016/j.cpc.2006.07.020

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
  • DOI: 10.2138/rmg.2010.71.13

Interstitials in FeCr alloys studied by density functional theory
journal, December 2007


Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
journal, May 2008


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
  • DOI: 10.1109/5992.998641

Composition dependence of formation energy of self-interstitial atom clusters in β-SiC: Molecular dynamics and molecular statics calculations
journal, October 2011


Atomistic aspects of the deformation of NiAl
journal, March 1999


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
  • DOI: 10.1063/1.3097197

Hopping in a supercooled Lennard-Jones liquid: Metabasins, waiting time distribution, and diffusion
journal, March 2003


Defect energetics in Fe–Cr alloys from empirical interatomic potentials
journal, October 2011


Evolutionary approach for finding the atomic structure of steps on stable crystal surfaces
journal, May 2007


Combined Electronic Structure and Evolutionary Search Approach to Materials Design
journal, June 2002


An investigation of two approaches to basin hopping minimization for atomic and molecular clusters
journal, June 1998


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
  • DOI: 10.1006/jssc.1997.7688

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
  • DOI: 10.1063/1.2900644

Properties and evolution of sessile interstitial clusters produced by displacement cascades in α-iron
journal, January 2000


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
  • DOI: 10.1016/j.nimb.2011.01.132

Energetics of formation and migration of self-interstitials and self-interstitial clusters in α-iron
journal, April 1997


Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures
journal, January 2014


Ab initio study of Cr interactions with point defects in bcc Fe
journal, January 2007


Structure prediction based on ab initio simulated annealing for boron nitride
journal, October 2008


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
  • DOI: 10.1021/jp970984n

Assessing the efficiency of first-principles basin-hopping sampling
journal, February 2009


Molecular Geometry Optimization with a Genetic Algorithm
journal, July 1995


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
  • DOI: 10.1002/bbpc.19940981207

Structures and stabilities of small carbon interstitial clusters in cubic silicon carbide
journal, January 2014


Carbon tri-interstitial defect: A model for the D II center
journal, October 2012


Recent developments in the theory of protein folding: searching for the global energy minimum
journal, April 1996


Combined method for ab initio structure solution from powder diffraction data
journal, October 1999


Finding the low-energy structures of Si[001] symmetric tilted grain boundaries with a genetic algorithm
journal, November 2009


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


Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project
journal, November 2010


Minimization by Random Search Techniques
journal, February 1981

  • Solis, Francisco J.; Wets, Roger J. -B.
  • Mathematics of Operations Research, Vol. 6, Issue 1
  • DOI: 10.1287/moor.6.1.19

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
  • DOI: 10.1039/b709943f

Irradiation-Induced Formation of Nanocrystallites with C 15 Laves Phase Structure in bcc Iron
journal, January 2012


Stability and mobility of defect clusters and dislocation loops in metals
journal, January 2000


Self-Trapped Interstitial-Type Defects in Iron
journal, April 2008


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
  • DOI: 10.1021/jp0680544

Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries
journal, January 2003


Energy barriers for point-defect reactions in 3 C -SiC
journal, August 2013


Evolution of energetics and bonding of compact self-interstitial clusters in Si
journal, June 2000


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
  • DOI: 10.1063/1.2210932

Structure and vibrational spectra of carbon clusters in SiC
journal, December 2004


Interstitials and Vacancies in α Iron
journal, June 1964


OGOLEM: Global cluster structure optimisation for arbitrary mixtures of flexible molecules. A multiscaling, object-oriented approach
journal, February 2010


Global Optimization of Clusters, Crystals, and Biomolecules
journal, August 1999


Predicting stable stoichiometries of compounds via evolutionary global space-group optimization
journal, September 2009