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Title: Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods

Abstract

In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage production and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations tomore » elucidate microstructural damage states.« less

Authors:
 [1]; ORCiD logo [2];  [3];  [4];  [5];  [1]; ORCiD logo [1]
  1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Carleton College, Northfield, MN (United States). Department of Computer Science
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  4. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Rensselaer Polytechnic Inst., Troy, NY (United States). Department of Mechanical, Aerospace, and Nuclear Engineering
  5. Rensselaer Polytechnic Inst., Troy, NY (United States). Department of Mechanical, Aerospace, and Nuclear Engineering
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC)
OSTI Identifier:
1441473
Report Number(s):
SAND-2018-4391J
Journal ID: ISSN 0021-8979; 662638; TRN: US1900918
Grant/Contract Number:  
AC04-94AL85000; NA0003525
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 123; Journal Issue: 16; Journal ID: ISSN 0021-8979
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Stewart, James A., Brookman, G., Price, Patrick Michael, Franco, Manual, Ji, Wei, Hattar, Khalid Mikhiel, and Dingreville, Remi Philippe Michel. Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods. United States: N. p., 2018. Web. doi:10.1063/1.5022471.
Stewart, James A., Brookman, G., Price, Patrick Michael, Franco, Manual, Ji, Wei, Hattar, Khalid Mikhiel, & Dingreville, Remi Philippe Michel. Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods. United States. doi:10.1063/1.5022471.
Stewart, James A., Brookman, G., Price, Patrick Michael, Franco, Manual, Ji, Wei, Hattar, Khalid Mikhiel, and Dingreville, Remi Philippe Michel. Wed . "Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods". United States. doi:10.1063/1.5022471. https://www.osti.gov/servlets/purl/1441473.
@article{osti_1441473,
title = {Characterizing single isolated radiation-damage events from molecular dynamics via virtual diffraction methods},
author = {Stewart, James A. and Brookman, G. and Price, Patrick Michael and Franco, Manual and Ji, Wei and Hattar, Khalid Mikhiel and Dingreville, Remi Philippe Michel},
abstractNote = {In this study, the evolution and characterization of single-isolated-ion-strikes are investigated by combining atomistic simulations with selected-area electron diffraction (SAED) patterns generated from these simulations. Five molecular dynamics simulations are performed for a single 20 keV primary knock-on atom in bulk crystalline Si. The resulting cascade damage is characterized in two complementary ways. First, the individual cascade events are conventionally quantified through the evolution of the number of defects and the atomic (volumetric) strain associated with these defect structures. These results show that (i) the radiation damage produced is consistent with the Norgett, Robinson, and Torrens model of damage production and (ii) there is a net positive volumetric strain associated with the cascade structures. Second, virtual SAED patterns are generated for the resulting cascade-damaged structures along several zone axes. The analysis of the corresponding diffraction patterns shows the SAED spots approximately doubling in size, on average, due to broadening induced by the defect structures. Furthermore, the SAED spots are observed to exhibit an average radial outward shift between 0.33% and 0.87% depending on the zone axis. Finally, this characterization approach, as utilized here, is a preliminary investigation in developing methodologies and opportunities to link experimental observations with atomistic simulations to elucidate microstructural damage states.},
doi = {10.1063/1.5022471},
journal = {Journal of Applied Physics},
number = 16,
volume = 123,
place = {United States},
year = {2018},
month = {4}
}

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Works referenced in this record:

Energy Dissipation by Ions in the kev Region
journal, October 1961


Analysis of displacement damage and defect production under cascade damage conditions
journal, February 1993


Molecular dynamics simulation of radiation damage in CaCd 6 quasicrystal cubic approximant up to 10 keV
journal, June 2013

  • Chen, P. H.; Avchachov, K.; Nordlund, K.
  • The Journal of Chemical Physics, Vol. 138, Issue 23
  • DOI: 10.1063/1.4811183

Virtual diffraction analysis of Ni [0 1 0] symmetric tilt grain boundaries
journal, June 2013

  • Coleman, S. P.; Spearot, D. E.; Capolungo, L.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 21, Issue 5
  • DOI: 10.1088/0965-0393/21/5/055020

Observing and measuring strain in nanostructures and devices with transmission electron microscopy
journal, February 2014

  • Hÿtch, Martin J.; Minor, Andrew M.
  • MRS Bulletin, Vol. 39, Issue 2
  • DOI: 10.1557/mrs.2014.4

Focused Ion Beam Microscopy and Micromachining
journal, May 2007


Advances in luminescence instrument systems
journal, December 2000


Single defect centres in diamond: A review
journal, October 2006


Nitrogen-Vacancy Centers in Diamond: Nanoscale Sensors for Physics and Biology
journal, April 2014


Strain field due to point defects in metals
journal, January 1993


Spatial characteristics of displacement cascades in metals
journal, September 1981

  • Benedek, R.
  • Journal of Applied Physics, Vol. 52, Issue 9
  • DOI: 10.1063/1.329541

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


A Computational Algorithm to Produce Virtual X-ray and Electron Diffraction Patterns from Atomistic Simulations
journal, January 2014


Computational Analysis Methods in Atomistic Modeling of Crystals
journal, December 2013


Fiji: an open-source platform for biological-image analysis
journal, June 2012

  • Schindelin, Johannes; Arganda-Carreras, Ignacio; Frise, Erwin
  • Nature Methods, Vol. 9, Issue 7
  • DOI: 10.1038/nmeth.2019

Progress in modelling the microstructural evolution in metals under cascade damage conditions
journal, December 2000


Experiment-based modelling of hardening and localized plasticity in metals irradiated under cascade damage conditions
journal, December 2002


Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool
journal, December 2009


Molecular dynamics simulations of bulk displacement threshold energies in Si
journal, June 1994

  • Miller, Leann A.; Brice, David K.; Prinja, Anil K.
  • Radiation Effects and Defects in Solids, Vol. 129, Issue 1-2
  • DOI: 10.1080/10420159408228889

Molecular dynamics simulation of radiation damage cascades in diamond
journal, June 2015

  • Buchan, J. T.; Robinson, M.; Christie, H. J.
  • Journal of Applied Physics, Vol. 117, Issue 24
  • DOI: 10.1063/1.4922457

Direct observation of size scaling and elastic interaction between nano-scale defects in collision cascades
journal, May 2015


Evolution of displacement cascades in Fe–Cr structures with different [001] tilt grain boundaries
journal, January 2017


SRIM – The stopping and range of ions in matter (2010)
journal, June 2010

  • Ziegler, James F.; Ziegler, M. D.; Biersack, J. P.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 11-12
  • DOI: 10.1016/j.nimb.2010.02.091

Concurrent in situ ion irradiation transmission electron microscope
journal, November 2014

  • Hattar, K.; Bufford, D. C.; Buller, D. L.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 338
  • DOI: 10.1016/j.nimb.2014.08.002

Prediction and characterisation of radiation damage in fluorapatite
journal, January 2015

  • Jay, Eleanor E.; Fossati, Paul C. M.; Rushton, Michael J. D.
  • Journal of Materials Chemistry A, Vol. 3, Issue 3
  • DOI: 10.1039/C4TA01707B

A proposed method of calculating displacement dose rates
journal, August 1975


Mechanisms for decoration of dislocations by small dislocation loops under cascade damage conditions
journal, October 1997


Dynamics of viscoplastic deformation in amorphous solids
journal, June 1998


First-principles calculation of intrinsic defect formation volumes in silicon
journal, November 2005


New empirical approach for the structure and energy of covalent systems
journal, April 1988


Theory of Shear Banding in Metallic Glasses and Molecular Dynamics Calculations
journal, January 2007


NIH Image to ImageJ: 25 years of image analysis
journal, June 2012

  • Schneider, Caroline A.; Rasband, Wayne S.; Eliceiri, Kevin W.
  • Nature Methods, Vol. 9, Issue 7
  • DOI: 10.1038/nmeth.2089

Radiation Damage Effects by Molecular Dynamics Simulation in ${\rm BaTiO}_{3}$ Ferroelectric Crystal
journal, August 2012

  • Xie, Guofeng; Xiong, Ying; Li, Baohua
  • IEEE Transactions on Nuclear Science, Vol. 59, Issue 4
  • DOI: 10.1109/TNS.2012.2201172

Ion-electron interaction in molecular-dynamics cascades
journal, September 1989


Introduction and annealing of primary defects in proton-bombarded n-GaN: Proton-bombardment-induced primary defects in GaN
journal, September 2013

  • Schmidt, Matthias; de Meyer, Hannes; Johan Janse van Rensburg, Pieter
  • physica status solidi (b), Vol. 251, Issue 1
  • DOI: 10.1002/pssb.201349191

Simulating radiation damage cascades in graphite
journal, January 2015