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Title: Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC

Abstract

We report a statistical analysis of sizes and compositions of clusters produced in cascades during irradiation of SiC. The results are obtained using molecular dynamics (MD) simulations of cascades caused by primary knock-on atoms (PKAs) with energies between 10 eV and 50 keV. The results are averaged over six crystallographic directions of the PKA and integrated over PKA energy spectrum derived from the Stopping and Range of Ions in Matter (SRIM) code. Specific results are presented for 1 MeV Kr ion as an example of an impinging particle. We find that distributions of cluster size n for both vacancies and interstitials obey a power law f = A/nS and these clusters are dominated by carbons defects. The fitted values of A and S are different than values reported for metals, which can be explained through different defect energetics and cascade morphology between the two classes of materials. In SiC, the average carbon ratio for interstitial clusters is 91.5%, which is higher than the ratio of C in vacancy clusters, which is 85.3%. Size and composition distribution of in-cascade clusters provide a critical input for long-term defect evolution models.

Authors:
 [1];  [1]
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  1. Univ. of Wisconsin, Madison, WI (United States)
Publication Date:
Research Org.:
Univ. of Wisconsin, Madison, WI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1609993
Alternate Identifier(s):
OSTI ID: 1703229
Grant/Contract Number:  
FG02-08ER46493
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Nuclear Materials
Additional Journal Information:
Journal Volume: 509; Journal Issue: C; Journal ID: ISSN 0022-3115
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; materials science; nuclear science & technology; silicon carbide; intra-cascade clusters; size distribution; cluster composition

Citation Formats

Liu, C., and Szlufarska, I. Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC. United States: N. p., 2018. Web. doi:10.1016/j.jnucmat.2018.07.010.
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Liu, C., & Szlufarska, I. Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC. United States. https://doi.org/10.1016/j.jnucmat.2018.07.010
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Liu, C., and Szlufarska, I. Sat . "Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC". United States. https://doi.org/10.1016/j.jnucmat.2018.07.010. https://www.osti.gov/servlets/purl/1609993.
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@article{osti_1609993,
title = {Distribution of defect clusters in the primary damage of ion irradiated 3C-SiC},
author = {Liu, C. and Szlufarska, I.},
abstractNote = {We report a statistical analysis of sizes and compositions of clusters produced in cascades during irradiation of SiC. The results are obtained using molecular dynamics (MD) simulations of cascades caused by primary knock-on atoms (PKAs) with energies between 10 eV and 50 keV. The results are averaged over six crystallographic directions of the PKA and integrated over PKA energy spectrum derived from the Stopping and Range of Ions in Matter (SRIM) code. Specific results are presented for 1 MeV Kr ion as an example of an impinging particle. We find that distributions of cluster size n for both vacancies and interstitials obey a power law f = A/nS and these clusters are dominated by carbons defects. The fitted values of A and S are different than values reported for metals, which can be explained through different defect energetics and cascade morphology between the two classes of materials. In SiC, the average carbon ratio for interstitial clusters is 91.5%, which is higher than the ratio of C in vacancy clusters, which is 85.3%. Size and composition distribution of in-cascade clusters provide a critical input for long-term defect evolution models.},
doi = {10.1016/j.jnucmat.2018.07.010},
journal = {Journal of Nuclear Materials},
number = C,
volume = 509,
place = {United States},
year = {Sat Jul 07 00:00:00 EDT 2018},
month = {Sat Jul 07 00:00:00 EDT 2018}
}
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Journal Article:
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https://doi.org/10.1016/j.jnucmat.2018.07.010
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Cited by: 16 works
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Figures / Tables:

Figure 1 Figure 1: Ratio between damage energy Ed and PKA energy EPKA as a function of PKA damage energy, which is calculated based on the model developed by Norgett et al.[34]
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Works referenced in this record:

Molecular dynamics simulation of C/Si ratio effect on the irradiation swelling of β-SiC
journal, November 2016

The role of point defects in the swelling and elastic modulus of irradiated cubic silicon carbide
journal, August 2015

  • Xi, Jianqi; Zhang, Peng; He, Chaohui
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 356-357
  • DOI: 10.1016/j.nimb.2015.04.059

Defect production in ceramics
journal, November 1997

Thermal effects in 10keV Si PKA cascades in 3C–SiC
journal, April 2009

Molecular dynamics modeling of atomic displacement cascades in 3C–SiC: Comparison of interatomic potentials
journal, October 2015

Primary defect production by high energy displacement cascades in molybdenum
journal, June 2013

Nucleation and growth of vacancy clusters in β-SiC during irradiation
journal, April 2009

Ab initio based rate theory model of radiation induced amorphization in β-SiC
journal, July 2011

High-energy collision cascades in tungsten: Dislocation loops structure and clustering scaling laws
journal, August 2013

Defect production, accumulation, and materials performance in an irradiation environment
journal, November 1997

Pressure effects on the electronic structure and superconducting critical temperature of Li 2 B 2
journal, March 2014

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

Point defects production and energy thresholds for displacements in crystalline and amorphous SiC
journal, August 2018

Stability of vacancy clusters in FeCr alloys: A study of the Cr concentration dependence
journal, May 2013

  • Sampedro, Jesús M.; del Rio, Emma; Caturla, María J.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 303
  • DOI: 10.1016/j.nimb.2012.09.024

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

Computer simulation of a 10 keV Si displacement cascade in SiC
journal, May 1998

  • Devanathan, R.; Weber, W. J.; Diaz de la Rubia, T.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 141, Issue 1-4
  • DOI: 10.1016/S0168-583X(98)00084-6

Effects of grain size and grain boundaries on defect production in nanocrystalline 3C–SiC
journal, May 2010

Atomic-scale simulation of 50 keV Si displacement cascades in β-SiC
journal, December 2000

Role of pre-existing point defects on primary damage production and amorphization in silicon carbide (β-SiC)
journal, January 2018

  • Sahoo, Deepak Ranjan; Szlufarska, Izabela; Morgan, Dane
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 414
  • DOI: 10.1016/j.nimb.2017.10.011

Accelerated atomistic simulation study on the stability and mobility of carbon tri-interstitial cluster in cubic SiC
journal, June 2014

Cascade fragmentation: deviation from power law in primary radiation damage
journal, February 2017

Radiation interaction with tilt grain boundaries in β-SiC
journal, March 2012

  • Swaminathan, Narasimhan; Wojdyr, Marcin; Morgan, Dane D.
  • Journal of Applied Physics, Vol. 111, Issue 5
  • DOI: 10.1063/1.3693036

Displacement energy surface in 3C and 6H SiC
journal, April 2000

Fusion materials modeling: Challenges and opportunities
journal, March 2011

  • Wirth, B. D.; Nordlund, K.; Whyte, D. G.
  • MRS Bulletin, Vol. 36, Issue 3
  • DOI: 10.1557/mrs.2011.37

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

Simulations of weak-beam diffraction contrast images of dislocation loops by the many-beam Howie–Basinski equations
journal, October 2006

Defect production due to displacement cascades in metals as revealed by computer simulation
journal, November 1997

Energetics of defects in β-SiC under irradiation
journal, September 2009

  • Watanabe, Y.; Morishita, K.; Kohyama, A.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 267, Issue 18
  • DOI: 10.1016/j.nimb.2009.06.062

Atomic scale simulation of defect production in irradiated 3C-SiC
journal, September 2001

  • Devanathan, R.; Weber, W. J.; Gao, F.
  • Journal of Applied Physics, Vol. 90, Issue 5
  • DOI: 10.1063/1.1389523

Optimization of self-interstitial clusters in 3C-SiC with genetic algorithm
journal, August 2017

Evolution of Defects and Defect Clusters in β-SiC Irradiated at High Temperature
journal, August 2014

  • Xi, Jianqi; Zhang, Peng; He, Chaohui
  • Fusion Science and Technology, Vol. 66, Issue 1
  • DOI: 10.13182/FST13-740

Size distribution of black spot defects and their contribution to swelling in irradiated SiC
journal, August 2016

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

Corrigendum to “Ab initio based rate theory model of radiation induced amorphization in β-SiC” [J. Nucl. Mater. 414 (2011) 431–439]
journal, February 2015

Subcascade formation and defect cluster size scaling in high-energy collision events in metals
journal, July 2016

Modeling of long-term defect evolution in heavy-ion irradiated 3C-SiC: Mechanism for thermal annealing and influences of spatial correlation
journal, November 2014

  • Guo, Daxi; Martin-Bragado, Ignacio; He, Chaohui
  • Journal of Applied Physics, Vol. 116, Issue 20
  • DOI: 10.1063/1.4902145

Radiation-induced precipitation in a ferritic model alloy: An experimental and theoretical study
journal, September 2013

Atomic simulation of ion–solid interaction in ceramics
journal, May 2003

  • Gao, F.; Weber, W. J.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 207, Issue 1
  • DOI: 10.1016/S0168-583X(03)00515-9

Coupling of MC and MD techniques for the calculation of vacancy cluster binding energies
journal, January 2005

  • Kulikov, D.; Malerba, L.; Hou, M.
  • 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.2004.10.052

Formation and properties of defects and small vacancy clusters in SiC: Ab initio calculations
journal, September 2009

  • Gao, F.; Weber, W. J.; Xiao, H. Y.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 267, Issue 18
  • DOI: 10.1016/j.nimb.2009.06.018

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

Elastic trapping of dislocation loops in cascades in ion-irradiated tungsten foils
journal, August 2014

Microstructural defects in SiC neutron irradiated at very high temperatures
journal, December 2008

On the use of SRIM for computing radiation damage exposure
journal, September 2013

  • Stoller, R. E.; Toloczko, M. B.; Was, G. S.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 310
  • DOI: 10.1016/j.nimb.2013.05.008

Ag diffusion in cubic silicon carbide
journal, January 2011

On the origin of large interstitial clusters in displacement cascades
journal, March 2010

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

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

Ion-beam induced defects and nanoscale amorphous clusters in silicon carbide
journal, February 2004

  • Weber, W. J.; Gao, F.; Devanathan, R.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 216
  • DOI: 10.1016/j.nimb.2003.11.016

Atomic-scale simulation of displacement cascades and amorphization in β-SiC
journal, June 2001

  • Gao, F.; Weber, W. J.; Devanathan, R.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 180, Issue 1-4
  • DOI: 10.1016/S0168-583X(01)00415-3

Microstructural development in cubic silicon carbide during irradiation at elevated temperatures
journal, June 2006

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    Works referencing / citing this record:

    A study of irradiation effects in TiO 2 using molecular dynamics simulation and complementary in situ transmission electron microscopy
    journal, September 2018

    • Cowen, Benjamin J.; El-Genk, Mohamed S.; Hattar, Khalid
    • Journal of Applied Physics, Vol. 124, Issue 9
    • DOI: 10.1063/1.5045491

    Investigations of irradiation effects in crystalline and amorphous SiC
    journal, October 2019

    • Cowen, Benjamin J.; El-Genk, Mohamed S.; Hattar, Khalid
    • Journal of Applied Physics, Vol. 126, Issue 13
    • DOI: 10.1063/1.5085216
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