Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

Abstract

Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop in this paper a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Finally, comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.

Authors:
 [1];  [2];  [3];  [4];  [3];  [4];  [5];  [5];  [1]
+ Show Author Affiliations
  1. Lanzhou Univ. (China). School of Nuclear Science and Technology
  2. (Finland). Dept. of Physics
  3. Univ. of Helsinki (Finland). Dept. of Physics. Helsinki Inst. of Physics
  4. (MEPhI), Moscow (Russian Federation)
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Univ. of Helsinki (Finland); Lanzhou Univ. (China); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); European Commission (EC) (Belgium). Euratom Research and Training Programme; Chinese Scholarship Council (CSC) (China)
Contributing Org.:
National Research Nuclear Univ. (MEPhI), Moscow (Russian Federation)
OSTI Identifier:
1340467
Alternate Identifier(s):
OSTI ID: 1329979
Grant/Contract Number:  
AC05-00OR22725; 633053
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 94; Journal Issue: 4; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats

Zhang, S., Univ. of Helsinki, Nordlund, Kai, National Research Nuclear Univ., Djurabekova, Flyura, National Research Nuclear Univ., Zhang, Yanwen, Velisa, Gihan, and Wang, T. S. Simulation of Rutherford backscattering spectrometry from arbitrary atom structures. United States: N. p., 2016. Web. doi:10.1103/PhysRevE.94.043319.
Copy to clipboard
Zhang, S., Univ. of Helsinki, Nordlund, Kai, National Research Nuclear Univ., Djurabekova, Flyura, National Research Nuclear Univ., Zhang, Yanwen, Velisa, Gihan, & Wang, T. S. Simulation of Rutherford backscattering spectrometry from arbitrary atom structures. United States. https://doi.org/10.1103/PhysRevE.94.043319
Copy to clipboard
Zhang, S., Univ. of Helsinki, Nordlund, Kai, National Research Nuclear Univ., Djurabekova, Flyura, National Research Nuclear Univ., Zhang, Yanwen, Velisa, Gihan, and Wang, T. S. Tue . "Simulation of Rutherford backscattering spectrometry from arbitrary atom structures". United States. https://doi.org/10.1103/PhysRevE.94.043319. https://www.osti.gov/servlets/purl/1340467.
Copy to clipboard
@article{osti_1340467,
title = {Simulation of Rutherford backscattering spectrometry from arbitrary atom structures},
author = {Zhang, S. and Univ. of Helsinki and Nordlund, Kai and National Research Nuclear Univ. and Djurabekova, Flyura and National Research Nuclear Univ. and Zhang, Yanwen and Velisa, Gihan and Wang, T. S.},
abstractNote = {Rutherford backscattering spectrometry in a channeling direction (RBS/C) is a powerful tool for analysis of the fraction of atoms displaced from their lattice positions. However, it is in many cases not straightforward to analyze what is the actual defect structure underlying the RBS/C signal. To reveal insights of RBS/C signals from arbitrarily complex defective atomic structures, we develop in this paper a method for simulating the RBS/C spectrum from a set of arbitrary read-in atom coordinates (obtained, e.g., from molecular dynamics simulations). We apply the developed method to simulate the RBS/C signals from Ni crystal structures containing randomly displaced atoms, Frenkel point defects, and extended defects, respectively. The RBS/C simulations show that, even for the same number of atoms in defects, the RBS/C signal is much stronger for the extended defects. Finally, comparison with experimental results shows that the disorder profile obtained from RBS/C signals in ion-irradiated Ni is due to a small fraction of extended defects rather than a large number of individual random atoms.},
doi = {10.1103/PhysRevE.94.043319},
journal = {Physical Review E},
number = 4,
volume = 94,
place = {United States},
year = {Tue Oct 25 00:00:00 EDT 2016},
month = {Tue Oct 25 00:00:00 EDT 2016}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevE.94.043319
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 33 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Works referenced in this record:

Direct Observation of Defect Range and Evolution in Ion-Irradiated Single Crystalline Ni and Ni Binary Alloys
journal, February 2016

  • Lu, Chenyang; Jin, Ke; Béland, Laurent K.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep19994

Determination of He electronic energy loss in crystalline Si by Monte-Carlo simulation of Rutherford backscattering–channeling spectra
journal, September 2000

  • Lulli, G.; Albertazzi, E.; Bianconi, M.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 170, Issue 1-2
  • DOI: 10.1016/S0168-583X(00)00089-6

New ion beam materials laboratory for materials modification and irradiation effects research
journal, November 2014

  • Zhang, Y.; Crespillo, M. L.; Xue, H.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 338
  • DOI: 10.1016/j.nimb.2014.07.028

Molecular dynamics simulation of ion ranges in the 1–100 keV energy range
journal, March 1995

A Monte Carlo computer program for the transport of energetic ions in amorphous targets
journal, August 1980

Modern analysis of ion channeling data by Monte Carlo simulations
journal, October 2005

  • Nowicki, Lech; Turos, Andrzej; Ratajczak, Renata
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 240, Issue 1-2
  • DOI: 10.1016/j.nimb.2005.06.129

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

Electronic stopping of Si from a three-dimensional charge distribution
journal, August 2000

Defect studies in ion irradiated AlGaN
journal, June 2010

  • Jagielski, J.; Thomé, L.; Zhang, Y.
  • 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.2010.02.055

Structural damage in InGaN induced by MeV heavy ion irradiation
journal, August 2015

  • Zhang, L. M.; Fadanelli, R. C.; Hu, P.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 356-357
  • DOI: 10.1016/j.nimb.2015.04.065

Computer simulation of channeling in single crystals
journal, December 1987

  • Smulders, P. J. M.; Boerma, D. O.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 29, Issue 3
  • DOI: 10.1016/0168-583X(87)90058-9

Range profiles in self-ion-implanted crystalline Si
journal, December 1995

Multiscale modelling of irradiation in nanostructures
journal, January 2014

Annealing of Pure Gold Quenched from above 800°C
journal, January 1963

The Stopping and Range of Ions in Matter
book, January 1985

Direct Transformation of Vacancy Voids to Stacking Fault Tetrahedra
journal, September 2007

Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys
journal, April 2016

Direct observations of defects in quenched gold
journal, January 1959

Molecular dynamics investigations of surface damage produced by kiloelectronvolt self-bombardment of solids
journal, April 1999

Role of thermal spikes in energetic displacement cascades
journal, October 1987

Atomistic modeling of ion channeling in Si with point defects: The role of lattice relaxation
journal, July 2002

Atomistic simulation of stacking fault tetrahedra formation in Cu
journal, December 2000

Defect studies in crystals by means of channeling
journal, March 1968

  • Bøgh, E.
  • Canadian Journal of Physics, Vol. 46, Issue 6
  • DOI: 10.1139/p68-081

Defect production in collision cascades in elemental semiconductors and fcc metals
journal, April 1998

Damage and microstructure evolution in GaN under Au ion irradiation
journal, February 2010

Electronic stopping calculated using explicit phase shift factors
journal, March 2001

Point defect evolution in Ni, NiFe and NiCr alloys from atomistic simulations and irradiation experiments
journal, October 2015

Different methods for the determination of damage profiles in Si from RBS-channeling spectra: a comparison
journal, September 1996

  • Albertazzi, E.; Bianconi, M.; Lulli, G.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 118, Issue 1-4
  • DOI: 10.1016/0168-583X(95)01489-6

Response of strontium titanate to ion and electron irradiation
journal, May 2009

The effect of interatomic potential in molecular dynamics simulation of low energy ion implantation
journal, January 2005

  • Chan, H. Y.; Nordlund, K.; Peltola, J.
  • 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.2004.10.051

Ion channeling study of defects in compound crystals using Monte Carlo simulations
journal, August 2014

  • Turos, A.; Jozwik, P.; Nowicki, L.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 332
  • DOI: 10.1016/j.nimb.2014.02.028

Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers
journal, April 2004

Depth profile studies of extended defects induced by ion implantation in Si and Al
journal, January 1980

Interpretation of ion-channeling spectra in ion-implanted Si with models of structurally relaxed point defects and clusters
journal, April 2004

Formation and growth of stacking fault tetrahedra in Ni via vacancy aggregation mechanism
journal, March 2016

Computer simulation of ion implantation into crystalline targets
journal, February 1992

  • Posselt, M.; Biersack, J. P.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 64, Issue 1-4
  • DOI: 10.1016/0168-583X(92)95562-6

Investigation of defect clusters in ion-irradiated Ni and NiCo using diffuse X-ray scattering and electron microscopy
journal, February 2016

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

Electronic stopping of silicon from a 3D charge distribution
journal, April 2000

  • Sillanpää, J.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 164-165
  • DOI: 10.1016/S0168-583X(99)01030-7

Ion and electron irradiation-induced effects in nanostructured materials
journal, April 2010

  • Krasheninnikov, A. V.; Nordlund, K.
  • Journal of Applied Physics, Vol. 107, Issue 7
  • DOI: 10.1063/1.3318261

Ion-irradiation studies of the damage function of copper and silver
journal, October 1978

Monte Carlo Channeling Calculations
journal, March 1971

Explicit phase shift factor stopping model for multi-component targets
journal, December 2003

  • Peltola, J.; Nordlund, K.; Keinonen, J.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 212
  • DOI: 10.1016/S0168-583X(03)01501-5

Damage profiles in high-energy As implanted Si
journal, January 2000

  • Lulli, G.; Bianconi, M.; Parisini, A.
  • Journal of Applied Physics, Vol. 88, Issue 7
  • DOI: 10.1063/1.1290712

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

A Monte-Carlo simulation program of nuclear reaction analysis spectrum
journal, December 2011

  • Wang, T. S.; Zhao, J. T.; Lan, M. C.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 269, Issue 23
  • DOI: 10.1016/j.nimb.2011.08.023

Computer simulation of atomic-displacement cascades in solids in the binary-collision approximation
journal, June 1974

A database method for binary atomic scattering angle calculation
journal, November 1993

  • Yuan, B.; Yu, P. C.; Tang, S. M.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 83, Issue 3
  • DOI: 10.1016/0168-583X(93)95864-2

Monte Carlo simulation of multiple and plural scattering in elastic recoil detection
journal, March 2001

  • Arstila, K.; Sajavaara, T.; Keinonen, J.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 174, Issue 1-2
  • DOI: 10.1016/S0168-583X(00)00435-3

Stopping of 5–100 keV helium in tantalum, niobium, tungsten, and AISI 316L steel
journal, April 1996

  • Haussalo, P.; Nordlund, K.; Keinonen, J.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 111, Issue 1-2
  • DOI: 10.1016/0168-583X(95)01266-4

Methods for the accurate analysis of channeling Rutherford backscattering spectrometry
journal, August 2005

  • Shao, Lin; Nastasi, Michael
  • Applied Physics Letters, Vol. 87, Issue 6
  • DOI: 10.1063/1.2007861
    Sort by:
    [ × clear filter / sort ]

    Works referencing / citing this record:

    Deviations from Vegard's law in semiconductor thin films measured with X-ray diffraction and Rutherford backscattering: The Ge 1- y Sn y and Ge 1- x Si x cases
    journal, September 2017

    • Xu, Chi; Senaratne, Charutha L.; Culbertson, Robert J.
    • Journal of Applied Physics, Vol. 122, Issue 12
    • DOI: 10.1063/1.4996306

    A comparative study of epitaxial InGaAsBi/InP structures using Rutherford backscattering spectrometry, X-ray diffraction and photoluminescence techniques
    journal, September 2019

    • Sharpe, M. K.; Marko, I. P.; Duffy, D. A.
    • Journal of Applied Physics, Vol. 126, Issue 12
    • DOI: 10.1063/1.5109653

    Monte Carlo simulations of ion channeling in crystals containing dislocations and randomly displaced atoms
    journal, November 2019

    • Jozwik, Przemyslaw; Nowicki, Lech; Ratajczak, Renata
    • Journal of Applied Physics, Vol. 126, Issue 19
    • DOI: 10.1063/1.5111619

    Radiation stability of nanocrystalline single-phase multicomponent alloys
    journal, February 2019

    • Levo, Emil; Granberg, Fredric; Utt, Daniel
    • Journal of Materials Research, Vol. 34, Issue 5
    • DOI: 10.1557/jmr.2019.19

    Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys [Supplementary Data]
    preprint, December 2017

    • Velişa, G.; Wendler, E.; Zhao, S.
    • Figshare-Supplementary information for journal article at DOI: 10.1080/21663831.2017.1410863, 1 .docx file (2.08 MB)
    • DOI: 10.6084/m9.figshare.5711458.v1

    Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys
    journal, December 2017

      Sort by:
      [ × clear filter / sort ]

      Similar Records in DOE PAGES and OSTI.GOV collections: