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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]
  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 Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Helsinki (Finland); Lanzhou Univ. (China)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); 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:
Journal Article: 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.
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. doi:10.1103/PhysRevE.94.043319.
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. doi:10.1103/PhysRevE.94.043319. https://www.osti.gov/servlets/purl/1340467.
@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}
}

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Works referenced in this record:

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