Simulation of Rutherford backscattering spectrometry from arbitrary atom structures

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Zhang , S , Nordlund , K , Djurabekova , F , Zhang , Y , Velisa , G & Wang , T S 2016 , ' Simulation of Rutherford backscattering spectrometry from arbitrary atom structures ' Physical Review E , vol. 94 , no. 4 , 043319 . DOI: 10.1103/PhysRevE.94.043319

Title: Simulation of Rutherford backscattering spectrometry from arbitrary atom structures
Author: Zhang, S.; Nordlund, K.; Djurabekova, F.; Zhang, Y.; Velisa, G.; Wang, T. S.
Contributor: University of Helsinki, Department of Physics
University of Helsinki, Department of Physics
Date: 2016-10-25
Language: eng
Number of pages: 12
Belongs to series: Physical Review E
ISSN: 2470-0045
URI: http://hdl.handle.net/10138/183646
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 here 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. 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.
Subject: MONTE-CARLO-SIMULATION
MOLECULAR-DYNAMICS SIMULATION
STACKING-FAULT TETRAHEDRA
COMPUTER-SIMULATION
ION-IMPLANTATION
CHARGE-DISTRIBUTION
CHANNELING SPECTRA
DAMAGE PROFILES
CRYSTALLINE SI
IRRADIATION
114 Physical sciences
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