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 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.
authors.affiliation: School of Nuclear Science and Technology, Lanzhou University, Lanzhou, Gansu Province 730000, People's Republic of China and Department of Physics, University of Helsinki, P.O. Box 43, FIN-00014 Helsinki, Finland.
authors.forename: S
authors.initials: S
authors.lastname: Zhang
authors.affiliation: Department of Physics and Helsinki Institute of Physics, University of Helsinki, P.O. Box 43, FIN-00014 Helsinki, Finland and National Research Nuclear University MEPhI, Kashirskoye sh. 31, 115409 Moscow, Russia.
authors.forename: K
authors.initials: K
authors.lastname: Nordlund
authors.affiliation: Department of Physics and Helsinki Institute of Physics, University of Helsinki, P.O. Box 43, FIN-00014 Helsinki, Finland and National Research Nuclear University MEPhI, Kashirskoye sh. 31, 115409 Moscow, Russia.
authors.forename: F
authors.initials: F
authors.lastname: Djurabekova
authors.affiliation: Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
authors.forename: Y
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
authors.forename: G
authors.initials: G
authors.lastname: Velisa
authors.affiliation: School of Nuclear Science and Technology, Lanzhou University, Lanzhou, Gansu Province 730000, People's Republic of China.
authors.forename: T S
authors.initials: TS
authors.lastname: Wang