Comparison of repulsive interatomic potentials calculated with an all-electron DFT approach with experimental data

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http://hdl.handle.net/10138/308768

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Zinoviev , A N & Nordlund , K 2017 , ' Comparison of repulsive interatomic potentials calculated with an all-electron DFT approach with experimental data ' , Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms , vol. 406 , pp. 511-517 . https://doi.org/10.1016/j.nimb.2017.03.047

Title: Comparison of repulsive interatomic potentials calculated with an all-electron DFT approach with experimental data
Author: Zinoviev, A. N.; Nordlund, K.
Contributor: University of Helsinki, Department of Physics
Date: 2017-09-01
Language: eng
Number of pages: 7
Belongs to series: Nuclear Instruments & Methods in Physics Research. Section B: Beam Interactions with Materials and Atoms
ISSN: 0168-583X
URI: http://hdl.handle.net/10138/308768
Abstract: The interatomic potential determines the nuclear stopping power in materials. Most ion irradiation simulation models are based on the universal-Ziegler-Biersack-Littmark (ZBL) potential (Ziegler et a1.,1983), which, however, is an average and hence may not describe the stopping of all ion-material combinations well. Here we consider pair-specific interatomic potentials determined experimentally and by density functional theory simulations with DMol approach (DMol software, 1997) to choose basic wave functions. The interatomic potentials calculated using the DMol approach demonstrate an unexpectedly good agreement with experimental data. Differences are mainly observed for heavy atom systems, which suggests they can be improved by extending a basis set and more accurately considering the relativistic effects. Experimental data prove that the approach of determining interatomic potentials from quasielastic scattering can be successfully used for modeling collision cascades in ion-solids collisions. The data obtained clearly indicate that the use of any universal potential is limited to internuclear distances R <7 a(f) (a(f) is the Firsov length). (C) 2017 Published by Elsevier B.V.
Subject: Interatomic potential
Scattering
Screening function
DMol calculations
Ion-atom interaction
VELOCITY NEUTRAL PARTICLES
SCATTERING
ATOM
OXYGEN
114 Physical sciences
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