Heavy ion ranges from first-principles electron dynamics

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http://hdl.handle.net/10138/301368

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Sand , A E , Ullah , R & Correa , A A 2019 , ' Heavy ion ranges from first-principles electron dynamics ' , Npj computational materials , vol. 5 , 43 . https://doi.org/10.1038/s41524-019-0180-5

Title: Heavy ion ranges from first-principles electron dynamics
Author: Sand, Andrea E.; Ullah, Rafi; Correa, Alfredo A.
Contributor: University of Helsinki, Department of Physics
Date: 2019-04-05
Language: eng
Number of pages: 7
Belongs to series: Npj computational materials
ISSN: 2057-3960
URI: http://hdl.handle.net/10138/301368
Abstract: The effects of incident energetic particles, and the modification of materials under irradiation, are governed by the mechanisms of energy losses of ions in matter. The complex processes affecting projectiles spanning many orders of magnitude in energy depend on both ion and electron interactions. Developing multi-scale modeling methods that correctly capture the relevant processes is crucial for predicting radiation effects in diverse conditions. In this work, we obtain channeling ion ranges for tungsten, a prototypical heavy ion, by explicitly simulating ion trajectories with a method that takes into account both the nuclear and the electronic stopping power. The electronic stopping power of self-ion irradiated tungsten is obtained from first-principles time-dependent density functional theory (TDDFT). Although the TDDFT calculations predict a lower stopping power than SRIM by a factor of three, our result shows very good agreement in a direct comparison with ion range experiments. These results demonstrate the validity of the TDDFT method for determining electronic energy losses of heavy projectiles, and in turn its viability for the study of radiation damage.
Subject: CRYSTALS 0.1-1.0 MEV
STOPPING-POWER
MOLECULAR-DYNAMICS
IMPLANTATION
SIMULATION
DEPENDENCE
MODEL
114 Physical sciences
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