Heavy ion ranges from first-principles electron dynamics

Sand, Andrea E.; Ullah, Rafi; Correa, Alfredo A.

doi:10.1038/s41524-019-0180-5

Title: Heavy ion ranges from first-principles electron dynamics

Journal Article · 05 April 2019 · npj Computational Materials

DOI: https://doi.org/10.1038/s41524-019-0180-5 · OSTI ID:1526873

^[1];

^[2]; Correa, Alfredo A. ^[3]

Univ. of Helsinki (Finland)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); nanoGUNE Cooperative Research Center (CIC), Donostia-San Sebastián (Spain); Univ. of the Basque Country (UPV/EHU), Donostia-San Sebastián (Spain)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

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. Here, 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 introduce the validity of the TDDFT approach for determining electronic energy losses of heavy projectiles, and in turn its viability for the study of radiation damage.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; FIS2012-37549; FIS2015-64886; BES-2013-063728

OSTI ID:: 1526873

Report Number(s):: LLNL-JRNL-767901; 958447

Journal Information:: npj Computational Materials, Vol. 5, Issue 1; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 20 works

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