About this Abstract |
Meeting |
2020 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Materials Science and Engineering of Materials in Nuclear Reactors
|
Presentation Title |
First Principles Modeling of Ion Ranges in Self-irradiated Tungsten |
Author(s) |
Andrea E Sand, Rafi Ullah, Alfredo A. Correa |
On-Site Speaker (Planned) |
Rafi Ullah |
Abstract Scope |
We have calculated channeling ion ranges for tungsten by simulating ion trajectories taking 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 results [1] show 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.
[1] A. E. Sand, R. Ullah, and A. A. Correa, Heavy ion ranges from first-principles electron dynamics, npj Com- putational Materials 5, 43 (2019).
*Prepared by LLNL under Contract DE-AC52-07NA27344. The work was supported by the U.S. Department of Energy, Office of Science, Materials Sciences and Engineering Division. |
Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |