Univ. of Illinois at Urbana-Champaign, IL (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies (CINT)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States). Materials Research Lab.; Univ. of Illinois at Urbana-Champaign, IL (United States). National Center for Supercomputing Applications
The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multiscale problem, and understanding of the early stages after impact of heavy, initially charged ions is particularly poor. At the same time, energy deposition during these early stages determines later formation of damage cascades. In this work, we address the multiscale character by combining real-time time-dependent density functional theory for electron dynamics with molecular dynamics simulations of damage cascades. Our first-principles simulations prove that core electrons affect electronic stopping and have an unexpected influence on the charge state of the projectile. We show that this effect is absent for light projectiles, but dominates the stopping physics for heavy projectiles. By parametrizing an inelastic energy loss friction term in the molecular dynamics simulations using our first-principles results, we also show a qualitative influence of electronic stopping physics on radiation-damage cascades.
Lee, Cheng-Wei, et al. "Multiscale simulations of electron and ion dynamics in self-irradiated silicon." Physical Review. B, vol. 102, no. 2, Jul. 2020. https://doi.org/10.1103/physrevb.102.024107
Lee, Cheng-Wei, Stewart, James A., Dingreville, Rémi, Foiles, Stephen M., & Schleife, André (2020). Multiscale simulations of electron and ion dynamics in self-irradiated silicon. Physical Review. B, 102(2). https://doi.org/10.1103/physrevb.102.024107
Lee, Cheng-Wei, Stewart, James A., Dingreville, Rémi, et al., "Multiscale simulations of electron and ion dynamics in self-irradiated silicon," Physical Review. B 102, no. 2 (2020), https://doi.org/10.1103/physrevb.102.024107
@article{osti_1670174,
author = {Lee, Cheng-Wei and Stewart, James A. and Dingreville, Rémi and Foiles, Stephen M. and Schleife, André},
title = {Multiscale simulations of electron and ion dynamics in self-irradiated silicon},
annote = {The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multiscale problem, and understanding of the early stages after impact of heavy, initially charged ions is particularly poor. At the same time, energy deposition during these early stages determines later formation of damage cascades. In this work, we address the multiscale character by combining real-time time-dependent density functional theory for electron dynamics with molecular dynamics simulations of damage cascades. Our first-principles simulations prove that core electrons affect electronic stopping and have an unexpected influence on the charge state of the projectile. We show that this effect is absent for light projectiles, but dominates the stopping physics for heavy projectiles. By parametrizing an inelastic energy loss friction term in the molecular dynamics simulations using our first-principles results, we also show a qualitative influence of electronic stopping physics on radiation-damage cascades.},
doi = {10.1103/physrevb.102.024107},
url = {https://www.osti.gov/biblio/1670174},
journal = {Physical Review. B},
issn = {ISSN 2469-9950},
number = {2},
volume = {102},
place = {United States},
publisher = {American Physical Society (APS)},
year = {2020},
month = {07}}
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 242, Issue 1-2https://doi.org/10.1016/j.nimb.2005.08.181
Ziegler, James F.; Ziegler, M. D.; Biersack, J. P.
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 268, Issue 11-12https://doi.org/10.1016/j.nimb.2010.02.091