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Title: Multiscale simulations of electron and ion dynamics in self-irradiated silicon

Abstract

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.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [2];  [3]; ORCiD logo [4]
  1. Univ. of Illinois at Urbana-Champaign, IL (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies (CINT)
  3. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  4. 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
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); US Office of Naval Research (ONR)
OSTI Identifier:
1670174
Report Number(s):
SAND-2020-5911J
Journal ID: ISSN 2469-9950; 686601
Grant/Contract Number:  
AC04-94AL85000; 1736375; N00014-18-1-2605; NA0003525
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 102; Journal Issue: 2; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
Electron-phonon coupling; electronic excitation & ionization; ion impact & scattering; radiation damage; molecular dynamics; multiscale modeling; time-dependent DFT

Citation Formats

Lee, Cheng-Wei, Stewart, James A., Dingreville, Rémi, Foiles, Stephen M., and Schleife, André. Multiscale simulations of electron and ion dynamics in self-irradiated silicon. United States: N. p., 2020. Web. doi:10.1103/physrevb.102.024107.
Lee, Cheng-Wei, Stewart, James A., Dingreville, Rémi, Foiles, Stephen M., & Schleife, André. Multiscale simulations of electron and ion dynamics in self-irradiated silicon. United States. doi:10.1103/physrevb.102.024107.
Lee, Cheng-Wei, Stewart, James A., Dingreville, Rémi, Foiles, Stephen M., and Schleife, André. Tue . "Multiscale simulations of electron and ion dynamics in self-irradiated silicon". United States. doi:10.1103/physrevb.102.024107.
@article{osti_1670174,
title = {Multiscale simulations of electron and ion dynamics in self-irradiated silicon},
author = {Lee, Cheng-Wei and Stewart, James A. and Dingreville, Rémi and Foiles, Stephen M. and Schleife, André},
abstractNote = {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},
journal = {Physical Review B},
issn = {2469-9950},
number = 2,
volume = 102,
place = {United States},
year = {2020},
month = {7}
}

Journal Article:
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