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Title: Stopping power beyond the adiabatic approximation

Abstract

Energetic ions traveling in solids deposit energy in a variety of ways, being nuclear and electronic stopping the two avenues in which dissipation is usually treated. This separation between electrons and ions relies on the adiabatic approximation in which ions interact via forces derived from the instantaneous electronic ground state. In a more detailed view, in which non-adiabatic effects are explicitly considered, electronic excitations alter the atomic bonding, which translates into changes in the interatomic forces. In this work, we use time dependent density functional theory and forces derived from the equations of Ehrenfest dynamics that depend instantaneously on the time-dependent electronic density. With them we analyze how the inter-ionic forces are affected by electronic excitations in a model of a Ni projectile interacting with a Ni target, a metallic system with strong electronic stopping and shallow core level states. We find that the electronic excitations induce substantial modifications to the inter-ionic forces, which translate into nuclear stopping power well above the adiabatic prediction. Particularly, we observe that most of the alteration of the adiabatic potential in early times comes from the ionization of the core levels of the target ions, not readily screened by the valence electrons.

Authors:
 [1];  [2]; ORCiD logo [3];  [4]
  1. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. CIC Nanogune and DIPC, San Sebastian (Spain); Basque Foundation for Science Ikerbasque, Bilbao (Spain); Univ. of Cambridge, Cambridge (United Kingdom)
  4. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); EDDE; EFRC; USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1376569
Alternate Identifier(s):
OSTI ID: 1410616; OSTI ID: 1474342
Report Number(s):
LA-UR-16-22678; LLNL-JRNL-758644
Journal ID: ISSN 2045-2322
Grant/Contract Number:  
AC05-00OR22725; AC52-06NA25396; AC52-07NA27344
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Condensed-matter physics; Electronic structure; time-dependent density functional theory; electronic stopping power; ionization; nickel; Physics - Condensed matter physics

Citation Formats

Caro, M., Correa, A. A., Artacho, E., and Caro, A. Stopping power beyond the adiabatic approximation. United States: N. p., 2017. Web. doi:10.1038/s41598-017-02780-3.
Caro, M., Correa, A. A., Artacho, E., & Caro, A. Stopping power beyond the adiabatic approximation. United States. doi:10.1038/s41598-017-02780-3.
Caro, M., Correa, A. A., Artacho, E., and Caro, A. Thu . "Stopping power beyond the adiabatic approximation". United States. doi:10.1038/s41598-017-02780-3. https://www.osti.gov/servlets/purl/1376569.
@article{osti_1376569,
title = {Stopping power beyond the adiabatic approximation},
author = {Caro, M. and Correa, A. A. and Artacho, E. and Caro, A.},
abstractNote = {Energetic ions traveling in solids deposit energy in a variety of ways, being nuclear and electronic stopping the two avenues in which dissipation is usually treated. This separation between electrons and ions relies on the adiabatic approximation in which ions interact via forces derived from the instantaneous electronic ground state. In a more detailed view, in which non-adiabatic effects are explicitly considered, electronic excitations alter the atomic bonding, which translates into changes in the interatomic forces. In this work, we use time dependent density functional theory and forces derived from the equations of Ehrenfest dynamics that depend instantaneously on the time-dependent electronic density. With them we analyze how the inter-ionic forces are affected by electronic excitations in a model of a Ni projectile interacting with a Ni target, a metallic system with strong electronic stopping and shallow core level states. We find that the electronic excitations induce substantial modifications to the inter-ionic forces, which translate into nuclear stopping power well above the adiabatic prediction. Particularly, we observe that most of the alteration of the adiabatic potential in early times comes from the ionization of the core levels of the target ions, not readily screened by the valence electrons.},
doi = {10.1038/s41598-017-02780-3},
journal = {Scientific Reports},
issn = {2045-2322},
number = 1,
volume = 7,
place = {United States},
year = {2017},
month = {6}
}

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