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Title: On the local density dependence of electronic stopping of ions in solids

Abstract

We use here time-dependent density functional theory to calculate the electronic stopping Se in binary Ni-Ni atomic collisions and for a Ni projectile along channeling directions in a Ni crystal. Our results show that when Se is reported as a function of the ground state target electronic density ρ0 the stopping is not a single-valued function of the local density, as assumed in formalisms that date back to the origins of quantum mechanics, but shows loops, suggesting that it is inaccurate to model stopping as a dissipative force of the type F = β ( ρ 0 ) v , as it is customarily done in non-adiabatic molecular dynamics simulations of ion-solid interactions. We compare our results with Se in a uniform electron gas where the above definition for the force holds, and conclude on the validity of using jellium as a crude approximation for more realistic inhomogeneous electron gases.

Authors:
 [1]; ORCiD logo [2];  [2];  [3]
  1. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States). Dept. of Mechanical Engineering
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Quantum Simulations Group
  3. George Washington Univ., Ashburn, VA (United States). Science and Technology Center
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1512617
Alternate Identifier(s):
OSTI ID: 1532557
Report Number(s):
LLNL-JRNL-771401
Journal ID: ISSN 0022-3115; 962525
Grant/Contract Number:  
AC52-07NA27344; 2014ORNL1026
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Nuclear Materials
Additional Journal Information:
Journal Volume: 507; Journal ID: ISSN 0022-3115
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; time dependent density functional theory; binary collisions; electronic stopping power; nickel

Citation Formats

Caro, M., Tamm, A., Correa, A. A., and Caro, A.. On the local density dependence of electronic stopping of ions in solids. United States: N. p., 2018. Web. https://doi.org/10.1016/j.jnucmat.2018.04.019.
Caro, M., Tamm, A., Correa, A. A., & Caro, A.. On the local density dependence of electronic stopping of ions in solids. United States. https://doi.org/10.1016/j.jnucmat.2018.04.019
Caro, M., Tamm, A., Correa, A. A., and Caro, A.. Wed . "On the local density dependence of electronic stopping of ions in solids". United States. https://doi.org/10.1016/j.jnucmat.2018.04.019. https://www.osti.gov/servlets/purl/1512617.
@article{osti_1512617,
title = {On the local density dependence of electronic stopping of ions in solids},
author = {Caro, M. and Tamm, A. and Correa, A. A. and Caro, A.},
abstractNote = {We use here time-dependent density functional theory to calculate the electronic stopping Se in binary Ni-Ni atomic collisions and for a Ni projectile along channeling directions in a Ni crystal. Our results show that when Se is reported as a function of the ground state target electronic density ρ0 the stopping is not a single-valued function of the local density, as assumed in formalisms that date back to the origins of quantum mechanics, but shows loops, suggesting that it is inaccurate to model stopping as a dissipative force of the type F = β ( ρ 0 ) v , as it is customarily done in non-adiabatic molecular dynamics simulations of ion-solid interactions. We compare our results with Se in a uniform electron gas where the above definition for the force holds, and conclude on the validity of using jellium as a crude approximation for more realistic inhomogeneous electron gases.},
doi = {10.1016/j.jnucmat.2018.04.019},
journal = {Journal of Nuclear Materials},
number = ,
volume = 507,
place = {United States},
year = {2018},
month = {4}
}

Journal Article:

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Cited by: 5 works
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Figures / Tables:

FIG. 1 FIG. 1: Energy as a function of relative projectile position for a Ni projectile traveling with velocity v = 0.3 a. u. along a rectilinear trajectory that passes at a distance $b$ = 1.19 a.u. of an atom at rest at the origin of coordinates: a- Total non-adiabatic electronic energymore » with respect to the ground state (red solid line) b- Electronic energy in the adiabatic or Born-Oppenheimer approximation (green dashed line), c- Difference between non-adiabatic and adiabatic results (blue dotted line).« less

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    Works referencing / citing this record:

    Effect of resonant coherent excitation on the electronic stopping of slow channeled ions
    journal, November 2019


    Heavy ion ranges from first-principles electron dynamics
    journal, April 2019

    • Sand, Andrea E.; Ullah, Rafi; Correa, Alfredo A.
    • npj Computational Materials, Vol. 5, Issue 1
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