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Title: Core Electrons in the Electronic Stopping of Heavy Ions

Abstract

Electronic stopping power in the keV / Å range is accurately measured from first principles for high atomic-number projectiles and the effect of core states is carefully assessed. The energy loss to electrons in self-irradiated nickel is researched using real-time time-dependent density functional theory. Different core states are explicitly included in the simulations to understand their involvement in the dissipation mechanism. The core electrons of the projectile are found to open additional dissipation channels as the projectile velocity increases. Almost all of the energy loss is accounted for, even for high projectile velocities, when core electrons as deep as 2s 22p 6 are explicitly treated. In addition to their expected excitation at high velocities, a flapping dynamical response of the projectile core electrons is observed at intermediate velocities. The empirical reference data are well reproduced in the projectile velocity range of 1.0–12.0 a.u. (1.5–210 MeV).

Authors:
 [1];  [2];  [3]
  1. nanoGUNE Cooperative Research Center (CIC), Donostia-San Sebastián (Spain)
  2. Univ. of Cambridge (United Kingdom); nanoGUNE Cooperative Research Center (CIC), Donostia-San Sebastián (Spain)
  3. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
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 National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1526868
Alternate Identifier(s):
OSTI ID: 1469416
Report Number(s):
[LLNL-JRNL-749368]
[Journal ID: ISSN 0031-9007; PRLTAO; 900445]
Grant/Contract Number:  
[AC52-07NA27344; FIS2015-64886; FIS2012-37549; BES-2013-063728]
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
[ Journal Volume: 121; Journal Issue: 11]; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Ullah, Rafi, Artacho, Emilio, and Correa, Alfredo A. Core Electrons in the Electronic Stopping of Heavy Ions. United States: N. p., 2018. Web. doi:10.1103/PhysRevLett.121.116401.
Ullah, Rafi, Artacho, Emilio, & Correa, Alfredo A. Core Electrons in the Electronic Stopping of Heavy Ions. United States. doi:10.1103/PhysRevLett.121.116401.
Ullah, Rafi, Artacho, Emilio, and Correa, Alfredo A. Tue . "Core Electrons in the Electronic Stopping of Heavy Ions". United States. doi:10.1103/PhysRevLett.121.116401. https://www.osti.gov/servlets/purl/1526868.
@article{osti_1526868,
title = {Core Electrons in the Electronic Stopping of Heavy Ions},
author = {Ullah, Rafi and Artacho, Emilio and Correa, Alfredo A.},
abstractNote = {Electronic stopping power in the keV / Å range is accurately measured from first principles for high atomic-number projectiles and the effect of core states is carefully assessed. The energy loss to electrons in self-irradiated nickel is researched using real-time time-dependent density functional theory. Different core states are explicitly included in the simulations to understand their involvement in the dissipation mechanism. The core electrons of the projectile are found to open additional dissipation channels as the projectile velocity increases. Almost all of the energy loss is accounted for, even for high projectile velocities, when core electrons as deep as 2s22p6 are explicitly treated. In addition to their expected excitation at high velocities, a flapping dynamical response of the projectile core electrons is observed at intermediate velocities. The empirical reference data are well reproduced in the projectile velocity range of 1.0–12.0 a.u. (1.5–210 MeV).},
doi = {10.1103/PhysRevLett.121.116401},
journal = {Physical Review Letters},
number = [11],
volume = [121],
place = {United States},
year = {2018},
month = {9}
}

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Works referenced in this record:

Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys
journal, April 2016


Proton beam therapy
journal, September 2005

  • Levin, W. P.; Kooy, H.; Loeffler, J. S.
  • British Journal of Cancer, Vol. 93, Issue 8
  • DOI: 10.1038/sj.bjc.6602754

Optical effects of ion implantation
journal, May 1987


The Capture of Negative Mesotrons in Matter
journal, September 1947


Interaction of Charged Particles with a Degenerate Fermi-Dirac Electron Gas
journal, May 1959


Screening of a proton in an electron gas
journal, September 1976


Density functional calculation of stopping power of an electron gas for slow ions
journal, March 1981


Nonlinear stopping power of an electron gas for slow ions
journal, February 1986

  • Echenique, P. M.; Nieminen, R. M.; Ashley, J. C.
  • Physical Review A, Vol. 33, Issue 2
  • DOI: 10.1103/PhysRevA.33.897

Electronic stopping power of aluminum crystal
journal, October 1998


Band structure effects on the interaction of charged particles with solids
journal, April 2000

  • Pitarke, J. M.; Campillo, I.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 164-165
  • DOI: 10.1016/S0168-583X(99)01007-1

Unexpected Behavior of the Stopping of Slow Ions in Ionic Crystals
journal, March 2000


Charge-state-dependent collisional energy-loss straggling of swift ions in a degenerate electron gas
journal, December 2009


Energy loss of slow ions in a nonuniform electron gas
journal, June 2003


Scattering of Nitrogen Atoms off Ag(111) Surfaces: A Theoretical Study
journal, May 2013

  • Martin-Gondre, L.; Bocan, G. A.; Blanco-Rey, M.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 19
  • DOI: 10.1021/jp312667w

Dynamic screening and energy loss of antiprotons colliding with excited Al clusters
journal, December 2013

  • Koval, Natalia E.; Sánchez-Portal, Daniel; Borisov, Andrey G.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 317
  • DOI: 10.1016/j.nimb.2013.01.053

Electronic Stopping of Slow Protons in Transition and Rare Earth Metals: Breakdown of the Free Electron Gas Concept
journal, March 2017


Electronic Stopping of Slow Protons in Oxides: Scaling Properties
journal, October 2017


Electronic damping of atomic dynamics in irradiation damage of metals
journal, September 2007


The treatment of electronic excitations in atomistic models of radiation damage in metals
journal, October 2010


Quantum–classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals
journal, February 2013


Ab initio electronic stopping power of protons in bulk materials
journal, January 2016


Electronic Stopping Power in LiF from First Principles
journal, December 2007


Role of Electronic Excitations in Ion Collisions with Carbon Nanostructures
journal, July 2007


Time-dependent density-functional calculation of the stopping power for protons and antiprotons in metals
journal, April 2007


Dynamical Effects in the Interaction of Ion Beams with Solids
journal, March 2008


Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage
journal, May 2012


Electronic Stopping Power in Gold: The Role of d Electrons and the H / He Anomaly
journal, May 2012


Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization
journal, January 2014


Electronic stopping power in a narrow band gap semiconductor from first principles
journal, March 2015


Accurate atomistic first-principles calculations of electronic stopping
journal, January 2015


Electronic band structure effects in the stopping of protons in copper
journal, October 2016


Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State
journal, January 2016


Electronic stopping power in liquid water for protons and α particles from first principles
journal, July 2016


Ab initio electronic stopping power and threshold effect of channeled slow light ions in HfO 2
journal, September 2017


Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power
journal, September 2017


High velocity proton collision with liquid lithium: a time dependent density functional theory study
journal, January 2017

  • Bi, Gang; Kang, Jun; Wang, Lin-Wang
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 13
  • DOI: 10.1039/C7CP00132K

SRIM – The stopping and range of ions in matter (2010)
journal, June 2010

  • 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 11-12
  • DOI: 10.1016/j.nimb.2010.02.091

Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys
journal, December 2016

  • Lu, Chenyang; Niu, Liangliang; Chen, Nanjun
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms13564

Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity
journal, February 2016

  • Jin, K.; Sales, B. C.; Stocks, G. M.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep20159

Influence of chemical disorder on energy dissipation and defect evolution in advanced alloys
journal, August 2016

  • Zhang, Yanwen; Jin, Ke; Xue, Haizhou
  • Journal of Materials Research, Vol. 31, Issue 16
  • DOI: 10.1557/jmr.2016.269

Radiation damage buildup and dislocation evolution in Ni and equiatomic multicomponent Ni-based alloys
journal, July 2017


Irradiation-induced swelling in commercial alloys
journal, November 1981


The role of nickel in radiation damage of ferritic alloys
journal, February 2015


Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy
journal, May 2017


Srim-2003
journal, June 2004

  • Ziegler, James F.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 219-220
  • DOI: 10.1016/j.nimb.2004.01.208

Inhomogeneous Electron Gas
journal, November 1964


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Architecture of Qbox: A scalable first-principles molecular dynamics code
journal, January 2008

  • Gygi, F.
  • IBM Journal of Research and Development, Vol. 52, Issue 1.2
  • DOI: 10.1147/rd.521.0137

Massively parallel first-principles simulation of electron dynamics in materials
journal, August 2017

  • Draeger, Erik W.; Andrade, Xavier; Gunnels, John A.
  • Journal of Parallel and Distributed Computing, Vol. 106
  • DOI: 10.1016/j.jpdc.2017.02.005

Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
journal, December 2012

  • Schleife, André; Draeger, Erik W.; Kanai, Yosuke
  • The Journal of Chemical Physics, Vol. 137, Issue 22
  • DOI: 10.1063/1.4758792

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980


Time-dependent density-functional theory for the stopping power of an interacting electron gas for slow ions
journal, March 2005


Time-Dependent Current-Density Functional Theory for the Friction of ions in an Interacting Electron gas
journal, September 2008

  • Nazarov, V. U.; Pitarke, J. M.; Takada, Y.
  • International Journal of Modern Physics B, Vol. 22, Issue 22
  • DOI: 10.1142/S0217979208048759

Efficacious Form for Model Pseudopotentials
journal, May 1982


Calculating electronic stopping power in materials from first principles
journal, July 2018


The IBM Blue Gene/Q Compute Chip
journal, March 2012

  • Haring, Ruud; Ohmacht, Martin; Fox, Thomas
  • IEEE Micro, Vol. 32, Issue 2
  • DOI: 10.1109/MM.2011.108

Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
journal, June 1999


Optimized pseudopotentials
journal, January 1990

  • Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
  • Physical Review B, Vol. 41, Issue 2
  • DOI: 10.1103/PhysRevB.41.1227

Transferable relativistic Dirac-Slater pseudopotentials
journal, July 2000

  • Grinberg, Ilya; Ramer, Nicholas J.; Rappe, Andrew M.
  • Physical Review B, Vol. 62, Issue 4
  • DOI: 10.1103/PhysRevB.62.2311