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 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).
- Authors:
-
- nanoGUNE Cooperative Research Center (CIC), Donostia-San Sebastián (Spain)
- Univ. of Cambridge (United Kingdom); nanoGUNE Cooperative Research Center (CIC), Donostia-San Sebastián (Spain)
- 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)
- 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. https://doi.org/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. https://doi.org/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 = {Tue Sep 11 00:00:00 EDT 2018},
month = {Tue Sep 11 00:00:00 EDT 2018}
}
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Works referenced in this record:
Mechanism of Radiation Damage Reduction in Equiatomic Multicomponent Single Phase Alloys
journal, April 2016
- Granberg, F.; Nordlund, K.; Ullah, Mohammad W.
- Physical Review Letters, Vol. 116, Issue 13
Proton beam therapy
journal, September 2005
- Levin, W. P.; Kooy, H.; Loeffler, J. S.
- British Journal of Cancer, Vol. 93, Issue 8
Optical effects of ion implantation
journal, May 1987
- Townsend, P. D.
- Reports on Progress in Physics, Vol. 50, Issue 5
The Capture of Negative Mesotrons in Matter
journal, September 1947
- Fermi, E.; Teller, E.
- Physical Review, Vol. 72, Issue 5
Interaction of Charged Particles with a Degenerate Fermi-Dirac Electron Gas
journal, May 1959
- Ritchie, R. H.
- Physical Review, Vol. 114, Issue 3
Screening of a proton in an electron gas
journal, September 1976
- Almbladh, C. O.; von Barth, U.; Popovic, Z. D.
- Physical Review B, Vol. 14, Issue 6
Density functional calculation of stopping power of an electron gas for slow ions
journal, March 1981
- Echenique, P. M.; Nieminen, R. M.; Ritchie, R. H.
- Solid State Communications, Vol. 37, Issue 10
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
Electronic stopping power of aluminum crystal
journal, October 1998
- Campillo, I.; Pitarke, J. M.; Eguiluz, A. G.
- Physical Review B, Vol. 58, Issue 16
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
Unexpected Behavior of the Stopping of Slow Ions in Ionic Crystals
journal, March 2000
- Juaristi, J. I.; Auth, C.; Winter, H.
- Physical Review Letters, Vol. 84, Issue 10
Charge-state-dependent collisional energy-loss straggling of swift ions in a degenerate electron gas
journal, December 2009
- Nagy, I.; Aldazabal, I.
- Physical Review A, Vol. 80, Issue 6
Energy loss of slow ions in a nonuniform electron gas
journal, June 2003
- Winter, H.; Juaristi, J. I.; Nagy, I.
- Physical Review B, Vol. 67, Issue 24
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
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
Electronic Stopping of Slow Protons in Transition and Rare Earth Metals: Breakdown of the Free Electron Gas Concept
journal, March 2017
- Roth, D.; Bruckner, B.; Moro, M. V.
- Physical Review Letters, Vol. 118, Issue 10
Electronic Stopping of Slow Protons in Oxides: Scaling Properties
journal, October 2017
- Roth, D.; Bruckner, B.; Undeutsch, G.
- Physical Review Letters, Vol. 119, Issue 16
Electronic damping of atomic dynamics in irradiation damage of metals
journal, September 2007
- Mason, D. R.; le Page, J.; Race, C. P.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 43
The treatment of electronic excitations in atomistic models of radiation damage in metals
journal, October 2010
- Race, C. P.; Mason, D. R.; Finnis, M. W.
- Reports on Progress in Physics, Vol. 73, Issue 11
Quantum–classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals
journal, February 2013
- Race, C. P.; Mason, D. R.; Foo, M. H. F.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 12
Ab initio electronic stopping power of protons in bulk materials
journal, January 2016
- Shukri, Abdullah Atef; Bruneval, Fabien; Reining, Lucia
- Physical Review B, Vol. 93, Issue 3
Electronic Stopping Power in LiF from First Principles
journal, December 2007
- Pruneda, J. M.; Sánchez-Portal, D.; Arnau, A.
- Physical Review Letters, Vol. 99, Issue 23
Role of Electronic Excitations in Ion Collisions with Carbon Nanostructures
journal, July 2007
- Krasheninnikov, Arkady V.; Miyamoto, Yoshiyuki; Tománek, David
- Physical Review Letters, Vol. 99, Issue 1
Time-dependent density-functional calculation of the stopping power for protons and antiprotons in metals
journal, April 2007
- Quijada, M.; Borisov, A. G.; Nagy, I.
- Physical Review A, Vol. 75, Issue 4
Dynamical Effects in the Interaction of Ion Beams with Solids
journal, March 2008
- Hatcher, Ryan; Beck, Matthew; Tackett, Alan
- Physical Review Letters, Vol. 100, Issue 10
Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage
journal, May 2012
- Correa, Alfredo A.; Kohanoff, Jorge; Artacho, Emilio
- Physical Review Letters, Vol. 108, Issue 21
Electronic stopping power from first-principles calculations with account for core electron excitations and projectile ionization
journal, January 2014
- Ojanperä, Ari; Krasheninnikov, Arkady V.; Puska, Martti
- Physical Review B, Vol. 89, Issue 3
Electronic stopping power in a narrow band gap semiconductor from first principles
journal, March 2015
- Ullah, Rafi; Corsetti, Fabiano; Sánchez-Portal, Daniel
- Physical Review B, Vol. 91, Issue 12
Accurate atomistic first-principles calculations of electronic stopping
journal, January 2015
- Schleife, André; Kanai, Yosuke; Correa, Alfredo A.
- Physical Review B, Vol. 91, Issue 1
Electronic band structure effects in the stopping of protons in copper
journal, October 2016
- Quashie, Edwin E.; Saha, Bidhan C.; Correa, Alfredo A.
- Physical Review B, Vol. 94, Issue 15
Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State
journal, January 2016
- Lim, A.; Foulkes, W. M. C.; Horsfield, A. P.
- Physical Review Letters, Vol. 116, Issue 4
Ab initio electronic stopping power and threshold effect of channeled slow light ions in
journal, September 2017
- Li, Chang-Kai; Wang, Feng; Liao, Bin
- Physical Review B, Vol. 96, Issue 9
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
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
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
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
Radiation damage buildup and dislocation evolution in Ni and equiatomic multicomponent Ni-based alloys
journal, July 2017
- Levo, E.; Granberg, F.; Fridlund, C.
- Journal of Nuclear Materials, Vol. 490
Irradiation-induced swelling in commercial alloys
journal, November 1981
- Bates, J. F.; Powell, R. W.
- Journal of Nuclear Materials, Vol. 102, Issue 1-2
The role of nickel in radiation damage of ferritic alloys
journal, February 2015
- Osetsky, Y.; Anento, N.; Serra, A.
- Acta Materialia, Vol. 84
Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy
journal, May 2017
- Zhang, F. X.; Zhao, Shijun; Jin, Ke
- Physical Review Letters, Vol. 118, Issue 20
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
Density-Functional Theory for Time-Dependent Systems
journal, March 1984
- Runge, Erich; Gross, E. K. U.
- Physical Review Letters, Vol. 52, Issue 12
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
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
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
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
Ground State of the Electron Gas by a Stochastic Method
journal, August 1980
- Ceperley, D. M.; Alder, B. J.
- Physical Review Letters, Vol. 45, Issue 7, p. 566-569
Time-dependent density-functional theory for the stopping power of an interacting electron gas for slow ions
journal, March 2005
- Nazarov, V. U.; Pitarke, J. M.; Kim, C. S.
- Physical Review B, Vol. 71, Issue 12
Including nonlocality in the exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
journal, November 2007
- Nazarov, V. U.; Pitarke, J. M.; Takada, Y.
- Physical Review B, Vol. 76, Issue 20
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
Efficacious Form for Model Pseudopotentials
journal, May 1982
- Kleinman, Leonard; Bylander, D. M.
- Physical Review Letters, Vol. 48, Issue 20
Calculating electronic stopping power in materials from first principles
journal, July 2018
- Correa, Alfredo A.
- Computational Materials Science, Vol. 150
The IBM Blue Gene/Q Compute Chip
journal, March 2012
- Haring, Ruud; Ohmacht, Martin; Fox, Thomas
- IEEE Micro, Vol. 32, Issue 2
Optimized pseudopotentials
journal, January 1990
- Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
- Physical Review B, Vol. 41, Issue 2
Transferable relativistic Dirac-Slater pseudopotentials
journal, July 2000
- Grinberg, Ilya; Ramer, Nicholas J.; Rappe, Andrew M.
- Physical Review B, Vol. 62, Issue 4
Electronic stopping power in a narrow band gap semiconductor from first principles
text, January 2015
- Ullah, R.; Corsetti, F.; Sánchez-Portal, D.
- Apollo - University of Cambridge Repository
Nonadiabatic forces in ion-solid interactions: the initial stages of radiation damage
text, January 2012
- Correa, Aa; Kohanoff, J.; Artacho, Emilio
- Apollo - University of Cambridge Repository
Proton Beam Therapy
journal, January 2018
- Lester, Jason
- European Oncology & Haematology, Vol. 14, Issue 2
Accurate atomistic first-principles calculations of electronic stopping
text, January 2015
- André, Schleife,; Yosuke, Kanai,; Alfredo, Correa,
- The University of North Carolina at Chapel Hill University Libraries
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
text, January 2012
- Erik, Draeger,; André, Schleife,; Yosuke, Kanai,
- The University of North Carolina at Chapel Hill University Libraries
Proton beam therapy
journal, January 2021
- Popovic-Vukovic, Marija; Bokun, Jelena; Stanic, Dragana
- Srpski arhiv za celokupno lekarstvo, Issue 00
Including nonlocality in exchange-correlation kernel from time-dependent current density functional theory: Application to the stopping power of electron liquids
text, January 2007
- Nazarov, V. U.; Pitarke, J. M.; Takada, Y.
- arXiv
Dynamic screening and energy loss of antiprotons colliding with excited Al clusters
text, January 2013
- Koval, Natalia E.; Sánchez-Portal, Daniel; Borisov, Andrey G.
- arXiv
Electronic stopping power in a narrow band gap semiconductor from first principles
text, January 2014
- Ullah, Rafi; Corsetti, Fabiano; Sánchez-Portal, Daniel
- arXiv
Electronic Stopping of Slow Protons in Oxides: Scaling Properties
text, January 2017
- Roth, D.; Bruckner, B.; Undeutsch, G.
- arXiv
Time-Dependent Density-Functional Theory for the Stopping Power of an Interacting Electron Gas for Slow Ions
text, January 2005
- Nazarov, V. U.; Pitarke, J. M.; Kim, C. S.
- arXiv
Electronic stopping power of aluminum crystal
text, January 1998
- Campillo, I.; Pitarke, J. M.; Eguiluz, A. G.
- arXiv
Transferable relativistic Dirac-Slater pseudopotentials
text, January 1999
- Grinberg, Ilya; Ramer, Nicholas J.; Rappe, Andrew M.
- arXiv
Works referencing / citing this record:
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
Dissociation path competition of radiolysis ionization-induced molecule damage under electron beam illumination
journal, January 2019
- Cai, Zenghua; Chen, Shiyou; Wang, Lin-Wang
- Chemical Science, Vol. 10, Issue 46
Propagation of maximally localized Wannier functions in real-time TDDFT
journal, May 2019
- Yost, Dillon C.; Yao, Yi; Kanai, Yosuke
- The Journal of Chemical Physics, Vol. 150, Issue 19
Electronic stopping power for slow ions in the low-hardness semimetal HgTe using first-principles calculations
journal, December 2019
- Fu, Yan-Long; Zhang, Zhao-Jun; Li, Chang-kai
- Journal of Physics: Condensed Matter, Vol. 32, Issue 10
Nonlinear stopping effects of slow ions in a no-free-electron system: Titanium nitride
journal, September 2019
- Matias, F.; Grande, P. L.; Vos, M.
- Physical Review A, Vol. 100, Issue 3
Quantitative electronic stopping power from localized basis set
journal, January 2020
- Maliyov, Ivan; Crocombette, Jean-Paul; Bruneval, Fabien
- Physical Review B, Vol. 101, Issue 3
Propagation of maximally localized Wannier functions in real-time TDDFT
text, January 2019
- Yost, Dillon C.; Yao, Yi; Kanai, Yosuke
- arXiv
Anisotropy of electronic stopping power in graphite
text, January 2019
- Halliday, Jessica; Artacho, Emilio
- arXiv