Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

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

Journal Article · · Journal of Nuclear Materials
 [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
+ Show Author Affiliations

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.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
Grant/Contract Number:
AC52-07NA27344; 2014ORNL1026
OSTI ID:
1512617
Alternate ID(s):
OSTI ID: 1532557
Report Number(s):
LLNL-JRNL-771401; 962525
Journal Information:
Journal of Nuclear Materials, Vol. 507; ISSN 0022-3115
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 13 works
Citation information provided by
Web of Science

References (31)

II. On the theory of the decrease of velocity of moving electrified particles on passing through matter journal January 1913
XXXVII. On the constitution of atoms and molecules journal September 1913
Emission of Charged Particles from Crystals journal June 1971
Inelastic scattering of slow ions in channeling journal June 1974
Atoms embedded in an electron gas: Phase shifts and cross sections journal May 1983
Electronic band structure effects in the stopping of protons in copper journal October 2016
Electronic Stopping Power in Gold: The Role of d Electrons and the H / He Anomaly journal May 2012
Density functional calculation of stopping power of an electron gas for slow ions journal March 1981
Electron promotion and electronic friction in atomic collision cascades journal February 2007
SRIM – The stopping and range of ions in matter (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 https://doi.org/10.1016/j.nimb.2010.02.091
journal June 2010
Uncertainty estimates for theoretical atomic and molecular data journal August 2016
Electronic stopping power calculation method for molecular dynamics simulations using local Firsov and free electron-gas models journal September 2006
Ion-electron interaction in molecular-dynamics cascades journal September 1989
The effect of electronic energy loss on the dynamics of thermal spikes in Cu journal March 1991
Correlated electron-ion dynamics in metallic systems journal November 2008
The treatment of electronic excitations in atomistic models of radiation damage in metals journal October 2010
Incorporating non-adiabatic effects in embedded atom potentials for radiation damage cascade simulations journal March 2015
Electronic Stopping Power in LiF from First Principles journal December 2007
Nonadiabatic Forces in Ion-Solid Interactions: The Initial Stages of Radiation Damage journal May 2012
Effects of two-temperature model on cascade evolution in Ni and NiFe journal November 2016
Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys journal April 2017
Effects of electronic excitation on cascade dynamics in nickel–iron and nickel–palladium systems journal September 2017
Effects of the electron-phonon coupling activation in collision cascades journal July 2017
Adequacy of damped dynamics to represent the electron-phonon interaction in solids journal October 2015
Stopping power beyond the adiabatic approximation journal June 2017
Zur Quantentheorie der Molekeln journal January 1927
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations journal December 2012
Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal June 1984
Electronic effects in radiation damage simulations
  • Duffy, D. M.; Khakshouri, S.; Rutherford, A. M.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 267, Issue 18 https://doi.org/10.1016/j.nimb.2009.06.047
journal September 2009
Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces journal May 2016
Current-driven atomic waterwheels journal February 2009

Cited By (2)

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

Figures / Tables (8)

FIG. 1(p. 5)figure FIG. 1
FIG. 2(p. 6)figure FIG. 2
FIG. 3(p. 7)figure FIG. 3
FIG. 4(p. 8)figure FIG. 4
FIG. 5(p. 9)figure FIG. 5
FIG. 6(p. 10)figure FIG. 6
FIG. 7(p. 11)figure FIG. 7
FIG. 8(p. 12)figure FIG. 8

Similar Records

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
time dependent density functional theory
binary collisions
electronic stopping power
nickel