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Title: Adequacy of damped dynamics to represent the electron-phonon interaction in solids

Abstract

Time-dependent density functional theory and Ehrenfest dynamics are used to calculate the electronic excitations produced by a moving Ni ion in a Ni crystal in the case of energetic MeV range (electronic stopping power regime), as well as thermal energy meV range (electron-phonon interaction regime). Results at high energy compare well to experimental databases of stopping power, and at low energy the electron-phonon interaction strength determined in this way is very similar to the linear response calculation and experimental measurements. This approach to electron-phonon interaction as an electronic stopping process provides the basis for a unified framework to perform classical molecular dynamics of ion-solid interaction with ab initio type nonadiabatic terms in a wide range of energies.

Authors:
 [1];  [2];  [1];  [3];  [3]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1377789
Alternate Identifier(s):
OSTI ID: 1223736; OSTI ID: 1265892
Report Number(s):
LLNL-JRNL-736162
Journal ID: ISSN 1098-0121; PRBMDO
Grant/Contract Number:  
AC52-07NA27344; AC05-00OR22725; AC52-06NA25396; 2014ORNL1026
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 14; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Citation Formats

Caro, A., Correa, A. A., Tamm, A., Samolyuk, G. D., and Stocks, G. M. Adequacy of damped dynamics to represent the electron-phonon interaction in solids. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.92.144309.
Caro, A., Correa, A. A., Tamm, A., Samolyuk, G. D., & Stocks, G. M. Adequacy of damped dynamics to represent the electron-phonon interaction in solids. United States. doi:10.1103/PhysRevB.92.144309.
Caro, A., Correa, A. A., Tamm, A., Samolyuk, G. D., and Stocks, G. M. Fri . "Adequacy of damped dynamics to represent the electron-phonon interaction in solids". United States. doi:10.1103/PhysRevB.92.144309. https://www.osti.gov/servlets/purl/1377789.
@article{osti_1377789,
title = {Adequacy of damped dynamics to represent the electron-phonon interaction in solids},
author = {Caro, A. and Correa, A. A. and Tamm, A. and Samolyuk, G. D. and Stocks, G. M.},
abstractNote = {Time-dependent density functional theory and Ehrenfest dynamics are used to calculate the electronic excitations produced by a moving Ni ion in a Ni crystal in the case of energetic MeV range (electronic stopping power regime), as well as thermal energy meV range (electron-phonon interaction regime). Results at high energy compare well to experimental databases of stopping power, and at low energy the electron-phonon interaction strength determined in this way is very similar to the linear response calculation and experimental measurements. This approach to electron-phonon interaction as an electronic stopping process provides the basis for a unified framework to perform classical molecular dynamics of ion-solid interaction with ab initio type nonadiabatic terms in a wide range of energies.},
doi = {10.1103/PhysRevB.92.144309},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 14,
volume = 92,
place = {United States},
year = {2015},
month = {10}
}

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Cited by: 7 works
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Works referenced in this record:

Complete Solution of the Korringa-Kohn-Rostoker Coherent-Potential-Approximation Equations: Cu-Ni Alloys
journal, July 1978


Thin Film Non-Noble Transition Metal Thermophysical Properties
journal, October 2005

  • Caffrey, Andrew P.; Hopkins, Patrick E.; Klopf, J. Michael
  • Microscale Thermophysical Engineering, Vol. 9, Issue 4
  • DOI: 10.1080/10893950500357970

Neutron scattering measurements of phonons in nickel at elevated temperatures
journal, March 2007


Time-resolved electron-temperature measurement in a highly excited gold target using femtosecond thermionic emission
journal, September 1994


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


Ultrafast Spin Dynamics in Ferromagnetic Nickel
journal, May 1996


Ab initio calculation of the superconducting transition temperature
journal, December 1979

  • Gl�tzel, D.; Rainer, D.; Schober, H. R.
  • Zeitschrift f�r Physik B Condensed Matter and Quanta, Vol. 35, Issue 4
  • DOI: 10.1007/BF01332692

Correlated electron-ion dynamics in metallic systems
journal, November 2008


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


Electron-phonon coupling and electron heat capacity of metals under conditions of strong electron-phonon nonequilibrium
journal, February 2008


Coulomb Explosion and Thermal Spikes
journal, April 2002


High-energy collision cascades in tungsten: Dislocation loops structure and clustering scaling laws
journal, August 2013


Electron-Phonon Interactions, d Resonances, and Superconductivity in Transition Metals
journal, March 1972


Zur Quantentheorie der Molekeln
journal, January 1927


Interpretation of the Si K α x-ray spectra accompanying the stopping of swift Ca ions in low-density SiO 2 aerogel
journal, July 2010


Theory of thermal relaxation of electrons in metals
journal, September 1987


The effect of electronic energy loss on the dynamics of thermal spikes in Cu
journal, March 1991

  • Prönnecke, S.; Caro, A.; Victoria, M.
  • Journal of Materials Research, Vol. 6, Issue 3
  • DOI: 10.1557/JMR.1991.0483

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

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


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


Electronic effects in high-energy radiation damage in iron
journal, February 2014


Electron-phonon coupling of the actinide metals
journal, October 1985


Electronic Damping of Atomic and Molecular Vibrations at Metal Surfaces
journal, April 1984


Current-driven atomic waterwheels
journal, February 2009

  • Dundas, Daniel; McEniry, Eunan J.; Todorov, Tchavdar N.
  • Nature Nanotechnology, Vol. 4, Issue 2
  • DOI: 10.1038/nnano.2008.411

The effect of electron–ion interactions on radiation damage simulations
journal, November 2007


Role of electron-phonon coupling in femtosecond laser damage of metals
conference, September 1998

  • Wellershoff, Sebastian S.; Gudde, Jens; Hohlfeld, Julius
  • High-Power Laser Ablation, SPIE Proceedings
  • DOI: 10.1117/12.321573

Electronic excitations and the compressibility of deuterium
journal, June 2002


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


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

Including the effects of electronic stopping and electron–ion interactions in radiation damage simulations
journal, December 2006


Influence of nuclear track potentials in insulators on the emission of target Auger electrons
journal, July 1992


Atoms embedded in an electron gas: Phase shifts and cross sections
journal, May 1983


Electronic Damping of Adsorbate Vibrations on Metal Surfaces
journal, August 1982


Damage creation via electronic excitations in metallic targets part II : A theoretical model
journal, March 1993


Incorporating non-adiabatic effects in embedded atom potentials for radiation damage cascade simulations
journal, March 2015


Ion Explosion Spike Mechanism for Formation of Charged‐Particle Tracks in Solids
journal, November 1965

  • Fleischer, R. L.; Price, P. B.; Walker, R. M.
  • Journal of Applied Physics, Vol. 36, Issue 11
  • DOI: 10.1063/1.1703059

On the calculation of the energy of a Bloch wave in a metal
journal, August 1947


A high-resistivity phase induced by swift heavy-ion irradiation of Bi: a probe for thermal spike damage?
journal, June 1993


Ion-electron interaction in molecular-dynamics cascades
journal, September 1989


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


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