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Title: Role of electrons in collision cascades in solids. I. Dissipative model

Abstract

In this article, we present a detailed model for the nonadiabatic coupling between ions and electrons in energetic ion-solid interactions over a wide range of energies in concentrated solid-solution fcc alloys of the 3d transition metals Ni, Co, Fe, and Cr. The model is based on general statistical mechanical principles and results in a stochastic modification of the classical nuclei motion which is parameterized by the first-principles calculation of a dissipation function produced by explicit time-dependent electronic evolution. This model provides a full picture of an entire collision process, from the ballistic to the thermal phases of a cascade, giving a detailed description of the energy exchange between ions and electrons till their final thermalization, removing in this way some ad hoc assumptions used in the state-of-the-art atomistic two-temperature models. Here, this work is separated in two papers; in the present Part I, we report on the ab initio methodology used to translate stopping power and electron-phonon interaction into a parameterized dissipation function; Part II, to be published, addresses the nonadiabatic ion dynamics using our modified Langevin dynamics [Tamm et al. Phys. Rev. Lett. 120, 185501 (2018)] applying the dissipation functions developed here to specific collision cascade events.

Authors:
 [1];  [2];  [2];  [3]
  1. Virginia Polytechnic Inst., Falls Church, VA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  3. George Washington Univ., Ashburn, VA (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)
OSTI Identifier:
1548343
Alternate Identifier(s):
OSTI ID: 1511099
Report Number(s):
LLNL-JRNL-764609
Journal ID: ISSN 2469-9950; PRBMDO; 954257
Grant/Contract Number:  
AC52-07NA27344; 2014ORNL1026
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 17; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Caro, M., Tamm, A., Correa, A. A., and Caro, A. Role of electrons in collision cascades in solids. I. Dissipative model. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.174301.
Caro, M., Tamm, A., Correa, A. A., & Caro, A. Role of electrons in collision cascades in solids. I. Dissipative model. United States. doi:10.1103/PhysRevB.99.174301.
Caro, M., Tamm, A., Correa, A. A., and Caro, A. Tue . "Role of electrons in collision cascades in solids. I. Dissipative model". United States. doi:10.1103/PhysRevB.99.174301.
@article{osti_1548343,
title = {Role of electrons in collision cascades in solids. I. Dissipative model},
author = {Caro, M. and Tamm, A. and Correa, A. A. and Caro, A.},
abstractNote = {In this article, we present a detailed model for the nonadiabatic coupling between ions and electrons in energetic ion-solid interactions over a wide range of energies in concentrated solid-solution fcc alloys of the 3d transition metals Ni, Co, Fe, and Cr. The model is based on general statistical mechanical principles and results in a stochastic modification of the classical nuclei motion which is parameterized by the first-principles calculation of a dissipation function produced by explicit time-dependent electronic evolution. This model provides a full picture of an entire collision process, from the ballistic to the thermal phases of a cascade, giving a detailed description of the energy exchange between ions and electrons till their final thermalization, removing in this way some ad hoc assumptions used in the state-of-the-art atomistic two-temperature models. Here, this work is separated in two papers; in the present Part I, we report on the ab initio methodology used to translate stopping power and electron-phonon interaction into a parameterized dissipation function; Part II, to be published, addresses the nonadiabatic ion dynamics using our modified Langevin dynamics [Tamm et al. Phys. Rev. Lett. 120, 185501 (2018)] applying the dissipation functions developed here to specific collision cascade events.},
doi = {10.1103/PhysRevB.99.174301},
journal = {Physical Review B},
number = 17,
volume = 99,
place = {United States},
year = {2019},
month = {5}
}

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Works referenced in this record:

XXXVII. On the constitution of atoms and molecules
journal, September 1913

  • Bohr, N.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 26, Issue 153
  • DOI: 10.1080/14786441308634993

Energy Dissipation by Ions in the kev Region
journal, October 1961


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


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


Electronic effects in radiation damage simulations
journal, September 2009

  • 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
  • DOI: 10.1016/j.nimb.2009.06.047

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

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


I. On the constitution of atoms and molecules
journal, July 1913

  • Bohr, N.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 26, Issue 151
  • DOI: 10.1080/14786441308634955

Simulation of high-energy ion collisions with graphene fragments
journal, June 2012


Electronic stopping power of protons and alpha particles in nickel
journal, December 2018


Calculations of nuclear stopping, ranges, and straggling in the low-energy region
journal, March 1977


Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces
journal, May 2016


Adequacy of damped dynamics to represent the electron-phonon interaction in solids
journal, October 2015


Dynamic screening of an ion in a degenerate electron gas within the second-order Born approximation
journal, July 2015

  • Nersisyan, Hrachya B.; Fernández-Varea, José M.; Arista, Néstor R.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 354
  • DOI: 10.1016/j.nimb.2014.11.089

Zur Quantentheorie der Molekeln
journal, January 1927


Molecular dynamics with electronic frictions
journal, December 1995

  • Head‐Gordon, Martin; Tully, John C.
  • The Journal of Chemical Physics, Vol. 103, Issue 23
  • DOI: 10.1063/1.469915

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


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


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


Six decades of atomic collisions in solids
journal, September 2017

  • Sigmund, Peter
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 406
  • DOI: 10.1016/j.nimb.2016.12.004

Stopping power beyond the adiabatic approximation
journal, June 2017


LX. On the decrease of velocity of swiftly moving electrified particles in passing through matter
journal, October 1915

  • Bohr, N.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 30, Issue 178
  • DOI: 10.1080/14786441008635432

Progress in understanding heavy-ion stopping
journal, September 2016

  • Sigmund, P.; Schinner, A.
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 382
  • DOI: 10.1016/j.nimb.2015.12.041

Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys
journal, October 2015

  • Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9736

Penetration of Protons, Alpha Particles, and Mesons
journal, December 1963


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


Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys
journal, October 2015


Electronic excitation in an Ar 7 + ion traversing a graphene sheet: Molecular dynamics simulations
journal, April 2008


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


Vanishing Electronic Energy Loss of Very Slow Light Ions in Insulators with Large Band Gaps
journal, September 2009


On the local density dependence of electronic stopping of ions in solids
journal, August 2018


Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems
journal, January 2018

  • Zarkadoula, Eva; Samolyuk, German; Weber, William J.
  • AIP Advances, Vol. 8, Issue 1
  • DOI: 10.1063/1.5016536

II. On the theory of the decrease of velocity of moving electrified particles on passing through matter
journal, January 1913

  • Bohr, N.
  • The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, Vol. 25, Issue 145
  • DOI: 10.1080/14786440108634305

Stopping Cross Sections in Carbon for Low-Energy Atoms with
journal, September 1963

  • Ormrod, J. H.; Duckworth, H. E.
  • Canadian Journal of Physics, Vol. 41, Issue 9
  • DOI: 10.1139/p63-142

Core Electrons in the Electronic Stopping of Heavy Ions
journal, September 2018


Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik
journal, July 1927


Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis
journal, October 2008

  • Tavernelli, Ivano; Gaigeot, Marie-Pierre; Vuilleumier, Rodolphe
  • ChemPhysChem, Vol. 9, Issue 14
  • DOI: 10.1002/cphc.200800177

Self-interaction effects on charge-transfer collisions
journal, April 2017


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


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


Langevin Dynamics with Spatial Correlations as a Model for Electron-Phonon Coupling
journal, May 2018


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