skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Physical Review B
 [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)
+ Show Author Affiliations

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.

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC52-07NA27344; 2014ORNL1026
OSTI ID:
1548343
Alternate ID(s):
OSTI ID: 1511099
Report Number(s):
LLNL-JRNL-764609; PRBMDO; 954257
Journal Information:
Physical Review B, Vol. 99, Issue 17; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 7 works
Citation information provided by
Web of Science

References (37)

XXXVII. On the constitution of atoms and molecules journal September 1913
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
  • 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
Architecture of Qbox: A scalable first-principles molecular dynamics code journal January 2008
Accurate atomistic first-principles calculations of electronic stopping journal January 2015
I. On the constitution of atoms and molecules journal July 1913
Simulation of high-energy ion collisions with graphene fragments journal June 2012
Calculations of nuclear stopping, ranges, and straggling in the low-energy region journal March 1977
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
  • 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 https://doi.org/10.1016/j.nimb.2014.11.089
journal July 2015
Zur Quantentheorie der Molekeln journal January 1927
Molecular dynamics with electronic frictions journal December 1995
Density-Functional Theory for Time-Dependent Systems journal March 1984
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
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
Progress in understanding heavy-ion stopping journal September 2016
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys journal October 2015
Penetration of Protons, Alpha Particles, and Mesons journal December 1963
Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys journal October 2015
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
II. On the theory of the decrease of velocity of moving electrified particles on passing through matter journal January 1913
Stopping Cross Sections in Carbon for Low-Energy Atoms with journal September 1963
Paul Langevin’s 1908 paper “On the Theory of Brownian Motion” [“Sur la théorie du mouvement brownien,” C. R. Acad. Sci. (Paris) 146 , 530–533 (1908)] journal November 1997
Time-Dependent Density Functional Theory Molecular Dynamics Simulations of Liquid Water Radiolysis journal October 2008
Self-interaction effects on charge-transfer collisions journal April 2017
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

Similar Records

Role of electrons in collision cascades in solids. II. Molecular dynamics
Journal Article · Tue May 07 00:00:00 EDT 2019 · Physical Review B · OSTI ID:1548343
+1 more
Nonadiabatic quantum molecular dynamics with detailed balance
Journal Article · Mon Nov 12 00:00:00 EST 2018 · Physical Review B · OSTI ID:1548343
A possible hybrid dissipative trapped electron ion temperature gradient mode
Journal Article · Thu Aug 01 00:00:00 EDT 1996 · Physics of Plasmas · OSTI ID:1548343
+1 more

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY