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Two-temperature model in molecular dynamics simulations of cascades in Ni-based alloys

Journal Article · · Journal of Alloys and Compounds
 [1];  [1];  [2]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  2. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science & Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
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In high-energy irradiation events, energy from the fast moving ion is transferred to the system via nuclear and electronic energy loss mechanisms. The nuclear energy loss results in the creation of point defects and clusters, while the energy transferred to the electrons results in the creation of high electronic temperatures, which can affect the damage evolution. In this paper, we perform molecular dynamics simulations of 30 keV and 50 keV Ni ion cascades in nickel-based alloys without and with the electronic effects taken into account. We compare the results of classical molecular dynamics (MD) simulations, where the electronic effects are ignored, with results from simulations that include the electronic stopping only, as well as simulations where both the electronic stopping and the electron-phonon coupling are incorporated, as described by the two temperature model (2T-MD). Finally, our results indicate that the 2T-MD leads to a smaller amount of damage, more isolated defects and smaller defect clusters.
Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
Univ. of Tennessee, Knoxville, TN (United States)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1339401
Alternate ID(s):
OSTI ID: 1416759
OSTI ID: 1388480
OSTI ID: 1478383
Journal Information:
Journal of Alloys and Compounds, Journal Name: Journal of Alloys and Compounds Vol. 700; ISSN 0925-8388
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (8)

Shockwave generates < 100 > dislocation loops in bcc iron journal November 2018
Effects of electronic excitation in 150 keV Ni ion irradiation of metallic systems journal January 2018
Domain decomposition of the two-temperature model in dl_poly_ 4 journal September 2018
Approach to local thermodynamic equilibrium and the evolution to a glassy core following neutron/ion radiation impact journal August 2018
Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys journal December 2017
Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel journal August 2019
Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys text January 2017
Delayed damage accumulation by athermal suppression of defect production in concentrated solid solution alloys [Supplementary Data] preprint December 2017

Figures / Tables (8)

FIG. 1(p. 2)figure FIG. 1
FIG. 2(p. 3)figure FIG. 2
FIG. 3(p. 4)figure FIG. 3
FIG. 4(p. 4)figure FIG. 4
FIG. 5(p. 5)figure FIG. 5
TABLE I(p. 6)table TABLE I
FIG. 6(p. 7)figure FIG. 6
FIG. 7(p. 8)figure FIG. 7

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Related Subjects

36 MATERIALS SCIENCE
Cascades
Electronic effects
Molecular dynamics
Nickel-based alloys
Two-temperature model