Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel
Abstract
The two-temperature model has been applied to investigate the effects of the electronic subsystem on 150 keV Ni ion cascades in nickel using molecular dynamics simulation. In this study, we explore the effects of the magnitude of the electron-phonon coupling and the electronic thermal conductivity on defect production and cluster formation. It has been found that stronger electron-phonon coupling allows larger and more rapid energy feedback to the atomic subsystem, leading to reduction of number of point defects and suppression of the formation of larger defect clusters. It was observed that larger electronic thermal conductivity results in slightly increased number of point defects and larger size vacancy clusters. Lastly, the latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.
- Authors:
-
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1502541
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 162; Journal Issue: C; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; Molecular dynamics; Two-temperature model; Electronic effects; Cascades; Nickel; Radiation damage
Citation Formats
Zarkadoula, Eva, Samolyuk, German, and Weber, William J. Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel. United States: N. p., 2019.
Web. doi:10.1016/j.commatsci.2019.02.039.
Zarkadoula, Eva, Samolyuk, German, & Weber, William J. Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel. United States. https://doi.org/10.1016/j.commatsci.2019.02.039
Zarkadoula, Eva, Samolyuk, German, and Weber, William J. Wed .
"Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel". United States. https://doi.org/10.1016/j.commatsci.2019.02.039. https://www.osti.gov/servlets/purl/1502541.
@article{osti_1502541,
title = {Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel},
author = {Zarkadoula, Eva and Samolyuk, German and Weber, William J.},
abstractNote = {The two-temperature model has been applied to investigate the effects of the electronic subsystem on 150 keV Ni ion cascades in nickel using molecular dynamics simulation. In this study, we explore the effects of the magnitude of the electron-phonon coupling and the electronic thermal conductivity on defect production and cluster formation. It has been found that stronger electron-phonon coupling allows larger and more rapid energy feedback to the atomic subsystem, leading to reduction of number of point defects and suppression of the formation of larger defect clusters. It was observed that larger electronic thermal conductivity results in slightly increased number of point defects and larger size vacancy clusters. Lastly, the latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.},
doi = {10.1016/j.commatsci.2019.02.039},
journal = {Computational Materials Science},
number = C,
volume = 162,
place = {United States},
year = {Wed Mar 06 00:00:00 EST 2019},
month = {Wed Mar 06 00:00:00 EST 2019}
}
Web of Science
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Works referencing / citing this record:
Effects of electron–phonon coupling on damage accumulation in molecular dynamics simulations of irradiated nickel
journal, August 2019
- Zarkadoula, Eva; Samolyuk, German; Weber, William J.
- Materials Research Letters, Vol. 7, Issue 12