Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel

Eva Zarkadoula; German Samolyuk; William J. Weber

doi:10.1016/j.commatsci.2019.02.039

Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel

Eva Zarkadoula, German Samolyuk, William J. Weber

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14 Scopus citations

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. 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. The latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.

Original language	English
Pages (from-to)	156-161
Number of pages	6
Journal	Computational Materials Science
Volume	162
DOIs	https://doi.org/10.1016/j.commatsci.2019.02.039
State	Published - May 2019

Funding

This work was supported by Energy Dissipation to Defect Evolution ( EDDE ), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences . The simulation used resources of the National Energy Research Scientific Computing Center, supported by the Office of Science, US Department of Energy , under Contract No. DEAC02-05CH11231 .

Keywords

Cascades
Electronic effects
Molecular dynamics
Nickel
Radiation damage
Two-temperature model

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10.1016/j.commatsci.2019.02.039

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title = "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. 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. The latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.",

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AU - Zarkadoula, Eva

AU - Samolyuk, German

AU - Weber, William J.

PY - 2019/5

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N2 - 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. 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. The latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.

AB - 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. 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. The latter takes place because of suppression of point defects recombination in faster cooling areas of initial damage.

KW - Cascades

KW - Electronic effects

KW - Molecular dynamics

KW - Nickel

KW - Radiation damage

KW - Two-temperature model

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JO - Computational Materials Science

JF - Computational Materials Science

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Effects of electron-phonon coupling and electronic thermal conductivity in high energy molecular dynamics simulations of irradiation cascades in nickel

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