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

Eva Zarkadoula, German Samolyuk, William J. Weber

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

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. 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). Our results indicate that the 2T-MD leads to a smaller amount of damage, more isolated defects and smaller defect clusters.

Original languageEnglish
Pages (from-to)106-112
Number of pages7
JournalJournal of Alloys and Compounds
Volume700
DOIs
StatePublished - 2017

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-based alloys
  • Two-temperature model

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