Effects of two-temperature model on cascade evolution in Ni and NiFe

Eva Zarkadoula; German Samolyuk; Haizhou Xue; Hongbin Bei; William J. Weber

doi:10.1016/j.scriptamat.2016.06.028

Effects of two-temperature model on cascade evolution in Ni and NiFe

Eva Zarkadoula, German Samolyuk, Haizhou Xue, Hongbin Bei, William J. Weber

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53 Scopus citations

Abstract

We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher energy cascades and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.

Original language	English
Pages (from-to)	6-10
Number of pages	5
Journal	Scripta Materialia
Volume	124
DOIs	https://doi.org/10.1016/j.scriptamat.2016.06.028
State	Published - Nov 1 2016

Funding

This work was supported by Energy Dissipation to Defect Evolution (EDDE), an Energy Frontier Research Center funded by the United States Department of Energy, Office of Science, Basic Energy Sciences . We appreciate the scientific discussions and interpretation of the experimental results with Yanwen Zhang at ORNL. We thank Ke Jin, ORNL, for polishing the sample surface suitable for the ion channeling measurements. 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.

Funders	Funder number
US Department of Energy
United States Department of Energy
Office of Science
Basic Energy Sciences

Keywords

Cascades
Electronic effects
Molecular dynamics
Nickel and nickel alloys
Two-temperature model

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title = "Effects of two-temperature model on cascade evolution in Ni and NiFe",

abstract = "We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher energy cascades and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.",

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AU - Zarkadoula, Eva

AU - Samolyuk, German

AU - Xue, Haizhou

AU - Bei, Hongbin

AU - Weber, William J.

PY - 2016/11/1

Y1 - 2016/11/1

N2 - We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher energy cascades and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.

AB - We perform molecular dynamics simulations of Ni ion cascades in Ni and equiatomic NiFe under the following conditions: (a) classical molecular dynamics (MD) simulations without consideration of electronic energy loss, (b) classical MD simulations with the electronic stopping included, and (c) using the coupled two-temperature MD (2T-MD) model that incorporates both the electronic stopping and the electron-phonon interactions. Our results indicate that the electronic effects are more profound in the higher energy cascades and that the 2T-MD model results in a smaller amount of surviving damage and smaller defect clusters, while less damage is produced in NiFe than in Ni.

KW - Cascades

KW - Electronic effects

KW - Molecular dynamics

KW - Nickel and nickel alloys

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Effects of two-temperature model on cascade evolution in Ni and NiFe

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