GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments

Leino, Aleksi A.; Samolyuk, German D.; Sachan, Ritesh; Granberg, Fredric; Weber, William J.; Bei, Hongbin; Liu, Jie; Zhai, Pengfei; Zhang, Yanwen

doi:10.1016/j.actamat.2018.03.058

Title: GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments

Journal Article · Sat Mar 31 00:00:00 EDT 2018 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2018.03.058· OSTI ID:1435200

Leino, Aleksi A. ^[1]; Samolyuk, German D. ^[2];

^[2];

^[3];

^[4];

^[2]; Liu, Jie ^[5]; Zhai, Pengfei ^[5];

^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Univ. of Eastern Finland, Kuopio (Finland). Dept. of Applied Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
Univ. of Helsinki (Finland). Dept. of Physics
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
Chinese Academy of Sciences (CAS), Lanzhou (China). Inst. of Modern Physics

Concentrated solid solution alloys have attracted rapidly increasing attention due to their potential for designing materials with high tolerance to radiation damage. To tackle the effects of chemical complexity in defect dynamics and radiation response, we present in this paper a computational study on swift heavy ion induced effects in Ni and equiatomic Ni -based alloys (Ni₅₀Fe₅₀, Ni₅₀Co₅₀) using two-temperature molecular dynamics simulations (2T-MD). The electronic heat conductivity in the two-temperature equations is parameterized from the results of first principles electronic structure calculations. A bismuth ion (1.542 GeV) is selected and single impact simulations performed in each target. We study the heat flow in the electronic subsystem and show that alloying Ni with Co or Fe reduces the heat dissipation from the impact by the electronic subsystem. Simulation results suggest no melting or residual damage in pure Ni while a cylindrical region melts along the ion propagation path in the alloys. In Ni₅₀Co₅₀ the damage consists of a dislocation loop structure (d = 2 nm) and isolated point defects, while in Ni₅₀Fe₅₀, a defect cluster (d = 4 nm) along the ion path is, in addition, formed. The simulation results are supported by atomic-level structural and defect characterizations in bismuth-irradiated Ni and Ni₅₀Fe₅₀. Finally, the significance of the 2T-MD model is demonstrated by comparing the results to those obtained with an instantaneous energy deposition model without consideration of e-ph interactions in pure Ni and by showing that it leads to a different qualitative behavior.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1435200

Journal Information:: Acta Materialia, Vol. 151; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 22 works

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Title: GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments

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