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

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 (Ni 50Fe 50, Ni 50Co 50) 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 Ni 50Co 50 the damage consists of a dislocation loop structure (d = 2 nm) and isolated point defects, while in Ni 50Fe 50, a defect cluster (d = 4 nm) along the ion path is, in addition, formed. The simulation results are supportedmore » by atomic-level structural and defect characterizations in bismuth-irradiated Ni and Ni 50Fe 50. 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.« less
Authors:
 [1] ;  [2] ; ORCiD logo [2] ; ORCiD logo [3] ; ORCiD logo [4] ; ORCiD logo [2] ;  [5] ;  [5] ; ORCiD logo [2]
  1. 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
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science and Technology Division
  3. Univ. of Helsinki (Finland). Dept. of Physics
  4. 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
  5. Chinese Academy of Sciences (CAS), Lanzhou (China). Inst. of Modern Physics
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 151; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; nickel alloys; lattice; defects; scanning/transmission electron microscopy (STEM); molecular dynamics
OSTI Identifier:
1435200

Leino, Aleksi A., Samolyuk, German D., Sachan, Ritesh, Granberg, Fredric, Weber, William J., Bei, Hongbin, Liu, Jie, Zhai, Pengfei, and Zhang, Yanwen. GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments. United States: N. p., Web. doi:10.1016/j.actamat.2018.03.058.
Leino, Aleksi A., Samolyuk, German D., Sachan, Ritesh, Granberg, Fredric, Weber, William J., Bei, Hongbin, Liu, Jie, Zhai, Pengfei, & Zhang, Yanwen. GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments. United States. doi:10.1016/j.actamat.2018.03.058.
Leino, Aleksi A., Samolyuk, German D., Sachan, Ritesh, Granberg, Fredric, Weber, William J., Bei, Hongbin, Liu, Jie, Zhai, Pengfei, and Zhang, Yanwen. 2018. "GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments". United States. doi:10.1016/j.actamat.2018.03.058.
@article{osti_1435200,
title = {GeV ion irradiation of NiFe and NiCo: Insights from MD simulations and experiments},
author = {Leino, Aleksi A. and Samolyuk, German D. and Sachan, Ritesh and Granberg, Fredric and Weber, William J. and Bei, Hongbin and Liu, Jie and Zhai, Pengfei and Zhang, Yanwen},
abstractNote = {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.},
doi = {10.1016/j.actamat.2018.03.058},
journal = {Acta Materialia},
number = ,
volume = 151,
place = {United States},
year = {2018},
month = {3}
}