Effects of crystallographic structure and Cr on the rate of void nucleation in BCC Fe: An atomistic simulation study |
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Authors: | Byeong-Joo Lee Jae-Hyeok Shim Junhyun Kwon |
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Affiliation: | (1) Dept. of Materials Science and Engineering, Pohang University of Science and Technology, San 31, Hyoja-dong, Nam-gu, Pohang-si, 790-784 Gyeongbuk, Korea;(2) Nano-Materials Research Center, Korea Institute of Science and Technology, 39-1, Hawolgok 2-dong, Seongbuk-gu, 136-791 Seoul, Korea;(3) Nuclear Materials Technology R&D Team, Korea Atomic Energy Research Institute, 150, Deokjin-dong, Yuseong-gu, 305-353 Daejeon, Korea |
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Abstract: | Atomistic Monte Carlo simulations based on modified embedded-atom method (MEAM) interatomic potentials have been carried out
to clarify the differences in swelling rates between bcc and fcc Fe and between pure bcc Fe and bcc Fe−Cr alloys. Assuming
that the transient regimes prior to the onset of steady-state swelling correspond to the void nucleation stage, the effect
of crystallographic structure (bcc vs. fcc) or Cr alloying on the void nucleation rate under a given amount of supersaturated
vacancies was examined. It was found that the void nucleation rate is much higher in fcc Fe than in bcc Fe. Randomly distributed
Cr atoms slightly increase the void nucleation rate in bcc Fe, but microstructural evolutions such as the precipitation of
Cr-rich phase have more decisive effects, serving as a vacancy sink. The reasons for the individual results are rationalized
in terms of the binding energy of vacancy clusters and the size difference between Fe and Cr atoms. |
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Keywords: | Monte Carlo simulation modified embedded-atom method nucleation of void iron iron-chromium alloys |
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