Nuclear Engineering and Technology

  • 제56권4호
  • /
  • Pages.1480-1489
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  • 2024
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  • 1738-5733(pISSN)
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  • 2234-358X(eISSN)
한국원자력학회 (Korean Nuclear Society)
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Molecular dynamics simulation of primary irradiation damage in Ti-6Al-4V alloys

  • Tengwu He (Department of Engineering Mechanics, Key Laboratory of Hydrodynamics, Shanghai Jiao Tong University) ;
  • Xipeng Li (Department of Engineering Mechanics, Key Laboratory of Hydrodynamics, Shanghai Jiao Tong University) ;
  • Yuming Qi (Department of Engineering Mechanics, Key Laboratory of Hydrodynamics, Shanghai Jiao Tong University) ;
  • Min Zhao (Collaborative Innovation Center for Advanced Ship and Deep-Sea Exploration (CISSE)) ;
  • Miaolin Feng (Department of Engineering Mechanics, Key Laboratory of Hydrodynamics, Shanghai Jiao Tong University)
  • 투고 : 2023.05.22
  • 심사 : 2023.12.01
  • 발행 : 2024.04.25
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초록

Displacement cascade behaviors of Ti-6Al-4V alloys are investigated using molecular dynamics (MD) simulation. The embedded atom method (EAM) potential including Ti, Al and V elements is modified by adding Ziegler-Biersack-Littmark (ZBL) potential to describe the short-range interaction among different atoms. The time evolution of displacement cascades at the atomic scale is quantitatively evaluated with the energy of primary knock-on atom (PKA) ranging from 0.5 keV to 15 keV, and that for pure Ti is also computed as a comparison. The effects of temperature and incident direction of PKA are studied in detail. The results show that the temperature reduces the number of surviving Frenkel pairs (FPs), and the incident direction of PKA shows little correlation with them. Furthermore, the increasing temperature promotes the point defects to form clusters but reduces the number of defects due to the accelerated recombination of vacancies and interstitial atoms at relatively high temperature. The cluster fractions of interstitials and vacancies both increase with the PKA energy, whereas the increase of interstitial cluster is slightly larger due to their higher mobility. Compared to pure Ti, the presence of Al and V is beneficial to the formation of interstitial clusters and indirectly hinders the production of vacancy clusters.

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과제정보

The authors would deeply appreciate the support from the National Natural Science Foundation of China (U2067220 and 52371284), the Young Talent Project of China National Nuclear Corporation, Top Young Talents of Ten Thousand Talents Plan, and the Ling Chuang Research Project of China National Nuclear Corporation.

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