Ab Initio molecular dynamics study of threshold displacement energy in Zirconium Nitride

M. M. Rahman, T. Yamamoto, S. Matsumura, J. M. Costantini, K. Yasuda

研究成果: ジャーナルへの寄稿学術誌査読

1 被引用数 (Scopus)


Zirconium nitride (ZrN) is a promising matrix candidate for advanced nuclear fuels and transmutation of minor actinides. This study investigates the displacement process induced by low-energy recoils in ZrN using ab initio molecular dynamics (AIMD) simulations to evaluate the threshold displacement energy (Ed). Observations of the collision processes of primary knock-on atoms (PKAs) for both Zr and N atoms were performed for seven different directions: [100], [110], [111], [210], [211], [221], and [321], which cover most regions of the stereographic triangle. The values of Ed ranged from 15 eV to 50 eV, and the collision processes were dependent on the crystallographic orientations. The weighted average values of Ed evaluated from the PKA directions investigated in this study were 33 eV and 29 eV for the Zr and N atoms, respectively. Anti-site defects were not formed for either Zr or N PKAs. Sequential replacement collisions along the [110] atomic row played an important role in the collision process, providing a lower value of Ed in the crystallographic directions. Furthermore, configurations of interstitials were different between the Zr and N atoms, which also influenced Ed values.

ジャーナルJournal of Nuclear Materials
出版ステータス出版済み - 10月 2021

!!!All Science Journal Classification (ASJC) codes

  • 核物理学および高エネルギー物理学
  • 材料科学(全般)
  • 原子力エネルギーおよび原子力工学


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