Ab Initio molecular dynamics study of threshold displacement energy in Zirconium Nitride
Ab Initio molecular dynamics study of threshold displacement energy in Zirconium Nitride
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氮化锆阈值位移能的从头算分子动力学研究
DOI：
10.1016/j.jnucmat.2021.153076
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发表时间：
2021
影响因子：
3.1
通讯作者：
K. Yasuda
中科院分区：
文献类型：
--
作者：
M.M. Rahman;T. Yamamoto;S. Matsumura;J.M. Costantini;K. Yasuda
氮化锆(ZrN)是一种很有前途的基质候选材料，可用于制备先进的核燃料和次衍生物的变形。本文用从头算分子动力学(AIMD)模拟方法研究了低能反冲引起的位移过程，计算了阈值位移能(ED)。在[100]、[110]、[111]、[210]、[211]、[221]和[321]这七个不同的方向上，观测了初级碰撞原子(PKA)与Zr和N原子的碰撞过程，这些方向覆盖了赤平三角的大部分区域。ED值从15 eV到50 eV不等，碰撞过程与晶体取向有关。由本研究所考察的pKa方向得到的E值加权平均值分别为33 eV和29 eV。无论是Zr还是N-PKA都没有形成反位缺陷。沿[110]原子行的顺序置换碰撞在碰撞过程中起着重要作用，在晶体方向上提供了较低的ED值。此外，Zr和N原子之间的间隙构型不同，这也影响了ED值。
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 usingab initiomolecular 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 ofEdranged from 15 eV to 50 eV, and the collision processes were dependent on the crystallographic orientations. The weighted average values ofEdevaluated 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 ofEdin the crystallographic directions. Furthermore, configurations of interstitials were different between the Zr and N atoms, which also influencedEdvalues.
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影响因子：
3.3
作者：
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通讯作者：
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影响因子：
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DOI：
10.15669/pnst.5.204
发表时间：
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期刊：
Progress in Nuclear Science and Technology
影响因子：
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作者：
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通讯作者：
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影响因子：
6.2
作者：
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影响因子：
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作者：
B. Petersen;B. Liu;W. J. Weber;Yanwen Zhang
通讯作者：
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