The preferred slip plane of nuclear material of Hafnium: A first-principles study
The preferred slip plane of nuclear material of Hafnium: A first-principles study
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铪核材料的首选滑移面：第一性原理研究
DOI：
10.1016/j.commatsci.2018.10.030
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发表时间：
2019-02
影响因子：
3.3
通讯作者：
Liu Zi Ran
中科院分区：
文献类型：
--
作者：
Zhu He Yu;He Xin Fu;Liu Zi Ran
采用基于密度泛函理论（DFT）的第一性原理方法，对核工业中理想的中子吸收剂铪（Hf）的所有可能的基面、棱柱面和棱锥面的层错能（GSFE）进行了数值模拟。计算结果表明，与钛（Ti）和锆（Zr）具有棱柱体的优先滑移面不同，同一族Hf在基面（I2）中的GSFE比在棱柱体面（SF 1）中的GSFE低，即，Hf的优选滑动面是基底面而不是棱柱面。我们的预测与最近的实验结果吻合得很好。为了保证堆垛层错能计算的精确性，详细考虑了弛豫的面内和面外方向。对于基面和棱柱I面，面内方向弛豫对GSFE的影响可以忽略不计，而对于棱柱II面和棱锥面，面内和面外方向的弛豫都应包括在计算中。
In this work, first-principles calculations based on density functional theory (DFT) were applied to simulate the general stacking faults energy (GSFE) of all the possible basal, prismatic and pyramidal planes of Hafnium (Hf), which was applied as an ideal neutron absorber in nuclear industry. The calculations reveal that unlike titanium (Ti) and zirconium (Zr) having preferred slip plane of prism, the same group of Hf has lower GSFE in basal plane (I2) than that in prismatic plane (SF1), i.e., the preferred slip plane of Hf is basal rather than prismatic. Our prediction well meets the recent experimental result. In order to ensure the precise of the stacking faults energy calculations, in-plane and out-of-plane directions of relaxations were considered in detail. For basal and prism I plane, the effect from in-plane direction relaxation on GSFE was negligible, while for prism II and pyramidal planes, both in-plane and out-of-plane directions of relaxations should be included in the calculations.
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DOI：
10.1016/j.physb.2013.02.013
发表时间：
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期刊：
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