The effect of charged defects on the stability of implanted helium and yttrium in cubic ZrO2: a first-principles study
The effect of charged defects on the stability of implanted helium and yttrium in cubic ZrO2: a first-principles study
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带电缺陷对立方 ZrO2 中注入氦和钇稳定性的影响：第一性原理研究
DOI：
10.1039/d1cp01983j
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发表时间：
2021
影响因子：
3.3
通讯作者：
Lei Yang
中科院分区：
文献类型：
--
作者：
Yinlong Wang;Canglong Wang;Wenhao He;Zhaocang Meng;Shan Yan;Yuhong Li;Lei Yang
利用第一性原理计算方法，研究了带电缺陷对注入He和Y原子稳定性的影响，深入探讨了立方ZrO 2中缺陷的占位机制.对于ZrO 2中的本征点缺陷，VO 2+，IO 2-，VZr 4-和IZr 4+的构型占主导地位，它们分别在最宽的费米能级范围内具有最低的形成能量。He原子在中性Zr空位处具有最低的掺入能（0.438 eV），说明VZr 0可能是He原子最稳定的俘获位置。对于注入到ZrO 2中的Y原子，在最宽的费米能级范围内获得了最稳定的YZr 1-构型。在Y掺杂的ZrO 2中，He在Oct 2间隙位的掺入能最低（1.058 eV）。对于被捕获在空位处的He原子，He-VZr 0具有最低的掺入能量0.631 eV。这些结果表明He原子优先占据VZr 0的位置。电荷状态在离子化合物中缺陷的形成中起着重要作用。本模拟结果提供了一个理论基础的荷电缺陷的影响，He原子的稳定性，这有助于理解的微观溶液行为的He原子在完美的ZrO 2和Y掺杂ZrO 2。
The effect of charged defects on the stability of implanted He and Y atoms has been fully investigated to gain insight into the occupation mechanism of defects in cubic ZrO2 using first-principles calculations. For the intrinsic point defects in ZrO2, the configurations of VO2+, IO2−, VZr4−, and IZr4+ are dominant, which have the lowest formation energy over the widest Fermi level range, respectively. He atoms at neutral Zr vacancies have the lowest incorporation energy (0.438 eV), illustrating that the VZr0 is probably the most stable trapping site for He atoms. For the Y atoms implanted in ZrO2, the most stable configuration of YZr1− is obtained over the widest Fermi level range. In the Y-doped ZrO2, the incorporation energy of He at the site of Oct2 interstitial is the lowest (1.058 eV). For He atoms trapped at vacancies, He-VZr0 has the lowest incorporation energy of 0.631 eV. These results indicate that He atoms preferentially occupy the sites of VZr0. The state of electric charge plays a significant role in the formation of defects in the ionic compound. The present simulation results provide a theoretical foundation for the effect of charged defects on the stability of He atoms, which contributes to the understanding of the microscopic solution behaviour of He atoms in perfect ZrO2 and Y-doped ZrO2.