The effect of charged defects on the stability of implanted helium and yttrium in cubic ZrO2: a first-principles study
文献类型：期刊论文
| 作者 | Wang, Yinlong1,4,5; Wang, Canglong1,2,5 ; He, Wenhao3; Meng, Zhaocang1,2,5; Yan, Shan4; Li, Yuhong4; Yang, Lei1,2,4,5
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| 刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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| 出版日期 | 2021-11-24 |
| 卷号 | 23期号:45页码:25727-25735 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/d1cp01983j |
| 通讯作者 | Wang, Canglong(clwang@impcas.ac.cn) ; Li, Yuhong(liyuhong@lzu.edu.cn) |
| 英文摘要 | 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 V-O(2+), I-O(2-), V-Zr(4-), and I-Zr(4+) 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 V-Zr(0) is probably the most stable trapping site for He atoms. For the Y atoms implanted in ZrO2, the most stable configuration of Y-Zr(1-) is obtained over the widest Fermi level range. In the Y-doped ZrO2, the incorporation energy of He at the site of Oct(2) interstitial is the lowest (1.058 eV). For He atoms trapped at vacancies, He-V-Zr(0) has the lowest incorporation energy of 0.631 eV. These results indicate that He atoms preferentially occupy the sites of V-Zr(0). 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. |
| WOS关键词 | TOTAL-ENERGY CALCULATIONS ; ELECTRONIC-STRUCTURE ; RADIATION-DAMAGE ; TEMPERATURE ; SIMULATION ; EVOLUTION ; HFO2 |
| 资助项目 | National Natural Science Foundation of China[11775102] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDA21010202] ; Advanced Energy Science and Technology Guangdong Laboratory |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| 出版者 | ROYAL SOC CHEMISTRY |
| WOS记录号 | WOS:000716528700001 |
| 资助机构 | National Natural Science Foundation of China ; Strategic Priority Research Program of Chinese Academy of Sciences ; Advanced Energy Science and Technology Guangdong Laboratory |
| 源URL | [http://119.78.100.186/handle/113462/138351]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, Canglong; Li, Yuhong |
| 作者单位 | 1.Adv Energy Sci & Technol Guangdong Lab, Huizhou 516000, Peoples R China 2.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Lanzhou Inst Chem Phys, Lanzhou 730000, Peoples R China 4.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China 5.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Yinlong,Wang, Canglong,He, Wenhao,et al. The effect of charged defects on the stability of implanted helium and yttrium in cubic ZrO2: a first-principles study[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2021,23(45):25727-25735. |
| APA | Wang, Yinlong.,Wang, Canglong.,He, Wenhao.,Meng, Zhaocang.,Yan, Shan.,...&Yang, Lei.(2021).The effect of charged defects on the stability of implanted helium and yttrium in cubic ZrO2: a first-principles study.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,23(45),25727-25735. |
| MLA | Wang, Yinlong,et al."The effect of charged defects on the stability of implanted helium and yttrium in cubic ZrO2: a first-principles study".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 23.45(2021):25727-25735. |
入库方式： OAI收割
来源：近代物理研究所
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