First-principles study of helium clustering at initial stage in ThO2

doi:10.1088/1674-1056/26/9/097101

中国物理B ›› 2017, Vol. 26 ›› Issue (9): 97101-097101.doi: 10.1088/1674-1056/26/9/097101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

First-principles study of helium clustering at initial stage in ThO₂

Kuan Shao(邵宽), Han Han(韩晗), Wei Zhang(张伟), Chang-Ying Wang(王昌英), Yong-Liang Guo(郭永亮), Cui-Lan Ren(任翠兰), Ping Huai(怀平)

1 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;
2 Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800, China;
3 University of Chinese Academy of Sciences, Beijing 100049, China

收稿日期:2017-03-31 修回日期:2017-05-18 出版日期:2017-09-05 发布日期:2017-09-05
通讯作者: Han Han, Ping Huai E-mail:hanhan@sinap.ac.cn;huaiping@sinap.ac.cn
基金资助:
Project supported by the Program of International S&T Cooperation, China (Grant No. 2014DFG60230), the National Natural Science Foundation of China (Grant Nos. 11605273, 21571185, U1404111, 11504089, 21501189, and 21676291), the Shanghai Municipal Science and Technology Commission, China (Grant No. 16ZR1443100), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA02040104).

First-principles study of helium clustering at initial stage in ThO₂

Kuan Shao(邵宽)^1,3, Han Han(韩晗)¹, Wei Zhang(张伟)^1,2, Chang-Ying Wang(王昌英)¹, Yong-Liang Guo(郭永亮)¹, Cui-Lan Ren(任翠兰)^1,2, Ping Huai(怀平)^1,2

1 Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China;
2 Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800, China;
3 University of Chinese Academy of Sciences, Beijing 100049, China

Received:2017-03-31 Revised:2017-05-18 Online:2017-09-05 Published:2017-09-05
Contact: Han Han, Ping Huai E-mail:hanhan@sinap.ac.cn;huaiping@sinap.ac.cn
Supported by:
Project supported by the Program of International S&T Cooperation, China (Grant No. 2014DFG60230), the National Natural Science Foundation of China (Grant Nos. 11605273, 21571185, U1404111, 11504089, 21501189, and 21676291), the Shanghai Municipal Science and Technology Commission, China (Grant No. 16ZR1443100), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA02040104).

摘要/Abstract

摘要： The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site (OIS). As the concentration of He atoms in ThO₂ increases, the strain induced by the He atoms increases and the octahedral interstitial site is not large enough to accommodate a large cluster, such as a He hexamer. We considered three different Schottky defect (SD) configurations (SD₁, SD₂, and SD₃). When He atoms are located in the SD sites, the strain induced by the He atoms is released and the incorporation and binding energies decrease. The He trimer is the most stable cluster in SD₁. Large He clusters, such as a He hexamer, are also stable in the SDs.

关键词: first-principles study, thorium dioxide, helium cluster, defective properties

Abstract: The clustering behavior of helium atoms in thorium dioxide has been investigated by first-principles calculations. The results show that He atoms tend to form a cluster around an octahedral interstitial site (OIS). As the concentration of He atoms in ThO₂ increases, the strain induced by the He atoms increases and the octahedral interstitial site is not large enough to accommodate a large cluster, such as a He hexamer. We considered three different Schottky defect (SD) configurations (SD₁, SD₂, and SD₃). When He atoms are located in the SD sites, the strain induced by the He atoms is released and the incorporation and binding energies decrease. The He trimer is the most stable cluster in SD₁. Large He clusters, such as a He hexamer, are also stable in the SDs.

Key words: first-principles study, thorium dioxide, helium cluster, defective properties

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

61.72.-y (Defects and impurities in crystals; microstructure) 31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies)) 71.20.Ps (Other inorganic compounds)

邵宽, 韩晗, 张伟, 王昌英, 郭永亮, 任翠兰, 怀平. First-principles study of helium clustering at initial stage in ThO₂[J]. 中国物理B, 2017, 26(9): 97101-097101.

Kuan Shao(邵宽), Han Han(韩晗), Wei Zhang(张伟), Chang-Ying Wang(王昌英), Yong-Liang Guo(郭永亮), Cui-Lan Ren(任翠兰), Ping Huai(怀平). First-principles study of helium clustering at initial stage in ThO₂[J]. Chin. Phys. B, 2017, 26(9): 97101-097101.

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First-principles study of helium clustering at initial stage in ThO₂

First-principles study of helium clustering at initial stage in ThO₂

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