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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 |
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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.
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Received: 31 March 2017
Revised: 18 May 2017
Accepted manuscript online:
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PACS:
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.72.-y
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(Defects and impurities in crystals; microstructure)
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31.15.es
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(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
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71.20.Ps
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(Other inorganic compounds)
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| Fund: 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). |
Corresponding Authors:
Han Han, Ping Huai
E-mail: hanhan@sinap.ac.cn;huaiping@sinap.ac.cn
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Cite this article:
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 2017 Chin. Phys. B 26 097101
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| [1] |
Lombardi C, Luzzi L, Padovani E and Vettraino F 2008 Prog. Nucl. Energy 50 944
|
| [2] |
Breza J, Dařílek P and Nečas V 2010 Ann. Nucl. Eng. 37 685
|
| [3] |
Mirvakili S M, Gholamzadeh Z and Feghhi S A H 2016 Nucl. Sci. Tech. 27 79
|
| [4] |
Liu Z B, Liu Y, Liu G M and Hou J 2016 Nucl. Sci. Tech. 27 123
|
| [5] |
Roudil D, Bonhoure J, Pik R, Cuney M, Jégou C and Gauthier-Lafaye F 2008 J. Nucl. Mater. 378 70
|
| [6] |
Ansarifar G R and Akhavan H R 2016 Nucl. Sci. Tech. 27 28
|
| [7] |
Sattonnay G, Vincent L, Garrido F and Thome L 2006 J. Nucl. Mater. 355 131
|
| [8] |
Grimes R W, Miller R H and Catlow C 1990 J. Nucl. Mater. 172 123
|
| [9] |
Ronchi C and Hiernaut J 2004 J. Nucl. Mater. 325 1
|
| [10] |
Han H, Wickramaratne D, Huang Q, Dai J, Li T, Wang H, Zhang W and Huai P 2016 RSC Advances 6 84262
|
| [11] |
Wang H, Han H, Yin G, Wang C Y, Hou Y Y, Tang J, Dai J X, Ren C L, Zhang W and Huai P 2017 Materials 10 103
|
| [12] |
Han H, Yin G, Wang H, Wang C, Shao K, Zhang W, Dai J and Huai P 2017 Comput. Mater. Sci. 133 159
|
| [13] |
Counts W, Wolverton C and Gibala R 2010 Acta Mater. 58 4730
|
| [14] |
Wang B T, Shi H, Li W D and Zhang P 2010 J. Nucl. Mater. 399 181
|
| [15] |
Lu Y, Yang Y and Zhang P 2012 J. Phys.: Condens. Matter 24 225801
|
| [16] |
Thompson A E and Wolverton C 2011 Phys. Rev. B 84 134111
|
| [17] |
Ma L and Ray A K 2012 Phys. Lett. A 376 1499
|
| [18] |
Brillant G, Gupta F and Pasturel A 2011 J. Nucl. Mater. 412 170
|
| [19] |
Yun Y, Eriksson O and Oppeneer P M 2009 J. Nucl. Mater. 385 72
|
| [20] |
Dabrowski L and Szuta M 2014 J. Alloys Compd. 615 598
|
| [21] |
Wang C Y, Han H, Shao K, Cheng C and Huai P 2015 Chin. Phys. B. 24 097101
|
| [22] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
| [23] |
Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
|
| [24] |
Blöchl P E 1994 Phys. Rev. B 50 17953
|
| [25] |
Perdew J P, Chevary J, Vosko S, Jackson K A, Pederson M R, Singh D and Fiolhais C 1992 Phys. Rev. B 46 6671
|
| [26] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [27] |
Alexandrov V, Gronbech-Jensen N, Navrotsky A and Asta M 2010 Phys. Rev. B 82 174115
|
| [28] |
Geng H Y, Chen Y, Kaneta Y, Kinoshita M and Wu Q 2010 Phys. Rev. B 82 094106
|
| [29] |
Dudarev S, Manh D N and Sutton A 1997 Philos. Mag. B 75 613
|
| [30] |
Henkelman G, Arnaldsson A and Jŗnsson H 2006 Comput. Mater. Sci. 36 354
|
| [31] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
| [32] |
Zhang G, Xiang X, Yang F, Peng X, Tang T, Shi Y and Wang X 2016 Phys. Chem. Chem. Phys. 18 1649
|
| [33] |
Zhang P, Zhao J and Wen B 2012 J. Nucl. Mater. 423 164
|
| [34] |
de Lara-Castells M P, Stoll H and Mitrushchenkov A O 2014 J. Phys. Chem. A 118 6367
|
| [35] |
Olsen J S, Gerward L, Kanchana V and Vaitheeswaran G 2004 J. Alloys Compd. 381 37
|
| [36] |
Dorado B, Freyss M and Martin G 2009 Eur. Phys. J. B 69 203
|
| [37] |
Yun Y, Kim H, Kim H and Park K 2008 J. Nucl. Mater. 378 40
|
| [38] |
Henkelman G, Uberuaga B P and Jŗnsson H 2000 J. Chem. Phys. 113 9901
|
| [39] |
Dąbrowski L and Szuta M 2014 J. Alloys Compd. 615 598
|
| [40] |
Matzke H 1987 J. Chem. Soc., Faraday Trans. 283 1121
|
| [41] |
Lidiard A 1966 J. Nucl. Mater. 19 106
|
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