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Defect stability in thorium monocarbide: An ab initio study |
Wang Chang-Ying (王昌英)a b, Han Han (韩晗)a c, Shao Kuan (邵宽)a b, Cheng Cheng (程诚)a c, Huai Ping (怀平)a c |
a Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, China; b University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100049, China; c Key Laboratory of Nuclear Radiation and Nuclear Energy Technology, Chinese Academy of Sciences, Shanghai 201800, China |
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Abstract The elastic properties and point defects of thorium monocarbide (ThC) have been studied by means of density functional theory based on the projector-augmented-wave method. The calculated electronic and elastic properties of ThC are in good agreement with experimental data and previous theoretical results. Five types of point defects have been considered in our study, including the vacancy defect, interstitial defect, antisite defect, schottky defect, and composition-conserving defect. Among these defects, the carbon vacancy defect has the lowest formation energy of 0.29 eV. The second most stable defect (0.49 eV) is one of composition-conserving defects in which one carbon is removed to another carbon site forming a C2 dimer. In addition, we also discuss several kinds of carbon interstitial defects, and predict that the carbon trimer configuration may be a transition state for a carbon dimer diffusion in ThC.
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Received: 06 January 2015
Revised: 03 April 2015
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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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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61.72.J-
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(Point defects and defect clusters)
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61.72.jj
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(Interstitials)
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Fund: Project supported by the International S&T Cooperation Program of China (Grant No. 2014DFG60230), the National Natural Science Foundation of China (Grant No. 91326105), the National Basic Research Program of China (Grant No. 2010CB934504), and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDA02040104). |
Corresponding Authors:
Cheng Cheng, Huai Ping
E-mail: chengcheng@sinap.ac.cn;huaiping@sinap.ac.cn
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Cite this article:
Wang Chang-Ying (王昌英), Han Han (韩晗), Shao Kuan (邵宽), Cheng Cheng (程诚), Huai Ping (怀平) Defect stability in thorium monocarbide: An ab initio study 2015 Chin. Phys. B 24 097101
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[1] |
Li Q, Yang J S, Huang D H, Cao Q L and Wang F H 2014 Chin. Phys. B 23 017101
|
[2] |
Li P, Jia T T, Gao T and Li G 2012 Chin. Phys. B 21 043301
|
[3] |
Li L, Wang B T and Zhang P 2015 Chin. Phys. Lett. 32 037102
|
[4] |
Sengupta A K, Agarwal R and Kamath S H 2012 in Comprehensive Nuclear Materials (ed. R. J. M. Konings) (Oxford: Elsevier) p. 55
|
[5] |
Lee W E, Gilbert M, Murphy S T and Grime R W 2013 J. Am. Ceram. Soc. 96 2005
|
[6] |
Shi H, Zhang P, Li S S, Sun B and Wang B 2009 Phys. Lett. A 373 3577
|
[7] |
Shi H, Zhang P, Li S S, Wang B and Sun B 2010 J. Nucl. Mater. 396 218
|
[8] |
Freyss M 2010 Phys. Rev. B 81 014101
|
[9] |
Ducher R, Dubourg R, Barrachin M and Pasturel A 2011 Phys. Rev. B 83 104107
|
[10] |
Sahoo B D, Joshi K D and Gupta S C 2013 J. Nucl. Mater. 437 81
|
[11] |
Carvajal Nuñez U, Martel U L, Prieur D, Lopez Honorato E, Eloirdi R, Farnan I, Vitova T and Somers J 2013 Inorg. Chem. 52 11669
|
[12] |
Berthinier C, Rado C, Dugne O, Cabie M, Chatillon C, Boichot R and Blanquet E 2013 J. Nucl. Mater. 432 505
|
[13] |
Petti D, Crawford D C and Chauvin N 2009 MRS Bulletin 34 40
|
[14] |
Crawford D C, Porter D L and Hayes S L 2007 J. Nucl. Mater. 371 202
|
[15] |
Everett III J L and Kohler E J 1978 Ann. Nucl. Energy 5 321
|
[16] |
Kleykamp H 1992 Thorium Carbides, Gmelin Handbook of Inorganic and Organometallic Chemistry, Vol. C6 (Berlin: Springer)
|
[17] |
Kempter C P and Krikorian N H 1962 J. Less Common Met. 4 244
|
[18] |
Satow T 1967 J. Nucl. Mater. 21 255
|
[19] |
Gerward L, Olsen J S, Benedict U, Itie J P and Spirlet J C 1986 J. Appl. Crystallogr. 19 308
|
[20] |
Yamawaki M, Koyama T and Takahashi Y 1989 J. Nucl. Mater. 167 113
|
[21] |
Yamawaki M 1991 Solid State Ionics 49 217
|
[22] |
Shein I R, Shein K I and Ivanovskii A L 2006 J. Nucl. Mater. 353 19
|
[23] |
Shein I R, Shein K I, Shveikin G P and Ivanovskii A L 2006 Dokl. Phys. Chem. 407 106
|
[24] |
Shein I R and Ivanovskii A L 2010 Solid State Sci. 12 1580
|
[25] |
Shein I R and Ivanovskii A L 2010 Phys. Solid State 52 2039
|
[26] |
Das T, Deb S and Mookerjee A 2005 Physica B 367 6
|
[27] |
Lim I S and Scuseria G E 2008 Chem. Phys. Lett. 460 137
|
[28] |
Aydin S, Tatar A and Ciftci Y O 2012 J. Nucl. Mater. 429 55
|
[29] |
Pérez D, Jaroszewicz S, Llois A M and Mosca H O 2013 J. Nucl. Mater. 437 135
|
[30] |
Matzke H 1984 Solid State Ionics 12 25
|
[31] |
Blöchl P E 1994 Phys. Rev. B 50 17953
|
[32] |
Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
|
[33] |
Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
|
[34] |
Perdew J P, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Phys. Rev. B 46 6671
|
[35] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
[36] |
Benz R and Naoumidis A 1987 Thorium Compounds with Nitrogen, Gmelin Handbook of Inorganic Chemistry, Vol. C3 (Berlin: Springer)
|
[37] |
Lightstone J B and Libowitz G G 1969 J. Phys. Chem. Solids 30 1025
|
[38] |
Moisy-Maurice V, de Novion C H and Convert P 1980 Acta Crystallogr. A 36 916
|
[39] |
Murch G E and Thorn R J 1979 J. Nucl. Mater. 82 430
|
[40] |
Manara D, De Bruycke F, Sengupta A K, Agarwal R and Kamath H S 2012 in Comprehensive Nuclear Materials (ed. J. M. K. Rudy) (Oxford: Elsevier), p. 87
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