CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Defect stability in thorium monocarbide: An ab initio study
Wang, CY; Han, H; Kuan, S; Cheng, C; Ping, H; Cheng, C (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
2015
Source PublicationCHINESE PHYSICS B
ISSN1674-1056
Volume24Issue:9Pages:
Subtype期刊文献
AbstractThe 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 C-2 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.
KeywordAugmented-wave Method Mechanical-properties Structural Stability Electronic-structure Uranium Monocarbide Point-defects Carbide Thc Nonstoichiometry Pressures
Indexed BySCI
Language英语
WOS IDWOS:000363325200069
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24896
Collection中科院上海应用物理研究所2011-2019年
Corresponding AuthorCheng, C (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
Recommended Citation
GB/T 7714
Wang, CY,Han, H,Kuan, S,et al. Defect stability in thorium monocarbide: An ab initio study[J]. CHINESE PHYSICS B,2015,24(9):—.
APA Wang, CY,Han, H,Kuan, S,Cheng, C,Ping, H,&Cheng, C .(2015).Defect stability in thorium monocarbide: An ab initio study.CHINESE PHYSICS B,24(9),—.
MLA Wang, CY,et al."Defect stability in thorium monocarbide: An ab initio study".CHINESE PHYSICS B 24.9(2015):—.
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