Knowledge Management System Of Shanghai Institute of Applied Physics, CAS
| 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 Publication | CHINESE PHYSICS B
 |
| ISSN | 1674-1056 |
| Volume | 24Issue:9Pages:— |
| Subtype | 期刊文献 |
| 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 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. |
| Keyword | Augmented-wave Method Mechanical-properties Structural Stability Electronic-structure Uranium Monocarbide Point-defects Carbide Thc Nonstoichiometry Pressures |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000363325200069 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/24896 |
| Collection | 中科院上海应用物理研究所2011-2020年 |
| Corresponding Author | Cheng, 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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| Defect stability in （946KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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