Defect stability in thorium monocarbide: An ab initio study
文献类型：期刊论文
| 作者 | Wang, CY; Han, H; Kuan, S; Cheng, C; Ping, H |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2015 |
| 卷号 | 24期号:9页码:— |
| 关键词 | AUGMENTED-WAVE METHOD MECHANICAL-PROPERTIES STRUCTURAL STABILITY ELECTRONIC-STRUCTURE URANIUM MONOCARBIDE POINT-DEFECTS CARBIDE THC NONSTOICHIOMETRY PRESSURES |
| ISSN号 | 1674-1056 |
| 通讯作者 | Cheng, C (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. |
| 英文摘要 | 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. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000363325200069 |
| 公开日期 | 2016-03-08 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/24896]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 推荐引用方式 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.(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):—. |
入库方式： OAI收割
来源：上海应用物理研究所
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