First-principles investigation of the vacancy-related properties of Ta2AlC
文献类型：期刊论文
| 作者 | Liu, Jitao1,3; Meng, Zhaocang1,3; Liu, Jiajia2,3; Zhu, Xiaolu2,3; Wang, Canglong1,3; Yang, Lei1,3
|
| 刊名 | MODERN PHYSICS LETTERS B
 |
| 出版日期 | 2019-06-30 |
| 卷号 | 33期号:18页码:7 |
| ISSN号 | 0217-9849 |
| 关键词 | Ta2AlC vacancy formation energy first-principles calculations |
| DOI | 10.1142/S0217984919502099 |
| 通讯作者 | Yang, Lei(lyang@impcas.ac.cn) |
| 英文摘要 | The formation energies and formation volumes of the Ta, Al, and C vacancies in Ta2AlC have been calculated by using first-principles method. The results have shown that the vacancy formation is energetically most favorable for the C atom with formation energy of 1.72 eV. The formation energies of Ta and Al vacancies are 3.44 eV and 3.52 eV, respectively. The electronics properties show that the Ta vacancy has a clear effect on the conductivity of the Ta2AlC. This result indicates that Ta2AlC is a good candidate material for high-temperature and nuclear applications. |
| WOS关键词 | LI ION BATTERIES ; ELECTRONIC-PROPERTIES ; ANODE MATERIAL ; MAX PHASES ; PSEUDOPOTENTIALS ; ENERGY ; TI3C2 |
| 资助项目 | National Key Research and Development Program of China[2016YFB0200504] ; Bureau of International Cooperation ; Chinese Academy of Foreign Cooperation Key Projects[113462KYSB20160040] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDA21010202] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| WOS记录号 | WOS:000473149600013 |
| 资助机构 | National Key Research and Development Program of China ; Bureau of International Cooperation ; Chinese Academy of Foreign Cooperation Key Projects ; Strategic Priority Research Program of Chinese Academy of Sciences |
| 源URL | [http://119.78.100.186/handle/113462/133071]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Yang, Lei |
| 作者单位 | 1.Univ Chinese Acad Sci, Sch Nucl Sci & Technol, Beijing 100049, Peoples R China 2.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China 3.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Jitao,Meng, Zhaocang,Liu, Jiajia,et al. First-principles investigation of the vacancy-related properties of Ta2AlC[J]. MODERN PHYSICS LETTERS B,2019,33(18):7. |
| APA | Liu, Jitao,Meng, Zhaocang,Liu, Jiajia,Zhu, Xiaolu,Wang, Canglong,&Yang, Lei.(2019).First-principles investigation of the vacancy-related properties of Ta2AlC.MODERN PHYSICS LETTERS B,33(18),7. |
| MLA | Liu, Jitao,et al."First-principles investigation of the vacancy-related properties of Ta2AlC".MODERN PHYSICS LETTERS B 33.18(2019):7. |
入库方式： OAI收割
来源：近代物理研究所
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