First-principles study of uc2 and u2c3
文献类型：期刊论文
| 作者 | Shi, Hongliang1,2; Zhang, Ping1,3; Li, Shu-Shen2; Wang, Baotian4,5; Sun, Bo1 |
| 刊名 | Journal of nuclear materials
 |
| 出版日期 | 2010-01-31 |
| 卷号 | 396期号:2-3页码:218-222 |
| 关键词 | First-principle calculation Gga plus u Elastic constants Chemical bonding Valence state |
| ISSN号 | 0022-3115 |
| DOI | 10.1016/j.jnucmat.2009.11.009 |
| 通讯作者 | Zhang, ping(zhang_ping@iapcm.ac.cn) |
| 英文摘要 | The electronic structure and mechanical properties of uc2 and u2c3 have been systematically investigated using first-principles calculations by the projector-augmented-wave (paw) method. furthermore, in order to describe precisely the strong on-site coulomb repulsion among the localized u 5f electrons, we adopt the generalized gradient approximation +u formalisms for the exchange-correlation term. we show that our calculated structural parameters and electronic properties for uc2 and u2c3 are in good agreement with the experimental data by choosing an appropriate hubbard u = 3 ev. as for the chemical bonding nature, the contour plot of charge density and total density of states suggest that uc2 and u2c3 are metallic mainly contributed by the 5f electrons, mixed with significant covalent component resulted from the strong c-c bonds. the present results also illustrate that the metal-carbon (u-c) bonding and the carbon-carbon covalent bonding in u2c3 are somewhat weaker than those in uc2, leading to the weaker thermodynamic stability at high temperature as observed by experiments. (c) 2009 elsevier b.v. all rights reserved. |
| WOS关键词 | BRILLOUIN-ZONE INTEGRATIONS ; CARBIDES ; SPECTRA ; METALS |
| WOS研究方向 | Materials Science ; Nuclear Science & Technology ; Mining & Mineral Processing |
| WOS类目 | Materials Science, Multidisciplinary ; Nuclear Science & Technology ; Mining & Mineral Processing |
| 语种 | 英语 |
| WOS记录号 | WOS:000274557100011 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2428077 |
| 专题 | 半导体研究所 |
| 通讯作者 | Zhang, Ping |
| 作者单位 | 1.Inst Appl Phys & Computat Math, LCP, Beijing 100088, Peoples R China 2.Chinese Acad Sci, State Key Lab Superlattices & Microstruct, Inst Semicond, Beijing 100083, Peoples R China 3.Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China 4.Shanxi Univ, Inst Theoret Phys, Taiyuan 030006, Peoples R China 5.Shanxi Univ, Dept Phys, Taiyuan 030006, Peoples R China |
| 推荐引用方式 GB/T 7714 | Shi, Hongliang,Zhang, Ping,Li, Shu-Shen,et al. First-principles study of uc2 and u2c3[J]. Journal of nuclear materials,2010,396(2-3):218-222. |
| APA | Shi, Hongliang,Zhang, Ping,Li, Shu-Shen,Wang, Baotian,&Sun, Bo.(2010).First-principles study of uc2 and u2c3.Journal of nuclear materials,396(2-3),218-222. |
| MLA | Shi, Hongliang,et al."First-principles study of uc2 and u2c3".Journal of nuclear materials 396.2-3(2010):218-222. |
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来源：半导体研究所
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