Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles
文献类型：期刊论文
| 作者 | Wang, Bao-Tian1,2,3; Zhang, Ping1,4; Song, Hongzhou1; Shi, Hongliang1,5; Li, Dafang1; Li, Wei-Dong2,3 |
| 刊名 | Journal of nuclear materials
 |
| 出版日期 | 2010-06-01 |
| 卷号 | 401期号:1-3页码:124-129 |
| ISSN号 | 0022-3115 |
| DOI | 10.1016/j.jnucmat.2010.04.009 |
| 通讯作者 | Zhang, ping(zhang_ping@iapcm.ac.cn) |
| 英文摘要 | We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (thh(2) and th(4)h(15)) based on the density functional theory with generalized gradient approximation. the equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. these results show that our calculated equilibrium structural parameters are well consistent with experiments. the th-h bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for thh(2) and th(4)h(15) are different due to their different hydrogen concentration. it is found that while in thh(2) about 1.5 electrons transfer from each th atom to h, in th(4)h(15) the charge transfer from each th atom is around 2.1 electrons. our calculated phonon spectrum for the stable body-centered tetragonal phase of thh(2) accords well with experiments. in addition we show that thh(2) in the fluorite phase is mechanically and dynamically unstable. (c) 2010 elsevier b.v. all rights reserved. |
| WOS关键词 | TH4H15 ; THH2 |
| 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:000279194300018 |
| 出版者 | ELSEVIER SCIENCE BV |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2427886 |
| 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.Shanxi Univ, Inst Theoret Phys, Taiyuan 030006, Peoples R China 3.Shanxi Univ, Dept Phys, Taiyuan 030006, Peoples R China 4.Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China 5.Chinese Acad Sci, Inst Semicond, SKLSM, Beijing 100864, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Bao-Tian,Zhang, Ping,Song, Hongzhou,et al. Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles[J]. Journal of nuclear materials,2010,401(1-3):124-129. |
| APA | Wang, Bao-Tian,Zhang, Ping,Song, Hongzhou,Shi, Hongliang,Li, Dafang,&Li, Wei-Dong.(2010).Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles.Journal of nuclear materials,401(1-3),124-129. |
| MLA | Wang, Bao-Tian,et al."Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles".Journal of nuclear materials 401.1-3(2010):124-129. |
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