Phase transition and thermodynamics of thorium from first-principles calculations
文献类型：期刊论文
| 作者 | C. E. Hu ; Z. Y. Zeng ; L. Zhang ; X. R. Chen ; L. C. Cai |
| 刊名 | Solid State Communications
 |
| 出版日期 | 2010 |
| 卷号 | 150期号:9-10页码:393-398 |
| 关键词 | Thorium Phase transition Thermodynamics Density functional theory crystal-structure electronic-structure elastic-constants light actinides metal spectrum elements uranium gpa th |
| ISSN号 | 0038-1098 |
| 中文摘要 | We report on the first-principles study of the phase transition and thermodynamic properties of the thorium metal (Th) within the framework of quasiharmonic approximation. The structural properties of Th under pressure are well reproduced. It is found that the fcc-bct phase transition occurs at 70 GPa. Based on our calculated phonon dispersion curve that is in good agreement with experiment, the thermal equation of state and thermodynamic properties, such as thermal pressure, heat capacity and entropy are obtained. All the properties of Th under high pressure and high temperature are predicted successfully. (C) 2009 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31155]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | C. E. Hu,Z. Y. Zeng,L. Zhang,et al. Phase transition and thermodynamics of thorium from first-principles calculations[J]. Solid State Communications,2010,150(9-10):393-398. |
| APA | C. E. Hu,Z. Y. Zeng,L. Zhang,X. R. Chen,&L. C. Cai.(2010).Phase transition and thermodynamics of thorium from first-principles calculations.Solid State Communications,150(9-10),393-398. |
| MLA | C. E. Hu,et al."Phase transition and thermodynamics of thorium from first-principles calculations".Solid State Communications 150.9-10(2010):393-398. |
入库方式： OAI收割
来源：金属研究所
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