A new phase of ThC at high pressure predicted from a first-principles study
文献类型：期刊论文
| 作者 | Guo, YL; Qiu, WJ; Ke, XZ; Huai, P; Cheng, C; Han, H; Ren, CL; Zhu, ZY |
| 刊名 | PHYSICS LETTERS A
 |
| 出版日期 | 2015 |
| 卷号 | 379期号:26-27页码:1607—1611 |
| 关键词 | CRYSTAL-STRUCTURE PREDICTION TOTAL-ENERGY CALCULATIONS THORIUM MONOCARBIDE THC AUGMENTED-WAVE METHOD EQUATION-OF-STATE AB-INITIO BASIS-SET CARBIDE TRANSITIONS PRINCIPLES |
| 英文摘要 | The phase transition of thorium monocarbide (ThC) at high pressure has been studied by means of density functional theory. Through structure search, a new phase with space group P4/nmm has been predicted. The calculated phonons demonstrate that this new phase and the previous B2 phase are dynamically stable as the external pressure is greater than 60 GPa and 120 GPa, respectively. The transformation from B1 to P4/nmm is predicted to be a first-order transition, while that from P4/nmm to B2 is found to be a second-order transition. (C) 2015 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2015-12-24 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/24377]  |
| 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 | Guo, YL,Qiu, WJ,Ke, XZ,et al. A new phase of ThC at high pressure predicted from a first-principles study[J]. PHYSICS LETTERS A,2015,379(26-27):1607—1611. |
| APA | Guo, YL.,Qiu, WJ.,Ke, XZ.,Huai, P.,Cheng, C.,...&Zhu, ZY.(2015).A new phase of ThC at high pressure predicted from a first-principles study.PHYSICS LETTERS A,379(26-27),1607—1611. |
| MLA | Guo, YL,et al."A new phase of ThC at high pressure predicted from a first-principles study".PHYSICS LETTERS A 379.26-27(2015):1607—1611. |
入库方式： OAI收割
来源：上海应用物理研究所
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