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| A new phase of ThC at high pressure predicted from a first-principles study | |
| Guo, YL; Qiu, WJ; Ke, XZ; Huai, P; Cheng, C; Han, H; Ren, CL; Zhu, ZY | |
| 2015 | |
| Source Publication | PHYSICS LETTERS A
 |
| Volume | 379Issue:26-27Pages:1607—1611 |
| Subtype | 期刊文献 |
| Abstract | 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. |
| Keyword | Crystal-structure Prediction Total-energy Calculations Thorium Monocarbide Thc Augmented-wave Method Equation-of-state Ab-initio Basis-set Carbide Transitions Principles |
| Indexed By | SCI |
| Language | 英语 |
| Document Type | 期刊论文 |
| Identifier | http://ir.sinap.ac.cn/handle/331007/24377 |
| Collection | 中科院上海应用物理研究所2011-2020年 |
| Recommended Citation 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. |
| Files in This Item: | ||||||
| File Name/Size | DocType | Version | Access | License | ||
| A new phase of ThC a（634KB） | 期刊论文 | 作者接受稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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