CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
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 PublicationPHYSICS LETTERS A
Volume379Issue:26-27Pages:1607—1611
Subtype期刊文献
AbstractThe 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.
KeywordCrystal-structure Prediction Total-energy Calculations Thorium Monocarbide Thc Augmented-wave Method Equation-of-state Ab-initio Basis-set Carbide Transitions Principles
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24377
Collection中科院上海应用物理研究所2011-2019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.
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