|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
|Source Publication||PHYSICS LETTERS A
|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.|
Thorium Monocarbide Thc
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.
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.
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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