A new phase of ThC at high pressure predicted from a first-principles study

Yongliang Guo; Wujie Qiu; Xuezhi Ke; Ping Huai; Cheng Cheng; Han Han; Cuilan Ren; Zhiyuan Zhu

doi:10.1016/j.physleta.2015.03.037

A new phase of ThC at high pressure predicted from a first-principles study

Yongliang Guo
, Wujie Qiu
, Xuezhi Ke^*
, Ping Huai
, Cheng Cheng
, Han Han
, Cuilan Ren
, Zhiyuan Zhu

^*Corresponding author for this work

School of Physics and Electronic Science

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

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.

Original language	English
Pages (from-to)	1607-1611
Number of pages	5
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	379
Issue number	26-27
DOIs	https://doi.org/10.1016/j.physleta.2015.03.037
State	Published - 8 Jul 2015

Keywords

Energy barrier
First-principles calculations
Phase transition
Phonons

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10.1016/j.physleta.2015.03.037

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title = "A new phase of ThC at high pressure predicted from a first-principles study",

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.",

keywords = "Energy barrier, First-principles calculations, Phase transition, Phonons",

author = "Yongliang Guo and Wujie Qiu and Xuezhi Ke and Ping Huai and Cheng Cheng and Han Han and Cuilan Ren and Zhiyuan Zhu",

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doi = "10.1016/j.physleta.2015.03.037",

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T1 - A new phase of ThC at high pressure predicted from a first-principles study

AU - Guo, Yongliang

AU - Qiu, Wujie

AU - Ke, Xuezhi

AU - Huai, Ping

AU - Cheng, Cheng

AU - Han, Han

AU - Ren, Cuilan

AU - Zhu, Zhiyuan

PY - 2015/7/8

Y1 - 2015/7/8

N2 - 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.

AB - 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.

KW - Energy barrier

KW - First-principles calculations

KW - Phase transition

KW - Phonons

UR - https://www.scopus.com/pages/publications/84937758871

U2 - 10.1016/j.physleta.2015.03.037

DO - 10.1016/j.physleta.2015.03.037

M3 - 文章

AN - SCOPUS:84937758871

SN - 0375-9601

VL - 379

SP - 1607

EP - 1611

JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 26-27

ER -

A new phase of ThC at high pressure predicted from a first-principles study

Abstract

Keywords

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