Phase transition and thermodynamics of thorium from first-principles calculations

被引：12

作者：

Hu, Cui-E ^{[1
,2
]}

Zeng, Zhao-Yi ^{[1
,2
]}

Zhang, Lin ^{[2
]}

Chen, Xiang-Rong ^{[1
,3
]}

Cai, Ling-Cang ^{[2
]}

机构：

[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

[2] China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys Res, Mianyang 621900, Peoples R China

[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2010年 / 150卷 / 9-10期

基金：

中国国家自然科学基金;

关键词：

Thorium; Phase transition; Thermodynamics; Density functional theory; CRYSTAL-STRUCTURE; ELECTRONIC-STRUCTURE; ELASTIC-CONSTANTS; LIGHT ACTINIDES; METAL; SPECTRUM; ELEMENTS; URANIUM; GPA; TH;

D O I：

10.1016/j.ssc.2009.11.042

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We report on the first-principles study of the phase transition and thermodynamic properties of the thorium metal (Th) within the framework of quasiharmonic approximation. The structural properties of Th under pressure are well reproduced. It is found that the fcc-bct phase transition occurs at 70 GPa. Based on our calculated phonon dispersion curve that is in good agreement with experiment, the thermal equation of state and thermodynamic properties, such as thermal pressure, heat capacity and entropy are obtained. All the properties of Th under high pressure and high temperature are predicted successfully. (C) 2009 Elsevier Ltd. All rights reserved.

引用

页码：393 / 398

页数：6

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