Phase transition and thermodynamics of thorium from first-principles calculations

IMR OpenIR

	Phase transition and thermodynamics of thorium from first-principles calculations; Phase transition and thermodynamics of thorium from first-principles calculations
	C. E. Hu; Z. Y. Zeng; L. Zhang; X. R. Chen; L. C. Cai
	2010 ; 2010
发表期刊	Solid State Communications ; Solid State Communications
ISSN	0038-1098 ; 0038-1098
卷号	150 期号:9-10 页码:393-398
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.; 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.
部门归属	[hu, cui-e; zeng, zhao-yi; chen, xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [hu, cui-e; zeng, zhao-yi; zhang, lin; cai, ling-cang] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;cuiehu@126.com x.r.chen@tom.com ; [hu, cui-e; zeng, zhao-yi; chen, xiang-rong] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [hu, cui-e; zeng, zhao-yi; zhang, lin; cai, ling-cang] china acad engn phys, inst fluid phys, natl key lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;cuiehu@126.com x.r.chen@tom.com
关键词	Thorium Thorium Phase Transition Phase Transition Thermodynamics Thermodynamics Density Functional Theory Density Functional Theory Crystal-structure Crystal-structure Electronic-structure Electronic-structure Elastic-constants Elastic-constants Light Light Actinides Actinides Metal Metal Spectrum Spectrum Elements Elements Uranium Uranium Gpa Gpa Th Th
URL	查看原文 ; 查看原文
WOS记录号	WOS:000275520000004 ; WOS:000275520000004
引用统计	被引频次：10[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31155
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. E. Hu,Z. Y. Zeng,L. Zhang,et al. Phase transition and thermodynamics of thorium from first-principles calculations, Phase transition and thermodynamics of thorium from first-principles calculations[J]. Solid State Communications, Solid State Communications,2010, 2010,150, 150(9-10):393-398, 393-398.
APA	C. E. Hu,Z. Y. Zeng,L. Zhang,X. R. Chen,&L. C. Cai.(2010).Phase transition and thermodynamics of thorium from first-principles calculations.Solid State Communications,150(9-10),393-398.
MLA	C. E. Hu,et al."Phase transition and thermodynamics of thorium from first-principles calculations".Solid State Communications 150.9-10(2010):393-398.