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	First-principles study of ground-state properties and high pressure behavior of tho2
	Wang, Bao-Tian1,2,3; Shi, Hongliang1,4; Li, Wei-Dong2,3; Zhang, Ping1
刊名	Journal of nuclear materials
	2010-04-30
卷号	399期号:2-3页码:181-188
ISSN号	0022-3115
DOI	10.1016/j.jnucmat.2010.01.017
通讯作者	Zhang, ping(zhang_ping@iapcm.ac.cn)
英文摘要	The mechanical properties, electronic structure and phonon dispersion of ground state tho2 as well as the structure behavior up to 240 gpa are studied using first-principles density-functional theory. our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of tho2 are mechanically stable. the bulk modulus, shear modulus, and young's modulus of cotunnite tho2 are all smaller by approximately 25% compared with those of fluorite tho2. the poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite tho2 is 22.4 gpa. the electronic structure and bonding nature of fluorite tho2 are fully analyzed, and show that the th-o bond displays a mixed ionic/covalent character. the phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 gpa, consistent with recent experimental measurement by ldiri et al. [1]. for the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 gpa. crown copyright (c) 2010 published by elsevier b.v. all rights reserved.
WOS关键词	ELASTIC PROPERTIES ; ACTINIDE DIOXIDES ; THORIUM-DIOXIDE ; SINGLE-CRYSTAL ; STABILITY
WOS研究方向	Materials Science ; Nuclear Science & Technology ; Mining & Mineral Processing
WOS类目	Materials Science, Multidisciplinary ; Nuclear Science & Technology ; Mining & Mineral Processing
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000278159500008
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2428034
专题	半导体研究所
通讯作者	Zhang, Ping
作者单位	1.Inst Appl Phys & Computat Math, LCP, Beijing 100088, Peoples R China 2.Shanxi Univ, Inst Theoret Phys, Taiyuan 030006, Peoples R China 3.Shanxi Univ, Dept Phys, Taiyuan 030006, Peoples R China 4.Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China
推荐引用方式 GB/T 7714	Wang, Bao-Tian,Shi, Hongliang,Li, Wei-Dong,et al. First-principles study of ground-state properties and high pressure behavior of tho2[J]. Journal of nuclear materials,2010,399(2-3):181-188.
APA	Wang, Bao-Tian,Shi, Hongliang,Li, Wei-Dong,&Zhang, Ping.(2010).First-principles study of ground-state properties and high pressure behavior of tho2.Journal of nuclear materials,399(2-3),181-188.
MLA	Wang, Bao-Tian,et al."First-principles study of ground-state properties and high pressure behavior of tho2".Journal of nuclear materials 399.2-3(2010):181-188.

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