First-principles study of ground-state properties and high pressure behavior of ThO2

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	First-principles study of ground-state properties and high pressure behavior of ThO2
	Wang BT (Wang Bao-Tian) ; Shi HL (Shi Hongliang) ; Li WD (Li Wei-Dong) ; Zhang P (Zhang Ping)
刊名	journal of nuclear materials
	2010
卷号	399 期号:2-3 页码:181-188
关键词	ELASTIC PROPERTIES ACTINIDE DIOXIDES THORIUM-DIOXIDE SINGLE-CRYSTAL STABILITY
通讯作者	zhang, p, inst appl phys & computat math, lcp, pob 8009, beijing 100088, peoples r china. 电子邮箱地址: zhang_ping@iapcm.ac.cn
合作状况	国内
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.; submitted by 阎军 (yanj@red.semi.ac.cn) on 2010-06-18t14:26:30z no. of bitstreams: 1 first-principles study of ground-state properties and high pressure behavior of tho2.pdf: 796169 bytes, checksum: 99743634a88fb0618535067118a0ac8e (md5); approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-06-18t14:47:10z (gmt) no. of bitstreams: 1 first-principles study of ground-state properties and high pressure behavior of tho2.pdf: 796169 bytes, checksum: 99743634a88fb0618535067118a0ac8e (md5); made available in dspace on 2010-06-18t14:47:10z (gmt). no. of bitstreams: 1 first-principles study of ground-state properties and high pressure behavior of tho2.pdf: 796169 bytes, checksum: 99743634a88fb0618535067118a0ac8e (md5) previous issue date: 2010; this work was supported by the foundations for development of science and technology of china academy of engineering physics under grant no. 200980301037 and ncet of the ministry of education of china (grant no. ncet-08-0883).; 国内
学科主题	半导体物理
收录类别	SCI
资助信息	this work was supported by the foundations for development of science and technology of china academy of engineering physics under grant no. 200980301037 and ncet of the ministry of education of china (grant no. ncet-08-0883).
语种	英语
公开日期	2010-06-18 ; 2010-10-15
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/11337]
专题	半导体研究所_半导体超晶格国家重点实验室
推荐引用方式 GB/T 7714	Wang BT ,Shi HL ,Li WD ,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 BT ,Shi HL ,Li WD ,&Zhang P .(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 BT ,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.