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

文献类型：期刊论文

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作者Wang BT (Wang Bao-Tian); Shi HL (Shi Hongliang); Li WD (Li Wei-Dong); Zhang P (Zhang Ping); 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
刊名journal of nuclear materials ; JOURNAL OF NUCLEAR MATERIALS
出版日期2010 ; 2010
卷号399期号:2-3页码:181-188
关键词ELASTIC PROPERTIES Elastic Properties Actinide Dioxides Thorium-dioxide Single-crystal Stability 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.; 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 ; 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 ; 英语
资助机构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).
公开日期2010-06-18 ; 2010-06-18 ; 2010-10-15
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
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
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, First-principles study of ground-state properties and high pressure behavior of ThO2[J]. journal of nuclear materials, JOURNAL OF NUCLEAR MATERIALS,2010, 2010,399, 399(2-3):181-188, 181-188.
APA Wang BT ,Shi HL ,Li WD ,Zhang P ,&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.(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.

入库方式： OAI收割

来源：半导体研究所

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