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Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles
Wang BT (Wang Bao-Tian); Zhang P (Zhang Ping); Song HZ (Song Hongzhou); Shi HL (Shi Hongliang); Li DF (Li Dafang); Li WD (Li Wei-Dong); 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
Source PublicationJOURNAL OF NUCLEAR MATERIALS
Volume401Issue:1-3Pages:124-129
AbstractWe perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH2 and Th4H15) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th-H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH2 and Th4H15 are different due to their different hydrogen concentration. It is found that while in ThH2 about 1.5 electrons transfer from each Th atom to H, in Th4H15 the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH2 accords well with experiments. In addition we show that ThH2 in the fluorite phase is mechanically and dynamically unstable.
metadata_24国内
KeywordTh4h15 Thh2
Subject Area半导体物理
Funding OrganizationThis work was supported by the Foundations for Development of Science and Technology of China Academy of Engineering Physics under Grants No. 2009B0301037 and No. 2009A0102005 and NCET of the Ministry of Education of China (NCET-08-0883).
Indexed BySCI
Language英语
Date Available2010-07-18
Document Type期刊论文
Identifierhttp://ir.semi.ac.cn/handle/172111/11367
Collection半导体超晶格国家重点实验室
Corresponding AuthorZhang, 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
Recommended Citation
GB/T 7714
Wang BT ,Zhang P ,Song HZ ,et al. Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles[J]. JOURNAL OF NUCLEAR MATERIALS,2010,401(1-3):124-129.
APA Wang BT .,Zhang P .,Song HZ .,Shi HL .,Li DF .,...&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).Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles.JOURNAL OF NUCLEAR MATERIALS,401(1-3),124-129.
MLA Wang BT ,et al."Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles".JOURNAL OF NUCLEAR MATERIALS 401.1-3(2010):124-129.
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