Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

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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)
刊名	journal of nuclear materials
	2010
卷号	401 期号:1-3 页码:124-129
关键词	TH4H15 THH2
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	we 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.; submitted by 阎军 (yanj@red.semi.ac.cn) on 2010-07-18t13:37:05z no. of bitstreams: 1 structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles.pdf: 1156944 bytes, checksum: f4ec94b102aebde2cfacf3eecc82e836 (md5); approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-07-18t13:55:36z (gmt) no. of bitstreams: 1 structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles.pdf: 1156944 bytes, checksum: f4ec94b102aebde2cfacf3eecc82e836 (md5); made available in dspace on 2010-07-18t13:55:36z (gmt). no. of bitstreams: 1 structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles.pdf: 1156944 bytes, checksum: f4ec94b102aebde2cfacf3eecc82e836 (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 grants no. 2009b0301037 and no. 2009a0102005 and ncet of the ministry of education of china (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 grants no. 2009b0301037 and no. 2009a0102005 and ncet of the ministry of education of china (ncet-08-0883).
语种	英语
公开日期	2010-07-18 ; 2010-10-15
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/11367]
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 ,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 ,&Li WD .(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.