Electronic structures, mechanical and thermodynamic properties of ThN   from first-principles calculations

doi:10.1016/j.jnucmat.2010.11.007

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	Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations
	Lu, Yong ; Li, Da-Fang ; Wang, Bao-Tian ; Li, Rong-Wu ; Zhang, Ping
刊名	journal of nuclear materials
	2011
关键词	GENERALIZED GRADIENT APPROXIMATION DENSITY-FUNCTIONAL CALCULATIONS ELASTIC-CONSTANTS THORIUM NITRIDE ACTINIDE POTENTIALS CRYSTALS METALS
DOI	10.1016/j.jnucmat.2010.11.007
英文摘要	Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory. The calculated electronic structure indicates the important contributions of Th 6d and 5f states to the Fermi-level electron occupation. Through Bader analysis it is found that the effective valencies in ThN can be represented as Th(+1.82) N(-1.82). Elastic constant calculations show that ThN is mechanically stable and elastically anisotropic. Furthermore, the melting curve of ThN is presented up to 120 GPa. Based on the phonon dispersion data, our calculated specific heat capacities including both lattice and conduction electron contributions agree well with experimental results in a wide range of temperature. (C) 2010 Elsevier B.V. All rights reserved.; Materials Science, Multidisciplinary; Nuclear Science & Technology; Mining & Mineral Processing; SCI(E); EI; 10; ARTICLE; 2; 136-141; 408
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/243207]
专题	工学院
推荐引用方式 GB/T 7714	Lu, Yong,Li, Da-Fang,Wang, Bao-Tian,et al. Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations[J]. journal of nuclear materials,2011.
APA	Lu, Yong,Li, Da-Fang,Wang, Bao-Tian,Li, Rong-Wu,&Zhang, Ping.(2011).Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations.journal of nuclear materials.
MLA	Lu, Yong,et al."Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations".journal of nuclear materials (2011).