Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides

doi:10.1063/1.5000022

	Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides
	Lan JH(蓝建慧); Zhou, ZJ; Zhang, YJ; Shi, WQ; Chai, ZF; Ge, CC; Bo, T; Lan, JH; Shi WQ(石伟群); Chai ZF(柴之芳)
刊名	JOURNAL OF APPLIED PHYSICS
	2017
卷号	122 期号:11 页码:115109
ISSN号	0021-8979
DOI	10.1063/1.5000022
文献子类	Article
英文摘要	Actinide mononitrides as a promising advanced nuclear fuel have recently earned much attention. We herein studied the electronic and mechanical properties of the ternary actinide mixed mononitrides A(0.5)B(0.5)N (A, B = U, Np, and Pu) using the density functional theory +U method. It is found that in the studied ternary mixed mononitrides, the 5f electronic states of all actinide atoms maintain the local electronic character and do not overlap with each other. Compared with their corresponding binary mononitrides, the U-N bond becomes more ionic, where the Np-N and Pu-N bonds become more covalent in ternary actinide mixed mononitrides. The mechanical properties (such as bulk and shear moduli, Young's modulus, and Poisson's ratio) of three ternary actinide (U-Pu) mononitrides are found to be similar to that of their corresponding binary actinide mononitrides and thus are expected not to misbehave with actinide mononitrides in respect of mechanics. In addition, all the three ternary actinide mononitrides have no imaginary frequencies in their vibration curves and correspondingly satisfy the stability criteria for elastic constants of tetragonal structures. Published by AIP Publishing.
电子版国际标准刊号	1089-7550
WOS关键词	MONONITRIDE NUCLEAR-FUELS ; URANIUM MONONITRIDE ; 1ST PRINCIPLES ; 5F ELECTRONS ; 1ST-PRINCIPLES ; STABILITY ; PLUTONIUM ; PRESSURE ; SIMULATION ; GGA
WOS研究方向	Physics
语种	英语
WOS记录号	WOS:000411459800030
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/284797]
专题	高能物理研究所_多学科研究中心
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Lan JH,Zhou, ZJ,Zhang, YJ,et al. Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides[J]. JOURNAL OF APPLIED PHYSICS,2017,122(11):115109.
APA	蓝建慧.,Zhou, ZJ.,Zhang, YJ.,Shi, WQ.,Chai, ZF.,...&薄涛.(2017).Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides.JOURNAL OF APPLIED PHYSICS,122(11),115109.
MLA	蓝建慧,et al."Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides".JOURNAL OF APPLIED PHYSICS 122.11(2017):115109.