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

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 A0.5B0.5 N (A, B = U, Np, and Pu) using the density functional theory +U method. It is found that in t...

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Bibliographic Details
Published in:Journal of applied physics 2017-09, Vol.122 (11)
Main Authors: Zhang, Yu-Juan, Zhou, Zhang-Jian, Lan, Jian-Hui, Bo, Tao, Ge, Chang-Chun, Chai, Zhi-Fang, Shi, Wei-Qun
Format: Article
Language:English
Subjects:
Applied physics
Bulk modulus
Density functional theory
Elastic properties
Electron states
Mechanical properties
Modulus of elasticity
Neptunium
Nuclear fuels
Plutonium
Poisson's ratio
Shear modulus
Stability criteria
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Summary: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 A0.5B0.5 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.
ISSN:0021-8979
1089-7550
DOI:10.1063/1.5000022