Theoretical investigation on electronic and mechanical properties of ternary actinide (U, Np, Pu) nitrides
文献类型：期刊论文
| 作者 | 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)
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| 刊名 | JOURNAL OF APPLIED PHYSICS
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| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：高能物理研究所
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