First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2-Al

doi:10.1039/d0ra07374a

CORC > 宁波材料技术与工程研究所 > 中国科学院宁波材料技术与工程研究所 > 2020专题

	First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2-Al
	Chen, Xinyu ; Qin, Yanqing ; Shi, Diwei ; Guo, Yaolin ; Bu, Moran ; Yan, Tao ; Song, Jiexi ; Liu, Guoquan ; Zhang, Yiming ; Du, Shiyu
刊名	RSC ADVANCES
	2020
卷号	10 期号:58 页码:35049-35056
关键词	INITIO MOLECULAR-DYNAMICS THERMOPHYSICAL PROPERTIES FUEL TRANSITION STABILITY BEHAVIOR U3SI2/AL
DOI	10.1039/d0ra07374a
英文摘要	U(3)Si(2)has been tested as a new type of nuclear fuel, and Al has been proven to improve its oxidation resistance. However, there is no research on its anisotropic mechanical and thermal properties. The mechanical and thermal properties of Al-alloyed U(3)Si(2)nuclear fuel are calculated on the basis of first principles. Through the phonon dispersion curves, two kinetic stable structures sub-U(3)Si(1.5)Al(0.5)and sub-U2.5Si2Al0.5(I) are screened out. It is found that the toughness of these two compounds after alloying are significantly improved compared to U3Si2. The three-dimensional Young's modulus shows that, the sub-U(3)Si(1.5)Al(0.5)formed by Al alloying in U(3)Si(2)maintains a higher mechanical isotropy, while sub-U2.5Si2Al0.5(I) shows higher mechanical anisotropy, which is consistent with the value ofA(u). The calculation result shows that the lattice thermal conductivity of sub-U(3)Si(1.5)Al(0.5)and sub-U2.5Si2Al0.5(I) after alloying exhibits high isotropy as the temperature increases.
学科主题	Chemistry
内容类型	期刊论文
源URL	[http://ir.nimte.ac.cn/handle/174433/20481]
专题	2020专题
作者单位	1.Zhang, YM 2.Liu, GQ (corresponding author), Hebei Univ Sci & Technol, Sch Sci, Shijiazhuang 050018, Hebei, Peoples R China. 3.Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Ind Technol & Engn, Engn Lab Nucl Energy Mat, 1219 Zhongguan West Rd, Ningbo 315201, Zhejiang, Peoples R China.
推荐引用方式 GB/T 7714	Chen, Xinyu,Qin, Yanqing,Shi, Diwei,et al. First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2-Al[J]. RSC ADVANCES,2020,10(58):35049-35056.
APA	Chen, Xinyu.,Qin, Yanqing.,Shi, Diwei.,Guo, Yaolin.,Bu, Moran.,...&Du, Shiyu.(2020).First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2-Al.RSC ADVANCES,10(58),35049-35056.
MLA	Chen, Xinyu,et al."First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2-Al".RSC ADVANCES 10.58(2020):35049-35056.