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

doi:10.1039/d0ra07374a

	First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2-Al
	Chen, Xinyu 1,2; Qin, Yanqing 2; Shi, Diwei3 ; Guo, Yaolin 2; Bu, Moran 2; Yan, Tao 2; Song, Jiexi 4; Liu, Guoquan 1; Zhang, Yiming ; Du, Shiyu 2
	2020-09-27
发表期刊	RSC ADVANCES
卷号	10 期号:58 页码:35049-35056
DOI	10.1039/d0ra07374a
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.
收录类别	SCI ; SCIE ; EI
语种	英语
资助项目	National Natural Science Foundation of China[51872302][21875271] ; National Key Research and Development Program of China[2016YFB0700100] ; Key Research and Development Program of Zhejiang Province[2019C01060]
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000573815400008
出版者	ROYAL SOC CHEMISTRY
引用统计
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/123532
专题	物质科学与技术学院_博士生
通讯作者	Liu, Guoquan; Zhang, Yiming; Du, Shiyu
作者单位	1.Hebei Univ Sci & Technol, Sch Sci, Shijiazhuang 050018, Hebei, Peoples R China; 2.Chinese Acad Sci, Ningbo Inst Ind Technol & Engn, Engn Lab Nucl Energy Mat, 1219 Zhongguan West Rd, Ningbo 315201, Zhejiang, Peoples R China; 3.ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 201210, Peoples R China; 4.Northwestern Polytech Univ, Dept Appl Phys, Xian 710072, 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.