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First-principles investigations on the anisotropic elasticity and thermodynamic properties of U3Si2–Al
RSC Advances ( IF 3.9 ) Pub Date : 2020-9-22 , DOI: 10.1039/d0ra07374a Xinyu Chen 1, 2 , Yanqing Qin 2 , Diwei Shi 3 , Yaolin Guo 2 , Moran Bu 2 , Tao Yan 2 , Jiexi Song 4 , Guoquan Liu 1 , Yiming Zhang 2 , Shiyu Du 2
RSC Advances ( IF 3.9 ) Pub Date : 2020-9-22 , DOI: 10.1039/d0ra07374a Xinyu Chen 1, 2 , Yanqing Qin 2 , Diwei Shi 3 , Yaolin Guo 2 , Moran Bu 2 , Tao Yan 2 , Jiexi Song 4 , Guoquan Liu 1 , Yiming Zhang 2 , Shiyu Du 2
Affiliation
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U3Si2 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 U3Si2 nuclear fuel are calculated on the basis of first principles. Through the phonon dispersion curves, two kinetic stable structures sub-U3Si1.5Al0.5 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-U3Si1.5Al0.5 formed by Al alloying in U3Si2 maintains a higher mechanical isotropy, while sub-U2.5Si2Al0.5(I) shows higher mechanical anisotropy, which is consistent with the value of Au. The calculation result shows that the lattice thermal conductivity of sub-U3Si1.5Al0.5 and sub-U2.5Si2Al0.5(I) after alloying exhibits high isotropy as the temperature increases.
中文翻译：
U3Si2-Al各向异性弹性和热力学性质的第一性原理研究
U 3 Si 2已作为一种新型核燃料进行了测试，Al 已被证明可以提高其抗氧化性。然而，没有关于其各向异性机械和热性能的研究。基于第一原理计算铝合金U 3 Si 2核燃料的力学和热学性能。通过声子色散曲线，筛选出两个动力学稳定结构sub-U 3 Si 1.5 Al 0.5和sub-U 2.5 Si 2 Al 0.5 (I)。发现这两种化合物合金化后的韧性与U 3 Si相比有显着提高2 . 三维杨氏模量表明，在U 3 Si 2中Al合金化形成的sub-U 3 Si 1.5 Al 0.5保持较高的机械各向同性，而sub-U 2.5 Si 2 Al 0.5 (I)表现出较高的机械各向异性，这与A u的值一致。计算结果表明，合金化后sub-U 3 Si 1.5 Al 0.5和sub-U 2.5 Si 2 Al 0.5 (I)的晶格热导率随着温度的升高呈现出较高的各向同性。
更新日期：2020-09-22
中文翻译：
U3Si2-Al各向异性弹性和热力学性质的第一性原理研究
U 3 Si 2已作为一种新型核燃料进行了测试，Al 已被证明可以提高其抗氧化性。然而，没有关于其各向异性机械和热性能的研究。基于第一原理计算铝合金U 3 Si 2核燃料的力学和热学性能。通过声子色散曲线，筛选出两个动力学稳定结构sub-U 3 Si 1.5 Al 0.5和sub-U 2.5 Si 2 Al 0.5 (I)。发现这两种化合物合金化后的韧性与U 3 Si相比有显着提高2 . 三维杨氏模量表明，在U 3 Si 2中Al合金化形成的sub-U 3 Si 1.5 Al 0.5保持较高的机械各向同性，而sub-U 2.5 Si 2 Al 0.5 (I)表现出较高的机械各向异性，这与A u的值一致。计算结果表明，合金化后sub-U 3 Si 1.5 Al 0.5和sub-U 2.5 Si 2 Al 0.5 (I)的晶格热导率随着温度的升高呈现出较高的各向同性。
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