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First-principles calculations based on density functional theory corrected by Hubbard parameter U(DFT+U) are applied to the study on the co-adsorption of O2 and H_2O molecules to α-U(110) surface. The calculation results show that DFT+U method with Ueff= 1.5 e V can yield the experimental results of lattice constant and elastic modulus of α-uranium bulk well. Of all 7 low index surfaces of α-uranium, the(001) surface is the most stable with lowest surface energy while the(110) surface possesses the strongest activity with the highest surface energy. The adsorptions of O_2 and H_2O molecules are investigated separated. The O_2 dissociates spontaneously in all initial configurations. For the adsorption of H_2O molecule,both molecular and dissociative adsorptionsoccur. Through calculations of co-adsorption, it can be confirmed that the inhibition effect of O_2 on the corrosion of uranium by water vapor originates from the preferential adsorption mechanism,while the consumption of H atoms by O atoms exerted little influence on the corrosion of uranium. 相似文献
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本文研究了含吸收的纳米涂层对铁薄膜的磁光克尔效应的影响.利用厚度仅为30 nm的吸收涂层硅实现了铁薄膜纵向和横向克尔效应的增强.660 nm波长处的纵向克尔转角的最大增强系数为1.46,对应涂层厚度为9nm,基于等效折射率模型,我们对纵向克尔转角进行了拟合,拟合结果可以很好的匹配实验.同时,铁薄膜的横向克尔效应也得到了增强,最大增强系数为9.43. 相似文献
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