过渡金属掺杂的g-GaN吸附Cl2和CO气体分子的第一性原理研究

基于密度泛函理论的第一性原理计算, 系统研究了类石墨烯氮化镓(g-GaN)和掺杂过渡金属原子(TM)的 g-GaN 对 Cl₂和CO气体分子的吸附行为。结果表明, Cl₂和 CO在本征 g-GaN上的吸附均为物理吸附, 2个体系的吸附能均为正值, 表明体系不稳定。相反, Cl₂和 CO在 Fe和 Co掺杂的 g-GaN上吸附时的吸附能为负值, 且吸附能较小, 表明吸附体系稳定。通过分析态密度、电荷密度差和能带结构等性质, 可以得出结论:过渡金属原子的引入能有效增强气体分子与 g-GaN之间的相互作用。     

Evolution of defects and deformation mechanisms in different tensile directions of solidified lamellar Ti-Al alloy

Two-phase γ-TiAl/α₂-Ti₃Al lamellar intermetallics have attracted considerable attention because of their excellent strength and plasticity. However, the exact deformation mechanisms remain to be investigated. In this paper, a solidified lamellar Ti-Al alloy with lamellar orientation at 0°, 17°, and 73° with respect to the loading direction was stretched by utilizing molecular dynamics (MD) simulations. The results show that the mechanical properties of the sample are considerably influenced by solidified defects and tensile directions. The structure deformation and fracture were primarily attributed to an intrinsic stacking fault (ISF) accompanied by the nucleated Shockley dislocation, and the adjacent extrinsic stacking fault (ESF) and ISF formed by solidification tend to form large HCP structures during the tensile process loading at 73°. Moreover, cleavage cracking easily occurs on the γ/α₂ interface under tensile deformation. The fracture loading mechanism at 17° is grain boundary slide whereas, at 73° and 0°, the dislocation piles up to form a dislocation junction.     

过渡金属掺杂的g-GaN吸附Cl2和CO气体分子的第一性原理研究

基于密度泛函理论的第一性原理计算,系统研究了类石墨烯氮化镓(g-GaN)和掺杂过渡金属原子(TM)的g-GaN对Cl₂和CO气体分子的吸附行为。结果表明,Cl₂和CO在本征g-GaN上的吸附均为物理吸附,2个体系的吸附能均为正值,表明体系不稳定。相反,Cl₂和CO在Fe和Co掺杂的g-GaN上吸附时的吸附能为负值,且吸附能较小,表明吸附体系稳定。通过分析态密度、电荷密度差和能带结构等性质,可以得出结论：过渡金属原子的引入能有效增强气体分子与g-GaN之间的相互作用。     

右删失长度偏差数据分位数差的非参数估计

利用长度偏差数据所特有的辅助信息,对带右删失的长度偏差数据的分位数差提出了一种新的非参数估计.该方法提高了估计的有效性,所得的估计量形式简洁,便于计算.同时,本文用经验过程理论建立了该分位数差估计的相合性及渐近正态性,并给出方差估计的重抽样方法.本文还通过数值模拟考察了该估计量在有限样本下的表现,并将其应用到一个关于老年痴呆的实际数据中.     

左截断右删失数据下光滑分布函数估计效率

研究了左截断右删失数据下光滑分布函数估计,并获得了其渐近性质.在MSE意义下,给出了光滑分布函数估计与经验估计(即乘积限估计)的相对亏量,证明了在一定的条件下,光滑分布估计要优于经验分布估计,并通过模拟说明了光滑分布函数估计比乘积限估计更加有效.