Low-compressibility and hard material carbon nitride imide C2N2(NH): First principles calculations

First principles calculations are performed to investigate the structural, mechanical, and electronic properties of C₂N₂(NH). Our calculated lattice parameters are in good agreement with the experimental data and previous theoretical values. Orthorhombic C₂N₂(NH) phase is found to be mechanically stable at an ambient pressure. Based on the calculated bulk modulus and shear modulus of polycrystalline aggregate, C₂N₂(NH) can be regarded as a potential candidate of ultra-incompressible and hard material. Furthermore, the elastic anisotropy and Debye temperatures are also discussed by investigating the elastic constants and moduli. Density of states and electronic localization function analysis show that the strong C-N covalent bond in CN₄ tetrahedron is the main driving force for the high bulk and shear moduli as well as small Poisson's ratio of C₂N₂(NH).     

Remarks on the solution of extended Stokes' problems

The analytical solutions of first and second Stokes' problems are discussed, for infinite and finite-depth flows of a Newtonian fluid in planar geometries. Problems arising from the motion of the wall as a whole (one-dimensional flows) as well as of only one half of the wall (two-dimensional) are solved and the wall stresses are evaluated.The solutions are written in real form. In many cases, they improve the ones in literature, leading to simpler mathematical forms of velocities and stresses. The numerical computation of the solutions is performed by using recurrence relations and elementary integrals, in order to avoid the evaluation of integrals of rapidly oscillating functions.The main physical features of the solutions are also discussed. In particular, the steady-state solutions of the second Stokes' problems are analyzed by separating their “in phase” and “in quadrature” components, with respect to the wall motion. By using this approach, stagnation points have been found in infinite-depth flows.     

Ti和Al共掺杂ZnS的电子结构和光学性质

基于密度泛函理论的第一性原理研究Ti和Al单掺杂和(Ti,Al)共掺杂ZnS的能带结构、电子态密度分布、介电函数、光学吸收系数,分析了掺杂后电子结构与光学性质的变化.计算结果表明:掺杂后禁带中引入了新的杂质能级,费米能级进入导带.掺杂改变了ZnS晶体的导电特性,使它表现出金属特性,导电性能增强;与纯净ZnS相比,Ti单掺杂和(Ti,Al)共掺杂ZnS的吸收边均出现明显的红移,且在1.79eV左右出现了一个新峰;而Al单掺杂ZnS的吸收边则发生明显的蓝移,且不产生新的吸收峰.     

BaHf0.5Ti0.5O3电子结构与光学性质的第一性原理研究

基于密度泛函理论体系下的广义梯度近似（GGA）,利用第一性原理方法研究了BaHf0.5Ti0.5O3的电子结构和光学性质．计算结果表明,BaHf0.5Ti0.5O3是一种间隙的半导体材料,其导带底主要由Ba、Hf和Ti的d态电子构成,价带顶则主要由O的p态、Hf 和Ti的d态电子构成;理论计算的介电函数最高峰的峰位与实验结果吻合较好,相对误差小于4%;吸收系数最大峰值为2.43×105cm-1,且吸收主要集中在低能区,静态折射率为2.01,能量损失峰出现在13.24eV处．研究结果为BaHf0.5Ti0.5O3光电材料设计与应用提供了理论依据．     

偶极子声源在径向厚度有限的模拟地层井孔中激发的声场

利用实轴积分法对偶极子声源在径向厚度有限的模拟地层井孔中激发的声场进行了数值模拟,考察了不同声源、源距、模拟地层半径和最外层吸声介质对井内声场的影响。数值计算结果表明:对于偶极子声源,如果模拟地层为声速较低的泥岩,无论最外层吸声介质为流体还是固体,在源距为3.0～4.064 m时,模拟地层半径为1.2 m就能保证刻度井中的"初至波"不受模拟地层外边界的影响;若要使声波全波列的主要部分不受该界面的影响,则模拟地层的半径需要更大;如果模拟地层为声速很高的白云岩,最外层吸声材料宜使用声阻抗合适的固体介质,即使这样,模拟地层半径还需达到2.6 m。这些结果可为模块地层声速刻度井的构建提供理论参考。     

首达渗流中关于lim{(N_(on))/n}(n→∞)的一个结果

在二维首达渗流中,设边上通过时间的分布为F（x）,首达时a_（on）的轨道（route）的最短长度为N_（on）,人们猜测存在.本文对F（0）<1/2的情形,就一类特殊的分布证明此猜想成立.     

一阶导数光谱法测定食用植物油中桐油掺混的研究

本文建立花生油、豆油、菜籽油、棕榈油、茶油和食用调和油（由菜籽油、花生油和芝麻油组成）等食用植物油中桐油掺混的一阶导数光谱定性定量测定方法。桐油的一阶导数光谱特征是：２９１３、２７８３和２６６４ｎｍ处各有一峰谷，２８４１、２７１５和２６０７ｎｍ处各有一峰顶。２９１３ｎｍ处的（ΔＥ１％１ｃｍ／Δλ）值为－１０３×１０３。当食用植物油的桐油掺率低至０１％，桐油的上述光谱特征仍然明显存在，波长的改变值≤０７ｎｍ。桐油掺混率的检出限＜０１％。     

Advection and dispersion in time and space

Previous work showed how moving particles that rest along their trajectory lead to time-nonlocal advection–dispersion equations. If the waiting times have infinite mean, the model equation contains a fractional time derivative of order between 0 and 1. In this article, we develop a new advection–dispersion equation with an additional fractional time derivative of order between 1 and 2. Solutions to the equation are obtained by subordination. The form of the time derivative is related to the probability distribution of particle waiting times and the subordinator is given as the first passage time density of the waiting time process which is computed explicitly.     

First-principles study of field emission properties of gas adsorption on the carbon nanotubes

Carbon-containing gases usually present when preparing carbon nanotubes, and can affect the field emission of carbon nanotubes. Water vapor is also an important kind of gas for field emission, concerned by both experimental and theoretical studies. Under strong electric field, the gas molecules may be decomposed to radicals. Using DMol3 code based on density-functional theory, we calculated the adsorption of the gas molecules CH₄, CO and H₂O and the CH₃ and OH radicals under emission conditions. We found that the H₂O and the methyl have advantages to field emission and the CH₄, CO and the hydroxyl have disadvantages. The results of H₂O and CO are consistent with experiments, and the enhancement of current by CH₄ in the experiment may be due to the methyl decomposed from the CH₄.     

关于迭代Tikhonov正则化的最优正则参数选取

本文讨论了算子和右端都近似给定的第一类算子方程的迭代Ｔｉｋｈｏｎｏｖ正则化，给出了不依赖于准确解的任何信息但能得到最优收敛阶的正则参数选取法。