Converged properties of clean metal surfaces by all-electron first-principles calculations

All-electron full-potential linearized augmented plane-wave calculations of the surface energy, work function, and interlayer spacings of close-packed metal surfaces are presented, in particular, for the free-electron-like metal surfaces, Mg(0 0 0 1) and Al(1 1 1), and for the transition metal surfaces, Ti(0 0 0 1), Cu(1 1 1), Pd(1 1 1), and Pt(1 1 1). We investigate the convergence of the surface energy as a function of the number of layers in the slab, using the Cu(1 1 1) surface as an example. The results show that the surface energy, as obtained using total energies of the slab and bulk from separate calculations, converges well with respect to the number of layers in the slab. Obviously, it is necessary that bulk and surface calculations are performed with the same high accuracy. Furthermore, we discuss the performance of the local-density and generalized gradient approximations for the exchange-correlation functional in describing the various surface properties.     

Density functional theory investigation of the structure of SO2 and SO3 on Cu(1 1 1) and Ni(1 1 1)

Density functional theory (DFT) slab calculations, mainly using the generalised gradient approximation, have been used to investigate the minimum energy structures of molecular SO₂ and SO₃ on Cu(1 1 1) and Ni(1 1 1) surfaces. On Ni(1 1 1) the optimal local adsorption structures are in close agreement with experimental results for both molecular species obtained using the X-ray standing wavefield technique, although for adsorbed SO₂ the energetic difference between two alternative lateral positions of the lying-down molecule on the surface is marginally significant. On Cu(1 1 1) the results for adsorbed SO₂, in particular, were sensitive to the DFT functional used in the calculations, but in all cases failed to reproduce the experimentally-established preference for adsorption with the molecular plane perpendicular to the surface. This result is discussed in the context of previously published DFT results for these species adsorbed on Cu(1 0 0). The optimal geometry found for SO₃ on Cu(1 1 1) is similar to that on Ni(1 1 1), providing agreement with experiment regarding the molecular orientation but not the adsorption site.     

Dynamical Running Mass of Quark in the Dyson-Schwinger Equation Approach

Based on the Dyson-Schwinger equations of QCD in the "rainbow" approximation, the fully dressed quarkpropagator Sf(p) is investigated, and then an algebraic parametrization form of the propagator is obtained as a solutionof the equations. The dressed quark amplitudes Af and Bf built up the fully dressed quark propagator and the dynamicalrunning masses Mf defined by Af and Bf for light quarks u, d and s are calculated, respectively. Using the predictedrunning masses Mf, quark condensates <0|q(0)q(0)|0> = -(0.255 GeV)a for u, d quarks, and <0|s s|0> = 0.8<0|q(0)q(0)]0)for s quark, and experimental pion decay constant fπ = 0.093 GeV, the masses of Goldstone bosons K, π, and η are alsoevaluated. The numerical results show that the masses of quarks are dependent on their momentum p2. The fully dressedquark amplitudes Af and Bf have correct behaviors which can be used for many purposes in our future researches onnonperturbative QCD.     

变加速动力学与舒适性问题

用变加速动力学的急动度(加加速度)概念,分析了车辆、电梯的乘座舒适性与高层钢结构建筑的风振舒适性问题.     

一类非线性常微分方程振荡解的渐近表示

在本文中,我们讨论了非线性常微分方程y"=a0|x|αy3 a1|x|βy2 α2|x|γy α3|x|δ振荡解的渐近表示．在这个方程中将α0,α,α1,β,α2,γ,α3,δ分别换成0,0,6,0,0,0,sgn(x),1就是著名的第一类Painleve方程,而将α0,α,α1,β,α2,γ,α3,δ分别换成2,0,0,0,sgn(x),1,α0,就是著名的第二类Painleve方程．当α0,α,α1,β,α2,γ,α3,δ分别换成-β/3γ,0,0,0,1/γ,1,α,0时,可用于组合KdV方程孤立子解的化简．     

有Edgeworth展式的分布的随机加权逼近的重对数律

本文研究了未知分布的逼近问题，利用随机加权法，给出了有Edgeworth展式的一类（未知）分布的模拟分布，证明了在一定条件下，模拟分布与未知分布的逼近精度达到O(n^-1√lnlnn），称之为随机加权逼近的重对数律。     

CRT显示器稳定性实验研究

用屏幕色度计对一台SONY-G520显示器的显色特性进行了测量,研究了其开机稳定性和短、中、长期内的色差及色度偏差。实验结果表明,开机后,显示器的亮度Y和色度x,y分别可在2h,30min和1h达到相对稳定状态,且在达到相对稳定后,在短、中、长期内的平均色差分别为0.0611,0.1469和1.2536CIELAB色差单位;在中期内,Y,x,y,L,a,b的平均偏差分别为0.0663,0.0008,0.0015,0.0695,0.4740和0.1766。通过对显示器稳定性的测量,为在对比度敏感测量和色貌模型、图像质量、图像感知模型评价等研究领域中用显示器进行实验研究奠定了基础。     

Al-Cu-Fe系初生准晶相凝固过程的电子显微分析

采用包括金相（OM），粉末X射线衍射（XRD），扫描电子显微镜（SEM）观察和透射电子显微（TEM）分析等方法，研究了铸态Al592.Cu36.8Fe3.0Si1.0合金（700℃保温2．5h后水淬）的显微组织及相组成。发现铸锭中存在4种相：准晶I相，τ3相（或φ相），θ－Al2Cu相和η－AlCu相，凝固过程可描述为：初生晶是准晶Ⅰ相；在保温过程中发生包晶或共晶反应（L＋i→τ3(或φ）或L→τ3（或φ）＋i)形成的τ3相（或φ相），呈微畴结构；而剩余液体水淬形成θ－Al2Cu相和η－AlCu 相。     

rried out. The Lagrange multipliers are

boundary conditions. A cell structure which is independent to the nodes is used to evaluate the integrals of EFG