CuX(X=Al, Ga, In)分子的势能函数与稳定性的密度泛函研究

根据原子分子反应静力学原理导出了CuX(X=Al,Ga,In) 分子基态电子状态及其离解极限,并在B3LYP/LANL2DZ水平上计算了平衡几何、振动频率和解离能.利用Murrell-Sorbie 函数拟合出了解析势能函数,并计算出光谱参数和力常数.计算结果表明该分子体系是稳定存在的,其稳定性排序为 CuAl＞CuGa＞CuIn.     

具阻尼项的非线性波动方程的稳定集与不稳定集

本文利用势井理论讨论一类非线性波动方程的初边值问题 .我们构造其稳定集 W和不稳定集 V,证明了当初值属于 W时 ,对 β∈ R整体弱解存在并且利用乘子法得到当 β>0解的指数衰减估计 ;当初值属于 V时 ,而 β<0时 ,解将爆破     

(Ni0.81Fe0.19)1-xCrx作为种子层对NiFe/FeMn交换偏置的影响

采用一种新的种子层材料:(Ni081Fe019)1-xCrx,通过改变种子层中Cr原子的含量,使得在其上生长的NiFeFeMn双层膜的织构和晶粒尺寸产生极大的差异,系统研究了NiFeFeMn双层膜中FeMn晶粒尺寸和织构对交换偏置的影响.实验结果表明,在FeMn的γ相(111)织构较好的前提下,交换偏置场的大小与织构的差异没有关系;FeMn的晶粒尺寸对交换偏置场有很大影响,较小的反铁磁层晶粒对交换偏置场有利,过大的反铁磁层晶粒不利于交换偏置场.将(Ni081Fe019)05Cr05与传统的种子层材料Ta进 关键词： 交换偏置 晶粒尺寸 织构 种子层     

不倒翁的力学分析

从力学上对不倒翁进行了分析，得出了对其配重位置的限定条件及其微振动的周期公式。     

柱形分布的电荷产生的电势

将无限长线电荷看成二维平面上的一个“源”,利用电势叠加原理计算了无限长柱形均匀分布的电荷产生的电势.这些柱体的截面电荷分布包括可解析表示和不可求解表示两种,后者可以通过数值计算给出结果.因此这种方法实际上可以计算任意截面柱形电荷分布的电势.通过计算,展示了各种电荷分布所产生电场的特性和共同特征.     

导体壳内外的电场彼此独立的简易证明

本文提供了一种证明导体壳的内外电场彼此独立的简易方法.     

Phonon density of states of ann-component alloy

We have generalized the coherent potential approximation (CPA) of Tripathi and Behera to the case of ann-component alloy. It is seen that then-component CPA density of states reproduces the binary, ternary quartenary alloys etc when the appropriate limits are adopted.     

VOn±(n=0,1,2)的势能函数与光谱常数研究

用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VO^n±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:⁴Σ(VO^2-), ³Σ(VO^-), ⁴Σ(VO), ³Σ(VO⁺)和²Σ(VO²⁺). 其中VO^2-和VO²⁺的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO^2-和VO²⁺分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响. 关键词： 分子离子 密度泛函理论 势能函数 能级     

Velocity spectrum for non-Markovian Brownian motion in a periodic potential

Non-Markovian Brownian motion in a periodic potential is studied by means of an electronic analogue simulator. Velocity spectra, the Fourier transforms of velocity autocorrelation functions, are obtained for three types of random force, that is, a white noise, an Ornstein—Uhlenbeck process, and a quasimonochromatic noise. The analogue results are in good agreement both with theoretical ones calculated with the use of a matrix-continued-fraction method, and with the results of digital simulations. An unexpected extra peak in the velocity spectrum is observed for Ornstein-Uhlenbeck noise with large correlation time. The peak is attributed to a slow oscillatory motion of the Brownian particle as it moves back and forth over several lattice spaces. Its relationship to an approximate Langevin equation is discussed.     

Experience Gained Using Second-Moment Closure Modeling for Transitional Flows Due to Boundary Layer Separation

This paper presents detailed information on the experience gained during the attempts to model a set of transitional flows due to boundary layer separation. These flows are developed on a flat plate with a semi-circular leading edge and they have been coded by the ERCOFTAC Special Interest Group on Transition, as T3L flows. Different freestream velocities and turbulence intensities configure these transitional flows and, by consequence, govern the transition mechanism, resulting in larger or smaller transitional regions. The modeling of the T3L flows has been performed by adopting a low-Reynolds number second-moment closure turbulence model. The results showed satisfactory agreement with the experimental measurements, although some difficulties regarding successful convergence have been faced. The final conclusion is that turbulence modeling can present quite accurate results for transitional flows without any additional use of ad-hoc modifications or additional equations based on various transition models and intermittency transport modeling.