高精度的非相对论与完全相对论密度泛函理论计算方法和程序

介绍非相对论与完全相对论密度泛函理论计算方法和相应的计算程序（ＮＲ／Ｒ－ＤＦＴ）的结构和功能。本程序是目前用密度泛函理论方法计算完全相对论总能量能达到最高精度的程序。利用本程序可以高精度地计算含重元素体系的总能量、分子轨道能级、原子化能、键合能、偶极矩，分析化学键性质等。     

一题多解

今天做一道题目,虽然不太难,但仔细钻研下去,竟获得很多种解法,这令我很兴奋.于是写下一时的感受,一一介绍这些解法.     

水平刻槽管壁面液体升膜非线性特性研究

水平刻槽管壁面升膜流动是一种低雷诺数流,低雷诺数流动的特点是惯性力与粘性力相比可以忽略不计,因此在求解Navier-Stokes方程时,常忽略对流项进行计算.本文通过采用一种级数解法,对含有对流项的Navier-Stokes方程进行逐级求解,分析不同雷诺数下含对流项的Navier-Stokes方程对速度解的影响.     

平稳环境中马氏链的不可约性

给出若单链X^→具π-不可约性，则环境空间中的平稳分布π-是遍历的．同时也指出在单链叉的状态空间有限的前提下，该单链是强常返的，从而推广了经典马氏链相应的结论．     

Behavior of an Extended Dislocation near an Elliptical Blunt Crack

The behavior of an extended dislocation near an elliptical blunt crack is investigated. The equilibrium separation between Shockley partials and the critical value of stacking fault energy for the formation of extended dislocations by dissociation reaction as well as the extended dislocation emission criterion are developed. The results show that the equilibrium separation increases as the extended dislocation tends to the blunt crack. If the stacking fault energy is comparable to the critical energy for dissociation in a perfect medium, complete dislocations can dissociate to form extended dislocations near the blunt crack. The critical stress intensity factor （SIF） for extended dislocation emission increases with the stacking fault energy and the curvature radius of the blunt crack tip. Moreover, the critical SIF for extended dislocation emission is far lower than the critical SIF for edge dislocation emission.     

A high-efficiency Brillouin fiber ring laser

A high-efficiency Brillouin fiber ring laser is demonstrated using the standard single-mode fiber. The laser exhibits a 3.6-mW threshold. The output power is 22 mW with 40-mW pump power, and the maximum optical-to-optical efficiency is 5570. The output is single wavelength with a 3-dB linewidth of 5 MHz, and the interval of center frequency between the laser and the pump light is 11 GHz （0.088 nm）. It is shown that the stimulated Brillouin scattering threshold of ring resonator is lower and the energy transfer efficiency is higher than those in fiber.     

PtnNim（n+m≤5, n, m≠0）团簇结构与性质的密度泛函理论研究

采用密度泛函理论（DFT）中B3LYP方法,在Lanl2dz水平下对PtnNim（n+m≤5, n,m≠0）团簇进行了结构优化,预测它们的基态几何结构,并对基态结构的平均结合能、磁性以及五个原子团簇的振动频率和光谱进行了分析。结果表明：PtnNim（n+m≤5, n,m≠0）团簇的基态结构趋向于立体结构,三个原子团簇的基态结构都为三角形,四个原子团簇的都为四面体,五个原子团簇都为船型;它们的磁矩分为两个阶段,两个到四个原子团簇的磁矩为2μB,五个原子团簇的磁矩突增到4μB,且五个原子团簇的9个振动模式都即具有红外活性又具有拉曼活性。     

SCANNING AUGER ELECTRON SPECTROSCOPIC INVESTIGATIONS OF MAGNETOSTRICTIVE NANOSCALE MULTILAYERS

The characterisation of thin magnetostrictive multilayers in the nanometerscale range [(4,5nmTb₄₀Fe₆₀/9nmFe)×100] demands a surface sensitive analytical technique. A suitable technique is scanning Auger Electron Spectroscopy (AES) to determine the elemental composition, the thickness, the presence of interdiffusion between thin layers, or the presence of contamination at interfaces.Auger sputter depth profiles are obtained by using Xe-Ion bombardment to etch the sample.Sample rotation during sputtering produces shallow craters, minimises roughening and enhances depth resolution. In addition, Auger maps of the craters are used to reveal the separated magnetostrictive Tb₄₀Fe₆₀ layers and soft magnetic Fe layers.     

无自旋交换弛豫原子自旋陀螺非线性特性实验研究

采用基于圆偏振探测光的光纤Sagnac原子自旋进动闭环检测技术,实验测试了无自旋交换弛豫(SERF)原子自旋陀螺在两种不同抽运状态下的角速度输入/输出特性,发现了SERF原子自旋陀螺输出的非线性现象。基于SERF原子自旋陀螺理论,建立了非线性响应模型并进行仿真研究,仿真结果与实验测试一致。研究表明:SERF原子自旋陀螺的非线性由原子内在相互作用决定,与总电子弛豫率R_(tot)密切相关。