用改进嵌入原子法计算Cu晶体的表面能

用改进嵌入原子法(MEAM)计算了Cu晶体12个晶面的表面能.结果表明，密排面(111)的表面能最小.其他晶面的表面能随其晶面与(111)晶面夹角的增加而增加，据此可以粗略地估计各晶面表面能的相对大小.给出的几何结构因子的确定方法及结果可以直接用于计算其他面心立方晶体的表面能及其他特性.在Cu,Ag等面心立方薄膜中出现(111)择优取向或织构的机理是表面能的最小化. 关键词： 改进嵌入原子法 铜 表面能 计算     

Calculation of the Specific Heats for the Ⅱ—Ⅲ and Ⅱ—Ⅳ Phase transitions in NH4I

This study gives our calculation for the specific heats CVI due to an Ising model using the observed Cp data for the Ⅱ-Ⅲ and Ⅱ-VI phase transitions in NH4I.By fitting to the CP data we determine the values of the critical exponent for the pressure of 0.14GPa(Ⅱ-Ⅲ phase transition)and for the pressures of 0.75,1.35and 1.97 GPa (II-IV phase transition)in NH4I.Our exponent values values are close to the predicted values of the specific heat in a three-dimensional Ising model.Our calculated CVI are in good agreement with the experimental CP for NH4I in most cases.     

“面包片落地时几乎总是黄油面朝下”的力学原理究竟是什么

 近读《现代物理知识》2002年第5期中“力学原理与墨菲法则”一文(以下简称“原理”),颇感其中疑点甚多。苦思良久之后,作此文以抒己见。“原理”一文在阐述“面包片被碰出桌边掉下去时,几乎总是涂了黄油的一面着地”的力学原理时,把涂了黄油的面包片的下落过程简化为一薄片在真空中的自由下落过程。根据这个简化模型,“原理”一文作者列出方程,并对一个特例(面包片长0.1米,具有竖边的桌子高0.8米且初角速度为0)作了数值计算,结果似乎表明,任意薄片自水平状态从高为0.8米且带有竖边的桌子边滑下而落地时,总会翻转,即说明面包片在桌面上时若黄油面朝上.     

Numerical Calculation and Analysis of Track Etching Process

Heavy ion irradiated polymers can be chemically etched to form track membrane with pores in the micro and sub-micro ranges. It has been reported that pore growth during etching can be related to track structures. A latent track has a track core inside and a track halo surrounding the track core. By single track etching it is observed that etching in the track core is much faster than in the track halo where the etching rate is even lower tlian that of bulk material. For multi-track etching, no such stages can be seen by the conductance measurements.     

Silane photoabsorption spectra mear the Si 2p thresholds：the geometry of Si 2p excited SiH4

Based on the multiple-scattering self-consistent-field method, we have studied the photoabsorption spectra near the Si 2p thresholds of silane. According to our calculations, the clear assignments of the inner-shell photoabsorption spectra are provided. In comparison with the high-resolution experimental spectra, the geometric structure of the Si 2p-excited SiH_{4}^{**} is recommended to be of a C_{2v} symmetry. More specifically, the Si 2p-excited SiH_{4}^{**} have two bond lengths of 2.50 a.u. and another two bond lengths of 2.77 a.u., and the corresponding two bond angles are 104.0° and 112.5° respectively.     

Light-Gradient-Induced Spiral Wave Drifts in a Belousov-Zhabotinsky Reaction

The dynamic behaviour of spiral tip in the light-sensitive Belousov-Zhabotinsky reaction under the influence of an externally applied light gradient was experimentally studied. The gradient causes different drifts for different spiral patterns. The centre of the spiral wave moved toward the region of lower light intensity. The direction of an additional perpendicular drift depended on the chirality of the spiral wave. The dependences of the drifting angle and the drifting velocity on light gradient have been measured.     

轴流泵端壁区域流动三维粘性数值计算

本文采用通用流场分析软件FLUENT,基于N-S方程,选用RNG κ—ε湍流模型与SIMPLEC算法,对轴流泵叶轮内部(及端壁间隙)流动进行了三维粘性数值计算。通过实验验证,表明数值计算结果和实测数据吻合较好。详细分析了叶顶附近流场形态以及叶轮出口轴向、周向速度分布,进行了性能预估。并给出了实验装置图。     

Feynman propagator for an arbitrary half-integral spin

Based on the solution to Bargmann-Wigner equation for a particle with arbitrary half-integral spin, a direct derivation of the projection operator and propagator for a particle with arbitrary half-integral spin is worked out. The projection operator constructed by Behrends and Fronsdal is re-deduced and confirmed and simplified, the general commutation rules and Feynman propagator with additional non-covariant terms for a free particle with arbitrary half-inteRzal spin are derived, and explicit expressions for the propagators for spins 3/2, 5/2 and 7/2 are provided.     

烷烃类分子对NC0（A^2∑^＋）自由基的猝灭

采用激光光解—激光诱导荧光(LP—LIF)的方法，用266nm激光光解CHBr3分子产生CH自由基，再与N2O继续反应作为NCO自由基的产生源，用438．6nm激光将电子基态X^2∏i(00^10)的NCO激励到激发态A^2∑^+(00^00)上，通过检测激发态NCO时间分辨荧光信号，测得室温(298K)下NCO(A^2∑^+)被烷烃类分子猝灭的实验结果，获得了A^2∑^+(00^00)态猝灭速率常数．实验发现，随着烷烃分子中C—H键数增加，其猝灭截面也近线性增加，但随着分子体积增大，这种增加趋缓．     

Sound Field Calculations of Elliptical Pistons by the Superposition of Two—Dimensional Gaussian Beams

We present an alternative approach to calculate the sound field of ultrasonic transducers.The distribution function of sources is expanded into the superposition of a series of two-dimensional Gaussian functions.The corresponding radiated sound field is expressed as the superposition of these two-dimensional Gaussian beams and is then reduced to the computation of these simple functions.This treatment does not require the condition that the shape of the source is of circular axial symmetry.A numerical example is presented for the uniform elliptical piston transducer and this is in good agreement with the results given by complicated computation.