第一原理研究铝锂金属间化合物

运用密度泛函理论系统地研究了二元铝锂金属间化合物Al₃Li、AlLi、Al₂Li₃和Al₄Li₉的结构、形成热、弹性和电子结构.通过计算四种金属间化合物的形成热,证明了金属间化合物中铝和锂之间具有强烈的化学作用. 在富锂金属间化合物中,随着锂的含量的增加,金属间化合物热力学稳定性呈线性减弱. 计算金属间化合物的单晶弹性常数可以得出四种金属间化合物都是机械稳定的. 运用Voigt-Reuss-Hil     

几种三元过渡金属碳化物弹性及电子结构的第一性原理研究

基于密度泛函理论平面波方法研究了六方WC型Re_xW_1－xC(x=1, 0.25, 0.75, 0),Re_0.5Os_0.5C和Os_0.5W_0.5C的晶体结构、弹性和电子结构性质.研究发现Re_0.25W_0.75C晶体具有优异的弹性性能及稳定性,其剪切模量(312 GPa)超过了所有其他实验合成和     

弹性圆柱壳扭转屈曲研究

本文给出两端固支的弹性圆柱壳扭转屈曲实验与理论计算结果.实验发现,对于较长的壳,其屈曲后的变形并不占据整个壳体的长度.另外在计算中仅考虑壳体的法向边界条件,而不考虑其周向和轴向边界条件,结果和Yamaki精确解以及本文实验结果相符较好,说明周向和轴向边界条件对圆柱壳的扭转屈曲影响较小.     

弹性波混合差分解法的透射边界条件

文中将基于离散应力、速度混合变量弹性波方程的各种数值解法统称为混合差分法，该文研究这类解法中人工边界的透射边界条件。基于波动沿边界法向传播的特征量分析，给出了横观各向同性介质中复杂形状边界的透射条件。该文是一种局部透射条件，所需计算量极小。文中将此方法与交错网格差分解法结合并应用于横观各向同性介质弹性波计算。数值算例及反射系数分析表明，该方法很好地消除了人工边界对来波的反射。     

各向异性层状介质中弹性波的传播矩阵解法

基于广义胡克定律及混和变量弹性波方程，解析求得各层介质位移位，应力传播矩阵，给出了直角坐标系各向异性层状介质中弹性波的传播矩阵解法，该方法适用于非轴对称各向异性和点源作用，较好地解决了数值计算中有效数字精度损失问题，数值结果表明，计算效率，准确性及稳定性均较好。     

准晶的弹性,塑性与位错

本文较系统地综述了适合准晶的线弹性理论，准品位错的基本理论和实验鉴定，准晶位错的弹性理论，以及准晶高温塑性形变的微观机制。     

Elastic wave scattering from rough free surfaces of solids

Elastic wave scattering by a rough free surface of solids is analyzed. The analysis is based on the concept of scattering amplitude (SA) and perturbation approximation. The SA method is very convenient for rough surface scattering problems. By solving the boundary equations, the first and the second order solutions of approximate scattering amplitude are obtained. The general solutions are used for, as an example, the wave scattering by rough surfaces with Gaussian distribution. The mean field and variance are given. Finally, an experiment is designed to verifv the theoretical predications.     

α-Si1-xCx:H薄膜材料的弹性反冲探测分析

介绍在中国原子能科学研究院HI-13串列加速器上，对α-Si1-xCx:H薄膜样品进行弹性反冲探测分析的方法和结果．用该加速器提供的高品质^127Ⅰ束流轰击α-Si1-xCx:H薄膜材料样品，用△E(gas)一E(PSD)望远镜探测器，在前角区(30。角)测量从该样品中反冲的各元素的能谱．然后用离子束分析(IBA)程序SIMNRA对能谱进行拟合，得到样品中H，C和Si的比分及深度分布．Elastic recoil detection analysis of α-Si_(1-x)C_(x)∶H foils has been performed at the HI-13 tandem accelerator of CIAE. High quality~(127)I beam bombards the target of α -Si_(1-x)C_(x)∶H_( ) thin film. A ΔE(gas)-(E(PSD)) telescope was used to measure the energy spectra of all elements recoiled from the samples at the angle of 30° in laboratory system. Components of H, C and Si and the profiles were obtained by simulation of the energy spectra using the program SIMNRA calculation.     

Optical Potential Calculations of Elastic Collision for Electron Scattering by H2

Differential cross sections for the elastic scattering of the electrons by H2 at 100 and 150 e V have been calculatedand compared with experiments. We use the momentum space method in which the electron-molecule system hasa single centre and the effect of higher reaction channels on electron-molecule elastic scattering is approximatedby an ab initio equivalent-local potential. It is added to the exact static-exchange potential for e-H2 scattering.