A simple model for diffusion-induced dislocations during the lithiation of crystalline materials

Assuming that the lithiation reaction occurs randomly in individual small particles in the vicinity of the reaction front, a simple model of diffusion-induced dislocations was developed. The diffusion-induced dislocations are controlled by the misfit strain created by the diffusion of solute atoms or the phase transformation in the vicinity of the reaction front. The dislocation density is proportional to the total surface area of the “lithiated particle” and inversely proportional to the particle volume. The diffusion-induced dislocations relieve the diffusion-induced stresses.     

滑移爆轰作用下内爆柱形钢壳层裂的数值模拟

 Иванов等发表了滑移爆轰作用下内爆柱形钢壳层裂实验的回收试件测量结果，也给出了相应的数值模拟结果，但两者的差别较大。本文利用损伤度函数方法，对上述实验做了数值研究，所得到的回收试件尺寸数值结果与Иванов实验结果十分相符。这说明，损伤度函数方法对研究动态断裂问题有一定的普适性。本文还对Иванов实验的柱形钢壳内爆运动过程进行了数值模拟，讨论了临界损伤度α_c取值对断裂面位置、钢层运动轨迹及钢壳运动速度历史的影响，指出了在分析界面不稳定性问题时要注意α_c取值的影响。     

由接地导体限定的无限深槽内线电荷的电场

利用复数坐标系z上的施瓦茨-克利斯多菲变换和镜像法,计算由接地导体限定的无限深槽内线电荷电场中的电势分布和场强分布,给出电场线与等势线方程,并利用数学软件Matlab绘制出其电势分布三维图、电场线和等势线(面)图.     

非理想Ar等离子体Hugoniot曲线研究

Ａｒ气初始压力为０．１ＭＰａ,初始温度为２９３Ｋ,Ａｒ等离子体５个实验点的压力为０．１２５－０．１６３ＧＰａ,电子密度ｎｅ≈１０＾１９ｃｍ＾－２,非理想性参数Г为０．４３－０．４５的条件下测量了非理想Ａｒ等离子体Ｈｕｇｏｎｉｏｔ曲线。冲击波速度由光谱辐射信号确定,粒子速度由实测飞片速度、阻滞法和等熵线确定。实验的Ａｒ等离子体Ｈｕｇｏｎｉｏｔ曲线与考虑二级电离效应后Ａｒ等离子体的理论ｐ－ｕ线符合得很     

冲击波作用下物质发射光谱实验装置

 利用OMA-Ⅲ光学系统和二级轻气炮，采用门控同步触发技术，成功建立了物质冲击压缩发射光谱实验系统。同步触发是实验技术研究的中心。     

不同加载速率下铝自由面微粒子喷射现象研究

 本文主要研究铝自由面微粒子喷射量随压力加载速率的关系，重点是对微射流机制的研究。用人工楔形槽作为自由面上的模拟几何缺陷，用斜波发生器技术改变加载速度，用石英传感器技术测量微粒子喷射量。研究结果表明：在楔形槽尺寸和峰值应力不变的条件下，微粒子喷射量及其最大喷射速度，均随加载速度（加载波阵面宽度的一种度量）的减小而减小；在压力加载条件不变时，发现微粒子喷射量有随几何缺陷体积的增加而增大的迹象。用HELP编码对本实验进行的二维数值模拟结果表明，在数值上与实测数据基本符合。     

An ab initio study of intermolecular interactions of nitromethane dimer and nitromethane trimer

Different geometries of nitromethane dimer and nitromethane trimer have been fully optimized employing the density functional theory B3LYP method and the 6-31++G** basis set. Three-body interaction energy has been obtained with the ab initio supermolecular approach at the levels of MP2/6-31++G**//B3LYP/6-31++G** and MP2/aug-cc-pVDZ//B3LYP/6-31++G**. The internal rotation of methyl group induced by intermolecular interaction has been observed theoretically. For the optimized structures of nitromethane dimer, the strength of C--H...O--N H-bond ranges from -9.0 to -12.4 kJ mol(-1) at the MP2/aug-cc-pVDZ//B3LYP/6-31++G** level, and the B3LYP method underestimates the interaction strength compared with the MP2 method, while MP2/6-31++G**//B3LYP/6-31++G** calculated DeltaE(C) is within 2.5 kJ mol(-1) of the corresponding value at the MP4(SDTQ)/6-31G**//B3LYP/6-31++G** level. The analytic atom-atom intermolecular potential has been successfully regressed by using the MP2/6-31++G**//B3LYP/6-31++G** calculated interaction energies of nitromethane dimer. For the optimized structures of nitromethane trimer the three-body interaction energies occupy small percentage of corresponding total binding energies, but become important for the compressed nitromethane explosive. In addition, it has been discovered that the three-body interaction energy in the cyclic nitromethane trimer is more and more negative as intermolecular distances decrease from 2.2 to 1.7 A.     

Equation of state of fluid helium at high temperatures and densities

Helium, hydrogen, and their isotopes are the simplest monoatomic and diatomic molecules. It is relatively easy to describe their properties using the basic principles of quantum mechanics. In condensed matter physics, hydrogen and helium serve as the models for the condensed matter properties at extreme conditions so that both experi- mental and theoretical physicists pay much attention to the study of their properties[1], especially the insulator-metal transition of hydrogen[2]. The aim to st…     

压缩氦原子团簇Hen（n＝3，4，5）排斥势及其多体展开分量计算

 采用Lowdin方法计算了处于压缩状态的氦原子团簇He_n（n＝3，4，5）的排斥势及其多体展开分量。发现随原子数目或压缩度增大，多体展开式的收敛性变差。多体展开式中两体势分量、四体势分量为正值，三体势分量和五体势分量为负值。因此，在进行近似处理时，两体近似法计算的排斥势偏高。经三体修正后的排斥势必然偏低。该计算结果与最新的实验结果定性符合。发现四体势和五体势分量对高密度氦状态方程仍然具有重要贡献。