在BBO中产生217.3-2 21.4nm高功率和频输出

用Q-YAG激光的三次谐波(355nm)与调谐的Rh·6G染料激光在β-BaB2O4(BBO)晶体中和频,获得217.3～221.4nm连续调谐输出,和频输出的最大能量为250μJ,转换效率为11%.我们还讨论了获取最大和频输出能量的一些实验条件.     

Structural Phase Transformations of ZnS Nanocrystalline Under High Pressure

In-situ energy dispersive x-ray diffraction on ZnS nanocrystalline was carried out under high pressure by using a diamond anvil cell. Phase transition of wurtzite of 10nm ZnS to rocksalt occurred at 16.0GPa, which was higher than that of the bulk materials. The structures of ZnS nanocrystalline at different pressures were built by using materials studio and the bulk modulus, and the pressure derivative of ZnS nanocrystalline were derived by fitting the equation of Birch-Murnaghan. The resulting modulus was higher than that of the corresponding bulk material, which indicates that the nanomaterial has higher hardness than its bulk materials.     

顶部籽晶法生长磁光晶体硼酸铁

本文首次采用顶部籽晶泡生法在敞开体系中生长了出了磁光晶体硼酸铁单晶。选用Ｂ２Ｏ３作自助溶剂，ＬｉＦ作稀释剂，确定了原料配方。对长出的晶体作了初步的物化性能测试。讨论了晶体生长的结果。     

2,2’—二硫代双(4,6—二叔丁基苯酚)的晶体和分子结构

一种塑解剂经高压液体色谱分离制备出主要成份2,2′—二硫代双(4,6二叔丁基苯酚)。由质谱分析得到分子量为474化学式为C_(28)H_(2)O_2S_2、晶体呈现孪生。基体单晶属三斜晶系,空间群为(?)PI(NO.2),晶体结构用直接法解出,=0.07。研究结果表明该分子是二硫代酚类化合物。在EI场中,S—S键断裂是主要断裂过程。晶体中,分子的一个环上的羟基是无序分布的。羟基与最邻近的硫原子形成氢键。     

Crystal-Orientation Dependent Evolution of Edge Dislocations from a Void in Single Crystal Cu

The micro-void growth by dislocation emission under tensile loading is explored with focus on the influence of crystal orientations. Based on the elastic theory, a dislocation emission criterion is formulated. It is predicted that the preferential location of dislocation nucleation and its threshold stress are dependent on the crystal orientation. Large-scale molecular dynamics （MD） simulations are also performed for single crystal copper to illustrate the dislocation evolution pattern associated with a nano-void growth. The results are in line with those given by the theoretical prediction. As revealed by MD simulations, the characteristics of void growth at micro-scale depend greatly on the crystal-orientation.     

键座渗流与稀磁体系的相变

本文首先将键渗流和座渗流中的普适关系加以推广,建立了键座渗流的相界关系;接着研究了稀磁体系的相变问题,应用Potts模型,推出稀磁体系的铁磁-顺磁和反铁磁-顺磁相交的相界关系。与已往文献中处理这类问题所采用的级数法、有限集团近似、数值模拟和重整化群等方法相比,本文所给出的解析式具有使用方便、简单、物理概念清晰,且较为精确等优点.     

Halogen Bonding： An AIM Analysis of the Weak Interactions

A series of complexes formed between halogen-containing molecules and ammonia have been investigated by means of the atoms in molecules （AIM） approach to gain a deeper insight into halogen bonding. The existence of the halogen bond critical points （XBCP） and the values of the electron density （Pb） and Laplacian of electron density （V2pb） at the XBCP reveal the closed-shell interactions in these complexes. Integrated atomic properties such as charge, energy, polarization moment, volume of the halogen bond donor atoms, and the corresponding changes （△） upon complexation have been calculated. The present calculations have demonstrated that the halogen bond represents different AIM properties as compared to the well-documented hydrogen bond. Both the electron density and the Laplacian of electron density at the XBCP have been shown to correlate well with the interaction energy, which indicates that the topological parameters at the XBCP can be treated as a good measure of the halogen bond strength In addition, an excellent linear relationship between the interatomic distance d（X…N） and the logarithm of Pb has been established.     

高浓度多链体系链动力学的Monte Carlo模拟——键长涨落模型和空穴扩散算法

本文在Larson的“键长涨落模型”的基础上提出了模拟高浓度多链体系的新算法。本算法具有如下特征:(1)除通常的微松弛模式外,还直接引入了链的Reptation运动;(2)提出了空穴扩散算法使体系随时间演化。由于本算法的这些新特征,克服了前人的算法不能运用于两维体系以及高浓度多链体系的缺点,同时也大大缩短了计算耗时。应用本文的算法,在44×44的元胞中模拟了链长为21,浓度为0.9545的体系的动力学行为。所得结果与Rouse理论的预言相符合。     

任意除环上矩阵的对合函数

设 R 为任意除环,M 是 R 上全部有限矩阵的集合.如果一个从 M 到 M 的对合函数被给出,人们就可以研究相应的 Moore-Penrose 广义逆的理论.然而,人们并不清楚对合函数的具体形状.当 R 是域时 Edward T.Wong 在文[1]中有一个猜测.本文试图证明这个猜测并且确定除环上矩阵对合函数的全部形式.     

B—模糊集合代数和广义互信息公式

基于两种概率的区分，推导出了一个广义Shannon熵公式和一个广义互信息公式。后者和模糊性有关，并且柯用于语言和感觉中的信息度量。为了由原子语句为真的条件概率求出合语句为真的条件概率，提出了一个遵循存尔运算的模糊集合代数。所谓的模糊信息被还原为概率信息。新的理论在经典理论－概率论，集合论及Shannon信息论－的基础上容易理解。