Distortion of the tetrahedral coordination of Fe(III) ions stabilized in ZSM-5 zeolite framework

A simple qualitative method to analyze d-d-electronic transitions in cations of the transition elements in oxide matrices is proposed. In the particular case, all the excited states of interest differ only in the electronic configuration of d-orbitals, and the energies of transitions can be computed via the configuration interaction (CI) method restricted by the active space of five cation d-orbitals. An ordinary cluster model that takes into account the first coordination sphere of transition metal ion consisting of the framework of oxygen ions is sufficient for this purpose. The systematic overestimation error of transition energies can be corrected through the empirical factor calculated to fit experimental UV-VIS spectra. The physical meaning of the scaling factor proposed is the dynamic part of electron correlation that remains unaccounted for in the chosen active CI space. The observed d-d-transitions of Fe³⁺ ions in MFI zeolites are analyzed in detail. It is suggested that the specifics of the observed electronic spectra are caused by the distortion of the tetrahedron of oxygen atoms around Fe³⁺. The latter can be easily taken into account when selecting an appropriate Fe³⁺ cluster model in the framework. It is shown that the occurrence of the weak low-frequency band below 21,000 cm^?1 indicates the distortion of the tetrahedral environment around Fe³⁺.     

三维六面体有限元网格自动划分中的一种单元转换优化算法

本文采用十节点曲边四面体转换为六面体网格,并采用非线性约束优化算法取Ｌａｐｌａｃｉａｎ光滑处理算法有效地提高六面体单元的质量,实现了对任意实体的六面体网格自动划分。     

A stereoscopic digital speckle photography system for 3-D displacement field measurements

Stereoscopic digital speckle photography offers a technique to measure object shapes and 3-D displacement fields in experimental mechanics. The system measures the displacement of a random white light speckle pattern, which somehow is present on the object surface, using digital correlation. This paper describes a general physical model for stereo imaging systems. A camera calibration algorithm, which takes the distortion in the lenses into account, is also presented and evaluated by real experiments. Standard deviations of small deformations as low as 1% of the pixel size for in-plane deformations and 6% of the pixel size for the out-of-plane component are reported. Using the calibration algorithm described, the main source of errors is random errors originating from the correlation algorithm.     

面向复杂几何模型的并行四面体网格生成方法

面向大规模工程计算等数值模拟领域,提出了一种支持复杂几何模型的大规模四面体网格并行生成方法。该方法以复杂几何模型作为输入,首先采用串行网格生成方法生成初始四面体网格,然后通过两级区域分解方法将初始网格分解为多个子网格并分配到相应的进程中,进程间并行地提取出子网格的表面网格,并基于几何模型对面网格进行贴体加密,最后对加密后的面网格采用Delaunay方法重新生成四面体网格,该方法可以更好地适应高性能计算机体系结构,较好地克服了并行方法中并行性能和网格质量不能兼顾的问题。对三峡大坝模型进行测试和验证,证明该方法具有良好的并行效率和可扩展性,可以在数万处理器核上并行生成数十亿高质量四面体网格。     

三维矩形域上泊松方程四面体线元的超逼近与外推

改进三角元的积分恒等式,使之适用于拟一致四面体元,借此证明了泊松方程四面体线元梯度有超逼近现象,函数值Richardson外推可以提高精度.     

椭圆型方程四面体线元的超逼近与外推

重新讨论了三角线元的积分恒等式,使之适用于三维区域的拟一致四面体元,借此证明了椭圆型方程有限元解梯度有超逼近现象,函数值Richardson外推可以提高精度.     

不同能级加速过滤电弧沉积四面体非晶碳膜的结构和性能

采用过滤阴极真空电弧技术，通过施加0—2000 V衬底负偏压使沉积离子获得不同能级的入射能量，在单晶硅上制备了四面体非晶碳薄膜.拉曼光谱分析表明，薄膜的结构为非晶sp³骨架中镶嵌着平面关联长度小于1 nm的sp²团簇.原子力显微镜研究表明：在低能级、富sp³能量窗口和次高能级，薄膜中sp³的含量越多，其表面就越光滑，应用sp³浅注入生长机制能够圆满地解释薄膜表面形态与离子入射能量之间的关系；但在高 关键词： 四面体非晶碳 过滤阴极真空电弧 能级     

椭偏法表征四面体非晶碳薄膜的化学键结构

采用自主研制的双弯曲磁过滤阴极真空电弧(FCVA)技术,在不同衬底负偏压下制备了四面体非晶碳(ta-C)薄膜。通过分光光度计和椭偏(SE)联用技术精确测量了薄膜厚度,重点采用椭偏法对不同偏压下制备的ta-C薄膜sp3 C键和sp2 C键结构进行了拟合表征,并与X射线光电子能谱(XPS)和拉曼光谱的实验结果相对比,分析了非晶碳结构的椭偏拟合新方法可靠性。结果表明,在-100V偏压时薄膜厚度最小,为33.9nm;随着偏压的增加,薄膜中的sp2 C含量增加,sp3 C含量减小,光学带隙下降。对比结果发现,椭偏法作为一种无损、简易、快速的表征方法,可用于ta-C薄膜中sp2 C键和sp3 C键含量的准确测定,且在采用玻璃碳代表纯sp2 C的光学常数及拟合波长选取250～1700nm时的椭偏拟合条件下,拟合数值最佳。     

Specific Features of Strain Dependences of Loss Modulus in Highly Stretched Elastomers

The loss modulus E″ in elastomer strips stretched by a factor of λ is studied theoretically. A small oscillating deformation is applied to these strips in the transition frequency zone between the glassy and rubbery states. The range of λ under study ranges up to ultimate extensions close to fracture. A model of E″/λ dependence in the transition frequency zone is suggested that considers the possible distortion in the local chain structure in the ultimate extension range. It is found that E″ in the range of moderate and high λ increases owing to the finite extensibility of the chains. However, upon further extension up to ultimate values, E″ decreases and a maximum appears on the E″/λ curves. These features are also confirmed experimentally.