第一性原理方法研究He掺杂Al晶界力学性质

基于密度泛函理论方法,本文开展了氦掺杂AlΣ3((111)/180°)晶界数值模拟拉伸试验.计算结果表明,He在晶界中最低杂质形成能为2.942 eV,偏析到晶界的偏析能为0.085 eV;在拉伸条件下,清洁Σ3晶界的理论拉伸强度为9.65 GPa,拉伸断裂从晶界界面开始;而He掺杂后,晶界的理论拉伸强度下降到7.14 GPa,在断裂发生前应力曲线中出现平台效应,拉伸断裂从包含He杂质的界面开始.通过对比键长和电荷密度分布,本文认为He的满壳层电子结构一方面导致了He与Al之间 关键词： He 晶界 第一性原理计算 力学性质     

耦合微盘及带输出波导的单微盘腔的耦合模式特性

光学微腔具有很高的品质因子和很小的模式体积,在光电子器件研究方面具有重要的应用价值.运用时域有限差分(FDTD)法和Padé近似频谱分析法模拟研究了耦合微盘及带输出波导的单微盘微腔由于空间对称性破坏导致的模式耦合现象;特别计算了耦合模式的场分布和品质因子,并由场分布得出不同角量子数模式的能量比例.对耦合微盘,模式耦合引...     

非定常Navier-Stokes方程基于完全重叠型区域分解的有限元并行算法

基于完全重叠型区域分解技巧,提出三种求解非定常Navier-Stokes方程的有限元并行算法.其基本思想是首先对空间施行完全重叠区域分解,然后各个处理器使用向后Euler格式独立并行求解关于时间t的常微分方程;对于非线性的对流项,分别采用半隐格式和全隐格式进行处理.算法中每个处理器所负责的子问题是一个全局问题,它定义在整个求解区域上,但绝大部分自由度来自其所负责的子区域,从而使得算法实现简单,通信需求少.数值算例验证了算法的有效性及其良好的并行性能.     

曲率相关的爆轰波在非结构四边形网格上的数值方法

假设爆轰波阵面的法向速度是曲率的线性函数,在非结构四边形网格上采用水平集方法模拟爆轰波阵面的运动过程.水平集方程的曲率无关项采用正格式离散,曲率项采用伽辽金等参有限元方法空间离散,时间离散采用半隐格式.在笛卡儿网格和随机网格上,含曲率的水平集方程的离散格式为强一阶精度,重新初始化方程的离散格式精度为近似一阶精度.曲率收缩的不光滑界面和多个爆轰波阵面相互作用的算例说明格式可有效地模拟爆轰波与曲率相关的运动.     

Comparison of reactivity on step and terrace sites of Pd (3 3 2) surface for the dissociative adsorption of hydrogen: A quantum chemical molecular dynamics study

The notion of “active sites” is fundamental to heterogeneous catalysis. However, the exact nature of the active sites, and hence the mechanism by which they act, are still largely a matter of speculation. In this study, we have presented a systematic quantum chemical molecular dynamics (QCMD) calculations for the interaction of hydrogen on different step and terrace sites of the Pd (3 3 2) surface. Finally the dissociative adsorption of hydrogen on step and terrace as well as the influence of surface hydrogen vacancy for the dissociative adsorption of hydrogen has been investigated through QCMD. This is a state-of-the-art method for calculating the interaction of atoms and molecules with metal surfaces. It is found that fully hydrogen covered (saturated) step sites can dissociate hydrogen moderately and that a monovacancy surface is suitable for significant dissociative adsorption of hydrogen. However in terrace site of the surface we have found that dissociation of hydrogen takes place only on Pd sites where the metal atom is not bound to any pre-adsorbed hydrogen atoms. Furthermore, from the molecular dynamics and electronic structure calculations, we identify a number of consequences for the interpretation and modeling of diffusion experiments demonstrating the coverage and directional dependence of atomic hydrogen diffusion on stepped palladium surface.     

Preparation and magnetic properties of barium ferrites substituted with manganese, cobalt, and tin

Barium ferrites substituted by Mn-Sn, Co-Sn, and Mn-Co-Sn with general formulae BaFe_12−2xMn_xSn_xO₁₉ (x=0.2-1.0), BaFe_12−2xCo_xSn_xO₁₉ (x=0.2-0.8), and BaFe_12−2xCo_x/2Mn_x/2Sn_xO₁₉ (x=0.1-0.6), respectively, have been prepared by a previously reported co-precipitation method. The efficiency of the method was refined by lowering the reaction temperature and shortening the required reaction time, due to which crystallinity improved and the value of saturated magnetization increased as well. Low coercivity temperature coefficients, which are adjustable by doping, were achieved by Mn-Sn and Mn-Co-Sn doping. Synthesis efficiency and the effect of doping are discussed taking into account accumulated data concerning the synthesis and crystal structure of ferrites.     

Comparative study of structural and magnetic properties of NiZnCu ferrite powders prepared via chemical coprecipitation method with different coprecipitators

We prepared NiZnCu ferrite powders with nominal composition Ni_0.4−xZn_0.6Cu_xFe₂O₄ (x=0-0.2) via chemical coprecipitation method with NaOH and Na₂CO₃ as coprecipitators. The structural and magnetic properties of these compounds were studied and compared. It is found that all the specimens exhibit single-phase structure after annealing. The saturation magnetization of specimens with NaOH as coprecipitator is lower than that with Na₂CO₃ as coprecipitator. It is also found that the growth of grains is hindered for specimens using Na₂CO₃ as coprecipitator.     

Convergence analysis of the Wolf method for Coulombic interactions

A rigorous proof for convergence of the Wolf method (Wolf et al., 1999 [9]) for calculating electrostatic energy of a periodic lattice is presented. In particular, we show that for an arbitrary lattice of unit cells, the lattice sum obtained via Wolf method converges to the one obtained via Ewald method.     

Impedance spectroscopy and investigation of conduction mechanism in BaMnO3 nanorods

BaMnO₃ nanorods were synthesized at 200 °C and atmospheric pressure using the composite-hydroxide mediated method. X-ray diffraction, scanning electron microscopy and energy dispersive X-ray spectroscopy were used to investigate the structure, size, morphology, phase purity and elemental composition of BaMnO₃ nanorods. Electrical characterization of BaMnO₃ pellet was performed at 300-400 K and in the frequency range 200 Hz-2 MHz. Temperature dependence of AC conductivity suggests that the BaMnO₃ pellet behaves as a semiconducting material and conduction across the pellet can be explained by the correlated barrier hopping model. Impedance analysis was performed using the equivalent circuit model (R₁Q₁C₁)(R₂C₂) and it suggests a single relaxation process in the BaMnO₃ pellet at a particular temperature. The analysis reveals that the BaMnO₃ pellet behaves like an n-type semiconductor material due to the presence of oxygen vacancies and some disorder. Modulus spectroscopy also supports the impedance results.     

Effect of substitution of K ions on the structural and electrical properties of nanocrystalline MgAl2O4 spinel oxide

Potassium substituted nanosized magnesium aluminates having a nominal composition Mg_1−xK_xAl₂O₄ where x=0.0, 0.25, 0.5, 0.75, 1.0 have been synthesized by the chemical co-precipitation method. The samples have been characterized by means of X-ray diffraction (XRD), scanning electron microscope (SEM), and dc electrical resistivity measurements. The XRD results reveal that the samples are spinel single phase cubic close packed crystalline materials. The calculated crystallite size ranges between 6 and 8 nm. The behaviour of the lattice constant seems to deviate from the Vegard's law. While X-ray density clearly increases, the bulk density and consequently, the percentage porosity do not exhibit a significant change on increasing the K⁺ content. The SEM micrographs suggest homogeneous distribution of the nanocrystallites in the samples. The dc electrical resistivity exhibits a typical semiconducting behaviour. Substitution of a Mg²⁺ ion by a K⁺ ion provides an extra hole to the system, which forms small polaron. Thermally activated hopping of these small polarons is believed to be the conduction mechanism in the Mg_1−xK_xAl₂O₄. The activation energy of hopping of small polarons has been calculated and found K⁺ ions content dependent.