Differential density matrix overlap: an index for assessment of electron correlation in atoms and molecules

Summary A new index, called the differential density matrix overlap (DDMO), is proposed for assessment of the electron correlation effects in atoms and molecules. DDMO can be easily calculated as the negative value of the correlation energy derivative with respect to the relative position of the occupied and virtual orbitals. DDMO is transparent to physical interpretation. It can serve as a tool for analyzing the accuracy of approximate electron correlation methods and the validity of the Hartree-Fock wavefunction as the zeroth-order approximation. The properties of DDMO are discussed using test calculations on 11 atoms and molecules as an example.     

Propagation of thickness-twist waves in a multi-sectioned piezoelectric plate of 6 mm crystals

We study thickness-twist vibrations and waves in an unbounded, multi-sectioned piezoelectric plate of crystals with 6 mm symmetry or polarized ceramics. An exact solution from the three-dimensional equations of piezoelectricity is obtained. Basic vibration and wave propagation characteristics are calculated based on the solution. The results are useful in the understanding and design of plate resonators, filters and acoustic wave sensors of ZnO, AlN and polarized ceramics.     

The HITRAP project at GSI: trapping and cooling of highly-charged ions in a Penning trap

A decelerator will be installed at GSI in order to provide and study heavy nuclei without or with only few electrons at very low energies or even at rest. Highly-charged ions will be produced by stripping at relativistic energies. After electron cooling and deceleration in the Experimental Storage Ring (ESR) the ions are ejected out of the storage ring at 4 MeV/u and further decelerated in a combination of linear accelerator structures operated in reverse. Finally, they are injected into a Penning trap where the ions are cooled to 4 K by electron cooling in combination with resistive cooling. From here, the ions can be transferred in a quasi DC or in a pulsed mode to different experimental setups. This article describes the technical concepts of this project focused on the Penning trap.      

On the hydrogen etching mechanism in plasma nitriding of metals

Iron alloys and aluminum were nitrogen implanted in a controlled oxygen atmosphere and the role of hydrogen on the surface etching mechanisms studied. The surface composition was analyzed by in situ photoemission electron spectroscopy (XPS). In iron alloys, hydrogen strongly etches oxygen, improving nitrogen retention on the surface. On the other hand, hydrogen removes nitrogen from aluminum surfaces, with a deleterious effect on the nitriding effectiveness. The oxygen removal in iron alloys is associated with the catalytic effect of electrons in d-orbitals and the nitrogen removal in aluminum is associated with a steric effect.     

机械密封焊接金属波纹管膜片结构的有限元分析

在Linux操作平台下应用FAST_wmg有限元前后处理软件对机械密封焊接金属波纹管膜片建立了有限元模型并进行了非线性有限元分析．在同等条件下对焊接金属波纹管采用了S型膜片和V型膜片，并分别进行了有限元强度评价和对比分析．结果表明，两种膜片最大应力集中都在膜片两端周围发生．这与文献所叙述的波纹管的主要失效发生在膜片两端与焊谷接近的部位非常吻合，但是，在同样边界条件下，在同样位移量时S型膜片最大应力值比V型膜片最大应力值小，压缩量大．     

Surface reconstructions of InGaAs alloys

The surface reconstructions of In_xGa_1−xAs alloys grown by molecular beam epitaxy on the (0 0 1) surfaces of GaAs and InAs have been studied by reflection high-energy electron diffraction and scanning tunnelling microscopy. A surface phase diagram is presented for the nominally strain-free alloy as a function of substrate temperature and alloy composition, and structural models for the commonly observed 3× reconstructions are discussed. Two new, electronically stable structural models are described that account for the transition of the In_xGa_1−xAs surface alloy from a c(4 × 4) to an asymmetric 3× reconstruction and that are fully consistent with all current experimental evidence.     

Structural studies of Cr-doped mullite derived from single-phase precursors

Cr-doped mullites were prepared from single-phase precursors containing up to 9.60 wt% Cr₂O₃ using a sol-gel technique followed by thermal treatment. Particle induced X-ray emission spectroscopy and X-ray powder diffraction were used to characterize the samples. Mullites were orthorhombic, space group Pbam. Cr doping caused the increase of unit-cell parameters. Strongest expansion was noticed along c-axis followed by a and b (Δc/c=0.089, Δa/a=0.061, Δb/b=0.045% per mole Cr₂O₃). A second phase, namely θ-(Al,Cr)₂O₃, was revealed by XRD in the sample containing 9.60 wt% Cr₂O₃. The structure of mullites was refined by the Rietveld method, location of Cr³⁺ was performed by the EPR spectroscopy. At low chromium doping level (Cr₂O₃ content less than ∼5 wt%) Cr³⁺ ions were substituted for Al³⁺ in the AlO₆ octahedra of the mullite structure (M1 site). For higher doping level, Cr³⁺ ions were additionally substituted for Al³⁺ in the AlO₆ octahedra of the second phase [θ-(Al,Cr)₂O₃ at 1400 °C, or α-(Al,Cr)₂O₃ at 1600 °C] which segregated in the system. Substitution of Cr³⁺ for Al³⁺ on M1 site in the mullite structure resulted in increase of average distances in (M1)O₆ octahedron and decrease of average distances in T*O₄ tetrahedron, while average distances in TO₄ tetrahedron stayed almost constant.     

“阳”加速器钼丝X-pinch初步实验研究

 在“阳”加速器上进行了直径分别为10, 15, 20 μm, 交叉角为32°,45°,60°的钼（Mo）丝X-pinch实验。“阳”加速器产生的电流峰值约520 kA，上升时间80 ns。实验中通过X射线功率谱仪和纳秒分幅相机等仪器对Mo丝X-pinch辐射特性进行了诊断。实验表明：Mo丝X-pinch过程中会出现多次X射线爆发，箍缩过程中产生的热点辐射出能量超过3 keV的X射线，探测到的最小热点直径小于30 μm。     

Epitaxy: the motion picture

The engineering of many modern electronic devices demands control over a crystal down to the thickness of a single layer of atoms—and future demands will be even more challenging. Such control is achieved by the method of crystal growth known as epitaxy, and that makes this method the subject of intense study. More than that, recent advances are revolutionizing our knowledge of how surfaces grow. In fact, growing surfaces show a beautifully rich variety of phenomena, many of which are only now beginning to be uncovered. In the past few years many surface imaging techniques have been used to give us a close look at how crystals grow—while they are growing. The purpose of this article will be to illustrate some of the ways real surfaces grow and change as revealed by some of the latest in situ microscopic imaging technologies.

It is often said that crystal growth is more of an art than a science. Here we will show that it is emphatically both.     

重建吸收介质参数(ρ(3),α(3))(英)

本文考虑重建吸收介质的密度ρ（3）和吸收系数α（3）的双参数反演问题。通过波动方程特征积分的方法并引人辅助函数，我们得到了原反问题的一个等价的封闭的积分方程组。利用本文的反演方法，ρ（3）tα（3）可以由反射数据f（t）和透射数据g（t）在深度变量子下同时恢复出来。