Theoretical investigation of the optical spectra and local lattice structure for Mn5+ in a Sr10(VO4)6F2 crystal

In this paper, the relationships between the optical spectra and local lattice structure for Mn⁵⁺ in a Sr₁₀(VO₄)₆F₂ crystal are established by the crystal- and ligand-field theory. The effect of spin–orbital coupling between the central 3d² ions and ligand ions has been considered in the full energy matrix. Using the matrix and superposition model formula, we have calculated the optical spectra and local lattice structure parameters of Mn⁵⁺ in Sr₁₀(VO₄)₆F₂ with a C_3v system. The calculated results are in good agreement with the observed values. In addition, the trigonal compressed distortions of the (MnO₄)^3? centers in Sr₁₀(VO₄)₆F₂ crystals are also obtained from the calculations.     

The origin of lattice instability in bcc tungsten under triaxial loading

Abstract

Stability of ideal bcc tungsten crystal under triaxial tensile loading was explored from first principles using an analysis of both elastic and dynamic stability. The triaxial stress state was considered as a superposition of axial and biaxial transverse stresses. The region of attainable stresses which was delimited using the computed tensile stress maxima was marginally reduced by occurrence of soft phonons in the crystal lattice. While, under purely hydrostatic tension, the crystal was predicted stable up to 48 GPa, greater magnitude of a differential stress reduced the value of a mean (hydrostatic) stress associated with first phonon instabilities to about 35 GPa. This value is rather close to that recently determined in experiment. Computed phonon spectra were successfully verified with the help of atomistic models of microscopic lattice deformation.     

多光束叠加方法对Lyot改进型退偏器的偏振相关性研究

为深入研究Lyot改进型退偏器的性能,首次利用多光束叠加方法,分析其退偏性能的偏振相关性。理论分析发现:在楔角足够大的情况下,线偏振光振动方向与入射端晶体光轴夹角,即振动方位角为0°或90°时,退偏效果理想,夹角为45°时一般最差,但当退偏器对入射波长相当于1/4波片时,任意方位角的入射光都有同样好的退偏效果。实验较好验证了理论分析结果,并通过改变入射角使样品的总延迟量达到1/4波片效果,此时退偏度在99%以上。该研究为退偏器的理论分析和设计提供了新的参考依据。     

An approximate lower bound damage-based yield criterion for porous ductile sheet metals

An approximate lower bound damage-based yield criterion is developed for isotropic porous ductile sheet metals. The matrix of the sheet metals is assumed to be elastic-perfectly plastic and obey the von Mises yield criterion with periodically distributed voids. Gurson’s unit-cell model is simplified to characterize the sheet metals. To accommodate biaxial loading, an approach of stress superposition is adopted for the stress analysis. Numerical results were calculated and compared to Gurson’s extended yield criterion and experimental results.     

含液多孔介质力学问题的边界元方法

提出了一种含液多孔介质力学问题的边界元求解方法.首先将问题分解为一系列含单孔流体夹杂的子问题,然后针对每个子问题建立了流体孔体积变化率与流体压力之问的函数关系,进一步采用边界元方法建立了以各流体孔压力为基本未知量的线性代数方程组,最后根据所求出的各流体孔的压力计算含液多孔介质内各点的位移、变形和应力.为了说明方法的有效...     

矩形分布高斯-谢尔模型列阵光束的等效曲率半径

 推导出矩形分布高斯-谢尔模型（GSM）列阵光束通过湍流大气传输的等效曲率半径的解析表达式。研究表明,等效曲率半径由湍流强度、GSM列阵光束参数及光束的叠加方式等因素共同确定。湍流使得等效曲率半径减小,但湍流对交叉谱密度函数叠加时等效曲率半径的影响要比光强叠加时大。在自由空间中,交叉谱密度函数叠加时GSM列阵光束的等效曲率半径要比光强叠加时的大。但是,随着湍流的增强,交叉谱密度函数叠加时GSM列阵光束的等效曲率半径可以大于、等于或小于光强叠加时的等效曲率半径。此外,若光束相干参数和子光束数目越大,则等效曲率半径受湍流的影响越大。GSM列阵光束的等效曲率半径受湍流的影响比高斯列阵光束要小。     

Nonlinear superposition formula for SUSY SG/MKdV equations revisited

The derivation of nonlinear superposition formula is reexamined for the N=1 supersymmetric sinh-Gordon equation. It is shown that this formula results from the spatial part of Bäcklund transformation only and therefore can be associated with the supersymmetric MKdV equation.     

双波长叠加分光光度法测定水中微量氰化物

在弱酸性介质中和氯胺T存在条件下,CN-可与异烟酸-硫代巴比妥酸形成一蓝色染料,该染料具有两个吸收峰,分别位于642 nm和525 nm处,且其在两波长处的吸光度之和△A(△A=Aλ1+Aλ2)与氰化物含量在一定的范围内呈良好的线性关系,据此建立了测定水样中微量氰化物的异烟酸-硫代巴比妥酸双波长叠加分光光度法.该法氰化...     

Enthalpy difference between conformations of normal alkanes: effects of basis set and chain length on intramolecular basis set superposition error

The quantum chemistry of conformation equilibrium is a field where great accuracy (better than 100?cal?mol^?1) is needed because the energy difference between molecular conformers rarely exceeds 1000–3000?cal?mol^?1. The conformation equilibrium of straight-chain (normal) alkanes is of particular interest and importance for modern chemistry. In this paper, an extra error source for high-quality ab initio (first principles) and DFT calculations of the conformation equilibrium of normal alkanes, namely the intramolecular basis set superposition error (BSSE), is discussed. In contrast to out-of-plane vibrations in benzene molecules, diffuse functions on carbon and hydrogen atoms were found to greatly reduce the relative BSSE of n-alkanes. The corrections due to the intramolecular BSSE were found to be almost identical for the MP2, MP4, and CCSD(T) levels of theory. Their cancelation is expected when CCSD(T)/CBS (CBS, complete basis set) energies are evaluated by addition schemes. For larger normal alkanes (N?>?12), the magnitude of the BSSE correction was found to be up to three times larger than the relative stability of the conformer; in this case, the basis set superposition error led to a two orders of magnitude difference in conformer abundance. No error cancelation due to the basis set superposition was found. A comparison with amino acid, peptide, and protein data was provided.     

Investigation of atomic coherence in multilevel systems with embedded tunable dark state superposition

The coherent superposition of two-atomic levels induced by coherent population trapping is employed in the two-level system, the standard three-level Λ type scheme and the four-level N-type systems and a weak probe pulse scans across the system. A theoretical analysis about the response of medium to the probe field is given. It is shown that under different initial conditions, the coherent superposition of the dark state exhibits abundant optical phenomena response to the probe field. It can change the absorption or gain and the dispersion relationship in the medium experienced by the probe. In the embedded three-level scheme, the probe experiences a crossover from absorption to transparent and then to amplification. Consequently the group velocity of the probe pulse can be controlled to propagate either as a subluminal, a standard, a superluminal or even a negative speed. In the embedded four-level N-type system, it can give an enhancement to the Giant Kerr effect and overcome the limitation of two-photon absorption, then make the nonlinear properties of the medium richer than the traditional N-type scheme.