Local zone wise elastic and plastic properties of electron beam welded Ti–6Al–4V alloy using digital image correlation technique: A comparative study between uniform stress and virtual fields method

Joining of materials using welding results in the formation of material zones with varying microstructure across the weld. Extraction of the mechanical properties of those individual heterogeneous zones are important in designing components and structures comprised of welds. In this study, the zone wise local extraction of the elastic and plastic properties of an electron beam welded Ti–6Al–4V titanium alloy has been carried out using both the uniform stress method (USM) and the virtual fields method (VFM) involving digital image correlation (DIC) technique. The surface strain field obtained using DIC technique from a transverse weld specimen tensile testing is used for extracting the zone wise strain evolution. Initially, using uniform stress assumption, zone wise full range stress–strain curves are extracted. In USM methodology, the elastic and plastic material models are fitted to the zone wise stress–strain curves and required parameters are extracted from it. But inherent disadvantage is lot of images need to be processed for the parameter extraction. Recently, VFM is gaining lot of popularity in characterization domain as it is robust, accurate and faster. VFM is based on the principle of virtual work where, the weak form of local equilibrium equations and kinematically admissible virtual displacement fields are utilized for parameter extraction. Hollomon׳s power law is used here as the hardening rule. Young׳s modulus, Poisson׳s ratio, yield stress, strength coefficient and strain hardening exponent are the parameters extracted zone wise using both USM and VFM. A Vicker׳s microhardness measurement is also conducted across the weld zone towards mapping the strength behavior. Fusion zone has reported higher yield strength, strength coefficient and Poisson׳s ratio. Young׳s modulus value is found decreasing from base metal towards the fusion zone. The trend observed in parameter variation across the weld zone obtained by both USM and VFM compares very well. Due to various advantages associated with VFM technique it is generally recommended for parameter extraction.     

面向长距离量子通信的双光子关联成像技术

量子时域鬼成像利用光子对的时间-频率关联性实现了50km光纤链路上的图像传送,有望应用于量子通信的协议中。然而,现有方案的成像质量较差,成像速度较慢,因此其应用性在一定程度上受到了限制。文章对已有成像方案进行了较大的改进,利用可编程滤波器数字设定待成像信息,进而实现了二维图像信息的自动化实时传送。实验结果证明,改进方案的成像质量和速度均有显著改善,有利于推动量子关联成像在量子通信领域的应用。     

Tutorial review on validation of liquid chromatography–mass spectrometry methods: Part II

This is the part II of a tutorial review intending to give an overview of the state of the art of method validation in liquid chromatography mass spectrometry (LC–MS) and discuss specific issues that arise with MS (and MS–MS) detection in LC (as opposed to the “conventional” detectors). The Part II starts with briefly introducing the main quantitation methods and then addresses the performance related to quantification: linearity of signal, sensitivity, precision, trueness, accuracy, stability and measurement uncertainty. The last section is devoted to practical considerations in validation. With every performance characteristic its essence and terminology are addressed, the current status of treating it is reviewed and recommendations are given, how to handle it, specifically in the case of LC–MS methods.     

Estimation of Antenna Correlation Coefficient of N-Port Lossy MIMO Array

This paper proposes a simple yet accurate method for estimating the antenna correlation coefficient (ACC) of a high-order multiple-input multiple-output (MIMO) antenna. The conventional method employed to obtain the ACC from three-dimensional radiation patterns is costly and difficult to measure. An alternate method is to use the S-parameters, which can be easily measured using a network analyzer. However, this method assumes that the antennas are highly efficient, and it is therefore not suitable for lossy MIMO antenna arrays. To overcome this limitation, we define and utilize the non-coupled radiation efficiency in the S-parameter-based ACC formula. The accuracy of the proposed method is verified by the simulation results of a 4-port highly coupled lossy MIMO array. Further, the proposed method can be applied to N-port arrays by expanding the calculation matrix.     

Quantification of roughness and spatial distribution of dislocations in MBE and MOVPE grown LED heterostructures

A combination of nanoscale imaging techniques such as atomic force microscopy and scanning electron microscopy are used to investigate the relationship between surface morphology and height statistics of GaN cap layers in InGaN/GaN light emitting diode heterostructures. The investigated samples were grown in two very different growth regimes which lead to distinct characteristic superficial landscapes. We also report here on the introduction of a new methodological approach that adapt the concept of height-height correlation function, a well known statistical tool in the field of studies on rough surfaces. We evaluate to which extent the geometrical properties of the constitutive ‘bricks’ (hillocks for ammonia assisted molecular beam epitaxial film) and structural defects (dislocation pits for metal organic vapor phase epitaxial film) affects the statistical properties of heights of these GaN surfaces. Finally, we have studied the spatial distribution of dislocation pits in both the samples to assess the quantitative differences between these heterostructures of very distinct surface morphology.     

Application of mid-infared spectroscopy with multivariate analysis for the discrimination of toxic plant,Gelsemium elegans

Gelsemium elegans is a commonly used herb to treat different kinds of diseases. However, the indole alkaloid present in the plant might cause serious side effects. In this research, the infrared spectroscopic identification approach including Fourier transform infrared spectroscopy (FT-IR), Second derivative infrared spectra (SD-IR) and two-dimensional correlation infrared spectra (2D-IR) was used to develop a simple and rapid method to discriminate the stem, leaf and root of the Gelsemium elegans plant. This is because the stem, leaf and root contained different amount of indole alkaloid that contributed to the toxicity. Through this study, all the three parts were successfully identified and discriminated through the infrared spectroscopic identification method. The identification approach was also validated by comparing the samples of the mixture of both stem and root (SR) to the stem and root, respectively and also by comparing different plants with Gelsemium elegans plant. Besides that, all the samples of different parts of the Gelsemium elegans were analyzed with the Principal Component Analysis (PCA) and Soft Independent Modelling of Class Analogy (SIMCA) pattern recognition technique to test and verify the experimental results. The SIMCA model was validated by comparing 70 standard herbs to the model. From the results, macroscopic IR fingerprint method and the classification analysis successfully discriminate not only between Gelsemium elegans samples and standard herbs but also successfully distinguished the three different parts of Gelsemium elegans plant.     

Substitution behavior of square-planar and square-pyramidal Cu(II) complexes with bio-relevant nucleophiles

Substitution reactions of [CuCl₂(en)] and [CuCl₂(terpy)] complexes (where en = 1,2-diaminoethane and terpy = 2,2′:6′,2″-terpyridine) with bio-relevant nucleophiles such as inosine-5′-monophosphate (5′-IMP), guanosine-5′-monophosphate (5′-GMP), L-methionine (L-Met), glutathione (GSH) and DL-aspartic acid (DL-Asp) have been investigated at pH 7.4 in the presence of 0.010 M NaCl. Mechanism of substitution was probed via mole-ratio, kinetic, mass spectroscopic and EPR studies at pH 7.4. In the presence of an excess of chloride, the octahedral complex anion [CuCl₄(en)]^2? is formed rapidly while equilibrium reaction was observed for [CuCl₂(terpy)]. Different order of reactivity of bio-molecules toward Cu(II) complexes was observed. Mass spectrum of [CuCl₂(terpy)] in Hepes buffer has shown two new signals at m/z = 477.150 and m/z = 521.00, assigned to [CuCl(terpy)]⁺-Hepes fragments of coordinated Hepes buffer. These signals also appear in the mass spectra of ligand substitution reactions between [CuCl₂(terpy)] and bio-molecules in molar ratio 1:1 and 1:2. According to EPR data, L-Met forms the most stable complex with [CuCl₂(en)] among the ligands considered, while [CuCl₂(terpy)] complex did not show significant changes in its square-pyramidal geometry in the presence of the buffer or bio-ligands.     

Accurate spectroscopic constants of the lowest three electronic states in halonitrenes with multireference configuration interaction

Internally contracted multireference configuration interaction (icMRCI) calculations of the ground state (X³Σ⁻), the first excited state (a¹Δ) as well as the second excited state (b¹Σ⁺) have been performed for a series of halogenated nitrenes NXs (X = Cl, Br, and I). Accurate spectroscopic constants of these lowest three electronic states of each NX were obtained in this work using MRCI methods with aug‐cc‐pVXZ (X = T, Q, 5) basis sets and complete basis set (CBS) limit. In addition, various corrections, including the Davidson correction, scalar relativistic effect, core‐valence correlation, and spin‐orbit coupling effect, have been studied in calculating spectroscopic constants, especially for heavy‐atom nitrenes. Comparisons have been made with previous computational and experimental results where available. The icMRCI + Q calculations presented in this work provide a comprehensive series of results at a consistent high level of theory for all of the halogenated nitrenes.     

Explicitly correlated variational estimates of the energy levels of negative hydrogen ion under spatial confinement

Comprehensive investigations on the structural modifications of negative hydrogen ion within an impenetrable spherical domain has been performed in the framework of Ritz variational method. Electron correlation plays a major role in the formation of H^– ion. The Hylleraas‐type basis set expansion of wave function considered here incorporates the effect of electron correlation in an explicit manner. Energy values of and 1sn states of H^– ion within confined domain have been calculated. Although the singly excited states do not exist for a “free” H^– ion, well converged energy values of such states have been found within a wide range of confinement radius. The thermodynamic pressure felt by the ion inside the sphere is also estimated. The general trend shows successive destabilization of the excited energy levels with increase of pressure. The contribution of angular correlation in the energy values have been estimated. Evolution of and energy levels of H^– ion as quasi‐bound states are being reported.     

Evolutionary algorithm based configuration interaction approach

A new evolutionary algorithm for stochastic configuration interaction (CI) method designed as an affordable approximation to full configuration interaction (FCI) has been described here. The key components of the algorithm are initiation, propagation, and termination steps taking inspiration from the genetic algorithm. The propagation step is performed with cloning (retention of a Slater determinant without change), mutation (single excitation/de‐excitation), and crossover (exchange of α and β strings between two Slater determinants) and termination is selection of few Slater determinants based on certain fitness function (measure of importance of a determinant in the CI space) and rejection of the rest. We find that the absolute value of the CI coefficients is a suitable fitness function when combined with a fixed selection scheme. We have tested its accuracy in 1D Hubbard problem and ground state potential energy surface (PES) has also been constructed for symmetric bond breaking of water molecule, where the errors are found to be around 10 mE_h with low non‐parallelity error, when retaining only a small fraction of the total number of Slater determinants in the final population. This shows that this method has the ability to capture both static and dynamic correlation. Performance and convergence properties of the algorithm are also tested for N₂ triple bond breaking problem. The algorithm opens up a promising way for stochastic sampling of the important determinants in the full Hilbert space.