Thermodynamic modeling of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr system

The total energies of Laves phases in the Cr–Nb and Zr–Cr systems have been calculated by the pseudo-potential VASP code with a full relaxation of all structural parameters. The special quasirandom structures (SQSs) have been constructed and their total energies have been calculated by the VASP code to predict the enthalpies of mixing for bcc and hcp solid solution phases. The phonon calculations for the C14 and C15 Laves phases have been performed to analyze the phase stability at elevated temperatures. The experimental study on the Zr–Cr system has been carried out at different temperatures to determine the phase boundaries. Based on these results, thermodynamic models of Cr–Nb and Zr–Cr with extension to the ternary Zr–Nb–Cr systems have been developed in this work by using the CALPHAD approach.     

Effect of sodium doping on graded Cu(In1−xGax)Se2 thin films prepared by chemical spray pyrolysis

In the present work we have studied the effect of Na on the properties of graded Cu(In_1−xGa_x)Se₂ (CIGS) layer. Graded CIGS structures were prepared by chemical spray pyrolysis at a substrate temperature of 350 °C on soda lime glass. Sodium chloride is used as a dopant along with metal (Cu/In/Ga) chlorides and n, n-dimethyl selenourea precursors. The addition of Na exhibited better crystallinity with chalcopyrite phase and an improvement in preferential orientation along the (112) plane. Energy dispersive analysis of X-rays (line/point mapping) revealed a graded nature of the film and percentage incorporation of Na (0.86 at%). Raman studies showed that the film without sodium doping consists of mixed phase of chalcopyrite and CuAu ordering. Influence of sodium showed a remarkable decrease in electrical resistivity (0.49–0.087 Ω cm) as well as an increase in carrier concentration (3.0×10¹⁸–2.5×10¹⁹ cm⁻³) compared to the un-doped films. As carrier concentration increased after sodium doping, the band gap shifted from 1.32 eV to 1.20 eV. Activation energies for un-doped and Na doped films from modified Arrhenius plot were calculated to be 0.49 eV and 0.20 eV, respectively. Extremely short carrier lifetimes in the CIGS thin films were measured by a novel, non-destructive, noncontact method (transmission modulated photoconductive decay). Minority carrier lifetimes of graded CIGS layers without and with external Na doping are found to be 3.0 and 5.6 ns, respectively.     

Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

Questioning numerical integration methods for microsphere (and microplane) constitutive equations

In the last few years, more and more complex microsphere models have been proposed to predict the mechanical response of various polymers. Similarly than for microplane models, they consist in deriving a one-dimensional force vs. stretch equation and to integrate it over the unit sphere to obtain a three-dimensional constitutive equation. In this context, the focus of authors is laid on the physics of the one-dimensional relationship, but in most of the case the influence of the integration method on the prediction is not investigated.Here we compare three numerical integration schemes: a classical Gaussian scheme, a method based on a regular geometric meshing of the sphere, and an approach based on spherical harmonics. Depending on the method, the number of integration points may vary from 4 to 983,040! Considering simple quantities, i.e. principal (large) strain invariants, it is shown that the integration method must be carefully chosen. Depending on the quantities retained to described the one-dimensional equation and the required error, the performances of the three methods are discussed. Consequences on stress–strain prediction are illustrated with a directional version of the classical Mooney–Rivlin hyperelastic model. Finally, the paper closes with some advices for the development of new microsphere constitutive equations.     

Electrochemical generation of hydrogenated graphene flakes

A cathodic electrochemical method for the exfoliation of graphite to produce hydrogenated graphenic flakes is introduced. The resulting solutions consist of micrometer-sized and predominantly 1–4 layers thick hydrogenated graphenic flakes. In contrast to oxygenation, chemisorption of hydrogen avoids the formation of structural vacancy defects in the exfoliated flakes. Thermal desorption of hydrogen therefore results in graphenic flakes with a low defect density and consequently good electrical conductivity. Cathodic electrochemical exfoliation offers a remarkably simple and effective technique for the production of high quality graphene flakes and their hydrogenated relatives.     

Recent Biophysical Issues About the Preparation of Solute-Filled Lipid Vesicles

Here we report some recent biophysical issues on the preparation of solute-filled lipid vesicles and their relevance to the construction of “synthetic cells.” First, we introduce the “semi-synthetic minimal cells” as the liposome-based cell-like systems, which contain a minimal number of biomolecules required to display simple and complex biological functions. Next, we focus on recent aspects related to the construction of synthetic cells. Emphasis is given to the interplay between the methods of synthetic cell preparation and the physics of solute encapsulation. We briefly introduce the notion of structural and compositional “diversity” in synthetic cell populations.     

Simultaneous enhancement of the efficiency and stability of organic solar cells using PEDOT:PSS grafted with a PEGME buffer layer

We report a simple processing method to simultaneously improve the efficiency and stability of organic solar cells (OSCs). Poly(4-styrene sulfonate)-doped poly(3,4-ethylenedioxy-thiophene (PEDOT:PSS), widely used as hole transport layer (HTL) in OSCs, tends to accelerate the degradation of devices because of its hygroscopic and acidic properties. In this regard, we have modified PEDOT:PSS to reduce its hygroscopic and acidic properties through a condensation reaction between PEDOT:PSS and poly(ethylene glycol) methyl ether (PEGME) in order to improve the efficiency and stability of OSCs. As a result, the power conversion efficiency (PCE) increased by 21%, from 2.57% up to 3.11%. A better energy level alignment by the reduced work function of the modified PEDOT:PSS with a highest occupied molecular orbital (HOMO) level of poly(3-hexylthiophene-2,5-diyl) (P3HT) is considered the origin of the improved the efficiency. The half-life of OSCs with PEDOT:PSS modified with PEGME buffer layer also increased up to 3.5 times compared to that of devices with pristine PEDOT:PSS buffer layer.     

Interfacial failure analysis of functionally graded adhesively bonded double supported tee joint of laminated FRP composite plates

This paper deals with three-dimensional non-linear finite element analyses to assess the structural behavior of adhesively-bonded double supported tee joint of laminated FRP composites having embedded interfacial failures. The onset of interfacial failures is predicted by using Tsai–Wu coupled stress failure criterion with pre-determined stress values. The concept of fracture mechanics principle is utilized to study the sustainability of the tee joint having interfacial failures pre-existed at the critical locations. Individual modes of the strain energy release rates (SERR) G_I, G_II and G_III, are considered as the damage growth parameters and, are evaluated using the Modified crack closure integral (MCCI) technique based on the concept of linear elastic fracture mechanics (LEFM). Based on the stress analyses, it has been observed that the interfacial failures in tee joint structure trigger at the interface of base plate and adhesive layer from both ends of base plate. Depending on the SERR magnitudes, it has been noticed that the interfacial failure propagates under mixed mode condition. Therefore total SERR (G_T) is considered as the governing parameter for damage propagation. Furthermore, efforts have been made to retard damage propagation rate by employing functionally graded adhesive (FGA) instead of monolithic adhesive material. Series of numerical simulations have been performed for varied interfacial failure length in functionally graded adhesively bonded double supported tee joint structure in order to achieve the significant effect of FGA with various modulus ratios on SERR. Material gradation of adhesive indicates significant SERR reduction at the incipient stage of failure which necessitates the use of functionally graded adhesive for the tee joint and prolong the service life of the structure.     

On tapered warp-free laminates with single-ply terminations

This article reviews the current state of the art in the design of traditional uni-directional fibre laminate construction; beyond the ubiquitous balanced and symmetric design. A ply termination algorithm is then employed to develop permissible tapered designs, with single-ply terminations and ply contiguity constraints, which are free from undesirable changes in mechanical coupling characteristics. More importantly however, is the fact that all tapered designs have immunity to thermal warping distortion; which include all combinations of anti-symmetric (or cross-symmetric), non-symmetric and symmetric angle- and cross-ply sub-sequence symmetries. Tapered designs are presented for laminates with fully uncoupled properties, and those possessing extension–shearing and/or bending–twisting coupling. Such designs represent typical fuselage skin thicknesses, i.e., with between (n =) 12 and 16 plies, but due consideration is also given to new fuselage design concepts with grid-stiffeners and/or geodesic stiffener arrangements, for which thinner designs (n ⩾ 8) are of interest.