Ab initio investigation of intermolecular interactions in solid benzene

A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the pairwise additive contribution to the interaction energy. The zero-point-energy correction and non-additive contributions to the interaction energy are treated using density functional methods. The experimental crystal lattice constants of the solid benzene are reproduced, and the value of 480 meV/molecule is calculated for its cohesive energy

Transformation kinetics of alloys under non-isothermal conditions

The overall solid-to-solid phase transformation kinetics under non-isothermal conditions has been modeled by means of a differential equation method. The method requires provisions for expressions of the fraction of the transformed phase in equilibrium condition and the relaxation time for transition as functions of temperature. The thermal history is an input to the model. We have used the method to calculate the time/temperature variation of the volume fraction of the favored phase in the alpha-to-beta transition in a zirconium alloy under heating and cooling, in agreement with experimental results. We also present a formulation that accounts for both additive and non-additive phase transformation processes. Moreover, a method based on the concept of path integral, which considers all the possible paths in thermal histories to reach the final state, is suggested.Comment: 16 pages, 7 figures. To appear in Modelling Simul. Mater. Sci. En

Plate-impact loading of cellular structures formed by selective laser melting

Porous materials are of great interest because of improved energy absorption over their solid counterparts. Their properties, however, have been difficult to optimize. Additive manufacturing has emerged as a potential technique to closely define the structure and properties of porous components, i.e. density, strut width and pore size; however, the behaviour of these materials at very high impact energies remains largely unexplored. We describe an initial study of the dynamic compression response of lattice materials fabricated through additive manufacturing. Lattices consisting of an array of intersecting stainless steel rods were fabricated into discs using selective laser melting. The resulting discs were impacted against solid stainless steel targets at velocities ranging from 300 to 700 m s-1 using a gas gun. Continuum CTH simulations were performed to identify key features in the measured wave profiles, while 3D simulations, in which the individual cells were modelled, revealed details of microscale deformation during collapse of the lattice structure. The validated computer models have been used to provide an understanding of the deformation processes in the cellular samples. The study supports the optimization of cellular structures for application as energy absorbers. © 2014 IOP Publishing Ltd

Rapid, Low Level Determination of Silver(I) in Drinking Water by Colorimetric–solid-phase Extraction

A rapid, highly sensitive two-step procedure for the trace analysis of silver(I) is described. The method is based on: (1) the solid-phase extraction (SPE) of silver(I) from a water sample onto a disk impregnated with a silver-selective colorimetric reagent, and (2) the determination of the amount of complexed analyte extracted by the disk by diffuse reflectance spectroscopy (DRS). This method, called colorimetric–solid-phase extraction (C–SPE), was recently shown effective in determining low concentrations (0.1–5.0 mg/ml) of iodine and iodide in drinking water. This report extends C–SPE to the trace (∼4 μg/l) level monitoring of silver(I) which is a biocide used on the International Space Station (ISS). The determination relies on the manually driven passage of a water sample through a polystyrene–divinylbenzene disk that has been impregnated with the colorimetric reagent 5-(p-dimethylaminobenzylidene) rhodanine (DMABR) and with an additive such as a semi-volatile alcohol (1,2-decanediol) or nonionic surfactant (Brij 30). The amount of concentrated silver(I) is then determined in a few seconds by using a hand-held diffuse reflectance spectrometer, with a total sample workup and readout time of ∼60 s. Importantly, the additive induces the uptake of water by the disk, which creates a local environment conducive to silver(I) complexation at an extremely high concentration factor (∼800). There is no detectable reaction between silver(I) and impregnated DMABR in the absence of the additive. This strategy represents an intriguing new dimension for C–SPE in which additives, directly loaded in the disk material, provide a means to manipulate the reactivity of the impregnated reagent

Laser-assisted transfer for rapid additive micro-fabrication of electronic devices

Laser-based micro-fabrication techniques can be divided into the two broad categories of subtractive and additive processing. Subtractive embraces the well-established areas of ablation, drilling, cutting and trimming, where the substrate material is post-processed into the desired final form or function. Additive describes a manufacturing process that most recently has captured the news in terms of 3-d printing, where materials and structures are assembled from scratch to form complex 3-d objects. While most additive 3-d printing methods are purely aimed at fabrication of structures, the ability to deposit material on the micron-scale enables the creation of functional, e.g. electronic or photonic, devices [1]. Laser-induced forward transfer (LIFT) is a method for the transfer of functional thin film materials with sub-micron to few millimetre feature sizes [2,3]. It has a unique advantage as the materials can be optimised beforehand in terms of their electrical, mechanical or optical properties. LIFT allows the intact transfer of solid, viscous or matrix-embedded films in an additive fashion. As a direct-write method, no lithography or post-processing is required and does not add complexity to existing laser machining systems, thus LIFT can be applied for the rapid and inexpensive fabrication or repair of electronic devices. While the technique is not limited to a specific range of materials, only a few examples show transfer of inorganic semiconductors. So far, LIFT demonstration of materials such as silicon [4,5] have undergone melting, and hence a phase transition process during the transfer which may not be desirable, compromising or reducing the efficiency of a resulting device. Here, we present our first results on the intact transfer of solid thermoelectric semiconductor materials on a millimetre scale via nanosecond excimer laser-based LIFT. We have studied the transfer and its effect on the phase and physical properties of the printed materials and present a working thermoelectric generator as an example of such a device. Furthermore, results from initial experiments to transfer silicon onto polymeric substrates in an intact state via a Ti:sapphire femtosecond laser are also shown, which illustrate the utility of LIFT for printing micron-scale semiconductor features in the context of flexible electronic applications

Geometric Modeling of Cellular Materials for Additive Manufacturing in Biomedical Field: A Review

Advances in additive manufacturing technologies facilitate the fabrication of cellular materials that have tailored functional characteristics. The application of solid freeform fabrication techniques is especially exploited in designing scaffolds for tissue engineering. In this review, firstly, a classification of cellular materials from a geometric point of view is proposed; then, the main approaches on geometric modeling of cellular materials are discussed. Finally, an investigation on porous scaffolds fabricated by additive manufacturing technologies is pointed out. Perspectives in geometric modeling of scaffolds for tissue engineering are also proposed

Additive manufacturing for solid oxide cell electrode fabrication

© The Electrochemical Society.Additive manufacturing can potentially offer a highly-defined electrode microstructure, as well as fast and reproducible electrode fabrication. Selective laser sintering is an additive manufacturing technique in which three-dimensional structures are created by bonding subsequent layers of powder using a laser. Although selective laser sintering can be applied to a wide range of materials, including metals and ceramics, the scientific and technical aspects of the manufacturing parameters and their impact on microstructural evolution during the process are not well understood. In the present study, a novel approach for electrode fabrication using selective laser sintering was evaluated by conducting a proof of concept study. A Ni-patterned fuel electrode was laser sintered on an yttria-stabilized zirconia substrate. The optimization process of laser parameters (laser sintering rate and laser power) and the electrochemical results of a full cell with a laser sintered electrode are presented. The challenges and prospects of using selective laser sintering for solid oxide cell fabrication are discussed

Direct Formation of Structural Components Using a Martian Soil Simulant.

Martian habitats are ideally constructed using only locally available soils; extant attempts to process structural materials on Mars, however, generally require additives or calcination. In this work we demonstrate that Martian soil simulant Mars-1a can be directly compressed at ambient into a strong solid without additives, highlighting a possible aspect of complete Martian in-situ resource utilization. Flexural strength of the compact is not only determined by the compaction pressure but also significantly influenced by the lateral boundary condition of processing loading. The compression loading can be applied either quasi-statically or through impact. Nanoparticulate iron oxide (npOx), commonly detected in Martian regolith, is identified as the bonding agent. Gas permeability of compacted samples was measured to be on the order of 10-16 m2, close to that of solid rocks. The compaction procedure is adaptive to additive manufacturing

Formulation and Testing of Paraffin-Based Solid Fuels Containing Energetic Additives for Hybrid Rockets

Many approaches have been considered in an effort to improve the regression rate of solid fuels for hybrid rocket applications. One promising method is to use a fuel with a fast burning rate such as paraffin wax; however, additional performance increases to the fuel regression rate are necessary to make the fuel a viable candidate to replace current launch propulsion systems. The addition of energetic and/or nano-sized particles is one way to increase mass-burning rates of the solid fuels and increase the overall performance of the hybrid rocket motor.1,2 Several paraffin-based fuel grains with various energetic additives (e.g., lithium aluminum hydride (LiAlH4) have been cast in an attempt to improve regression rates. There are two major advantages to introducing LiAlH4 additive into the solid fuel matrix: 1) the increased characteristic velocity, 2) decreased dependency of Isp on oxidizer-to-fuel ratio. The testing and characterization of these solid-fuel grains have shown that continued work is necessary to eliminate unburned/unreacted fuel in downstream sections of the test apparatus.3 Changes to the fuel matrix include higher melting point wax and smaller energetic additive particles. The reduction in particle size through various methods can result in more homogeneous grain structure. The higher melting point wax can serve to reduce the melt-layer thickness, allowing the LiAlH4 particles to react closer to the burning surface, thus increasing the heat feedback rate and fuel regression rate. In addition to the formulation of LiAlH4 and paraffin wax solid-fuel grains, liquid additives of triethylaluminum and diisobutylaluminum hydride will be included in this study. Another promising fuel formulation consideration is to incorporate a small percentage of RDX as an additive to paraffin. A novel casting technique will be used by dissolving RDX in a solvent to crystallize the energetic additive. After dissolving the RDX in a solvent chosen for its compatibility with both paraffin and RDX, the mixture will be combined with the melted paraffin. With the melting point of the paraffin far below the decomposition temperature of the RDX, the solvent will be boiled off, leaving the crystallized RDX embedded in the paraffin. At low percentages of RDX additive and with crystallized RDX surrounded by paraffin, the fuel grains will remain inert, maintaining a key benefit of hybrids in the safety of the solid fuel