In this work, we investigate the effects of Sb, Bi, or Te interlayers at the Mo/Cu-In-Ga interface on the reaction to form Cu(In,Ga)(Se,S)2 in order to control void formation and improve adhesion. Interlayers with 10 nm thickness were evaporated onto the Mo back contact prior to sputtering the metal precursors. CIGSS absorber layers were formed by a three-step H2Se/Ar/H2S reaction and solar cells were fabricated. The influences of each interlayer were characterized in the precursor and reacted films in terms of the density of the void formation, film structure and morphology, adhesion, and device performance.

Structural and magnetic properties of Ni2-x Ptx MnGa alloys are investigated from first principles calculations with the help of the spin-polarized relativistic Korringa-Kohn-Rostoker and Plane-Wave Self-Consistent Field methods. The atomic chemical disorder at specific site has been implemented using coherent potential approximation. Calculated equilibrium lattice parameters are in a good agreement with experimental data and other theoretical calculations. The composition dependences of the magnetic exchange couplings and the Curie temperature for cubic phase are obtained. Our calculations have shown that an increase content of Pt results to decrease of magnetic interactions between Mn atoms and to change of interaction sign from ferromagnetic type to antiferromagnetic one for composition Ni1.0Pt1.0MnGa. Calculated Curie temperatures are in an agreement with experimental data.

A simple derivation of sub-bandgap exponential tails and fundamental absorption equations ruling the optical absorption of amorphous semiconductors are presented following the frozen phonon model. We use the Kubo-Greenwood formula to describe the average transition rate for the optical absorption process. Asymptotic analysis leads to the commonly observed exponential tail as well as the Tauc expression for the fundamental absorption. We test our theoretical results with experimental absorption coefficients of amorphous Si:H, SiC:H, AlN and SiN. The validity of the Urbach focus concept is evaluated.

Cellulose is one of the most abundant renewable resources and has high potential for the use as a future energy and materials for the chemical industries. We have investigated the crystal structure of cellulose IIII by using first principle density functional theory (DFT) calculation. The geometry optimization was performed with variable-cell relaxation with the Quantum ESPRESSO program package. We used Perdew-Burke-Ernzerhof (PBE) functional and compared the results with long-range van der Waals type correction term approach (PBE-D). The results are in good agreement with the experimentally obtained crystal structure of cellulose IIII when we used the PBE-D. Although the calculated cell parameters were slightly smaller than the experimental one, it can be well explained to include the thermal expansion effect in the experimental condition of ambient temperature. From the optimized crystal structure, the CH/O interactions included in the crystal structure were evaluated using NBO method. In this work, we showed that the density functional calculation is a powerful method to investigate the detail structure and the arrangement in the crystal and the nano-structured materials.

This article presents the use of flexible metal foam substrates for the growth of III-nitride nanowire light emitters to tackle the inherent limitations of thin-film light emitting diodes as well as fabrication and application issues of traditional substrates. A dense packing of gallium nitride nanowires were grown on a nickel foam substrate. The nanowires grew predominantly along the a-plane direction, normal to the local surface of the nickel foam. Strong luminescence was observed from undoped GaN and InGaN quantum well light emitting diode nanowires.

Six alloys based on Cr-10Ta-7Si (by at.%) with quaternary additions of 0.5Ag, 5Ti, 1Hf, 3Mo, 3Al, or 3Re (by at.%) substituted for Cr were produced by vacuum arc-melting. The microstructures of the alloys were found to predominantly consist of a eutectic mixture of an A2 Cr-based solid solution and a C14 Cr2Ta Laves phase along with proeutectic Cr2Ta dendrites. Microstructural macro- and micro-scale inhomogeneities were observed in all alloy ingots, which were attributed to the non-equilibrium arc-melting process. The measured lattice parameters of the constituent phases and the elemental partitioning behaviour between the phases have been correlated with the respective covalent atomic radii. The bulk hardnesses of the alloys, along with the hardness of individual phases, have also been reported.

This study reports a high-performance hybrid lithium-ion anode material using coaxially coated silicon shells on vertically aligned carbon nanofiber (VACNF) cores. The robust bush-like highly conductive VACNFs effectively connect high-capacity silicon shells for lithium-ion storage. Such architecture allows the Si shells to freely expand/contract in the radial direction during lithium-ion insertion/extraction. A high specific capacity of 3000-3650 mAh(gSi)-1 was obtained at C/1 rate, comparable to the maximum value of amorphous Si, and ∼89% of the capacity was retained after 100 charge-discharge cycles. The lithium-ion storage capacity remains nearly the same from C/10 to C/0.5 rates. The ability to obtain high capacity at significantly improved power rates while maintaining the extraordinary cycle stability demonstrates the utilization of the unique properties of such hybrid architecture for lithium-ion batteries.

Papers in the Appendix were published in electronic format as Volume 1534

http://journals.cambridge.org/issue_MRS Online Proceedings Library/OPL1534no-1

A molecular dynamics simulation was performed to study the polymer filling process in nanoimprint lithography for a bi-layered resist. The bi-layered resist consisted of PMMA resins with different molecular weights. When the mold cavity size became smaller than the polymer size of the top layer resist, the required force to fill the cavity became large. The molecular weight of the top layer dominated the filling characteristics in the bi-layered resist process.

In this work we compare two different detection schemes that are sensitive to the focus shift of a probe beam due to induced surface curvature. The technique on which both detection schemes are based is called ThERM (Thermal Expansion-Recovery Microscopy) and allows the retrieval of the thermal diffusivity at microscopic levels, hence mapping such magnitude over a sample surface. The induced thermal expansion defocuses the probe beam due to the surface deformation (curvature). The dependence of the defocusing with the pump modulation frequency yields the thermal diffusivity of the sample at the impinging location. The explored depth is controlled by the pump beam size. By scanning both beams, a complete map of the thermal diffusivity can be retrieved.

Microporous-macroporous carbononaceous monolith-type materials, prepared through a hard template method using silica as exo-templating matrices, have been impregnated by an etheric solution of LiBH4 to prepare LiBH4@Carbon samples. It has been shown that the amorphous character of LiBH4 is largely favoured when developing the carbon microporosity (pores smaller than 2 nm) and that LiBH4 dehydrogenation is strongly enhanced at low temperatures. The onset temperature of dehydrogenation can be decreased to 200°C and hydrogen capacity reaching 4.0 wt.% is obtained at 300°C with the carbon having the largest microporous volume, whereas the hydrogen release for bulk LiBH4 is negligible at the same temperature. In addition to some irreversible reactions with carbon surface groups the explanation for such modification could lie in the LiBH4 destabilization through confinement to the nanoscale range and associated amorphization.

Any world’s metropolis requires urban public water networks composed by thousands of kilometres of pipelines and various other installations. Such infrastructure ensemble is expected to be in service for rather long periods of time, as it involved decades of costly investments. Anyway, and independently of careful operation and maintenance of such assets, eventually and unavoidable they will decay and will need replacement. This will occur sooner when soil conditions, or operation and maintenance is unfavourable. The paper explores typical and general problems for renewing infrastructure, with examples from specific studies for some Mexican cities and from other countries found in literature. Also mentions usual materials and elements and their life spans under different conditions, along with replacement techniques and probable costs.

The topics, elements and focuses of attention around water infrastructure renewal are broad and varied and must cover the WHY, HOW, WHEN, WHERE, and WITH WHAT money. They range from technical, constructive and diagnosis tasks, to institutional organization, financial and public awareness. As it is impossible to cover everything in a single paper, the present one is a modest intent to give a brief panorama of the state of the art on several of those issues and focuses. The paper underlines and gives recommendations regarding gaps and needs requiring research, as well as the production of more technical papers and discussion forums particularly in Mexico and the Latin America Regions.

Hitachi High Technologies is On the Frontlines of Science Education Outreach Programs. Hitachi High-Technologies Corporation (Hitachi High-Tech), a global leader in the electron microscope industry, is working to inspire a new generation of achievement in science education. In loaning out its tabletop microscopes Hitachi High-Tech is tackling the problem of waning interest in science education, which is becoming a global issue throughout all industrialized nations. Hitachi High-Tech aims to become the global leader in providing high-tech solutions, and its support for science extends beyond Japan to North America, South America, and Europe.

In recent years, there has been much interest in modelling graphene nanoribbons as they have great potential for use in molecular electronics. We have employed the NEGF formalism to determine the conductivity of graphene nanoribbons in various configurations. The electronic structure calculations were performed within the framework of the Extended Huckel Approximation. Both zigzag and armchair nanoribbons have been considered. In addition, we have also computed the transmission and conductance using the non-equilibrium Greens function formalism for these structures. We also investigated the effect of defects by considering a zigzag nanoribbon with six carbon atoms removed. Finally, the effect of embedding boron nitride aromatic molecules in the nanoribbon has been considered. The results of our calculations are compared with that obtained from recent work carried out using tight-binding model Hamiltonians.

We describe a hybrid organic-inorganic fuel cell membrane material based on silica colloidal crystal and using EEMA/SPM co-polymers. We demonstrate that there is an S-shaped dependence of proton conductivity on the amount of sulfonyl groups in the copolymer for the copolymer-modified membranes and that there is no significant increase in proton conductivity with increasing amount of sulfonated monomer content above 60%. The studies of fuel cell potential dependence on the degree of sulfonation show that the presence of non-ionic moieties improves the performance of fuel cell, likely due to the reduction of methanol cross-over through the membrane. The fuel cells using the polymer-modified silica colloidal membranes perform better than Nafion 117.

A necessary prerequisite for a successful theory-guided up-scale design of materials with application-driven elastic properties is the availability of reliable homogenization techniques. We report on a new software tool that enables us to probe and analyze scale-bridging structure-property relations in the elasticity of materials. The newly developed application, referred to as SC-EMA (Self-consistent Calculations of Elasticity of Multi-phase Aggregates) computes integral elastic response of randomly textured polycrystals. The application employs a Python modular library that uses single-crystalline elastic constants C ij as input parameters and calculates macroscopic elastic moduli (bulk, shear, and Young's) and Poisson ratio of both single-phase and multi-phase aggregates. Crystallites forming the aggregate can be of cubic, tetragonal, hexagonal, orthorhombic, or trigonal symmetry. For cubic polycrystals the method matches the Hershey homogenization scheme. In case of multi-phase polycrystalline composites, the shear moduli are computed as a function of volumetric fractions of phases present in aggregates. Elastic moduli calculated using the analytical self-consistent method are computed together with their bounds as determined by Reuss, Voigt and Hashin-Shtrikman homogenization schemes. The library can be used as (i) a toolkit for a forward prediction of macroscopic elastic properties based on known single-crystalline elastic characteristics, (ii) a sensitivity analysis of macro-scale output parameters as function of input parameters, and, in principle, also for (iii) an inverse materials-design search for unknown phases and/or their volumetric ratios.

This work focuses on the patterning of SiC substrates prior to carbon nanotube (CNT) formation using the surface decomposition growth method for the purpose of improving the field emission capabilities of the resultant CNT film. The thermal decomposition of silicon carbide (SiC) substrates is an established approach to create highly dense arrays of vertically aligned CNTs. The attractiveness of this growth approach is that the CNTs form without the aid of a catalyst metal, yielding potentially defect free CNTs ideal for various applications. Due to the high temperature anneals (1400-1700oC) and moderate vacuum conditions (10−2 – 10−5 Torr) necessary for the thermal decomposition process to initiate on the SiC substrate, patterning CNT outcroppings ideal for enhancing the surface’s field emission properties is more difficult when compared to metal catalyst based chemical vapor deposition growth processes on silicon substrates. The intent of the SiC patterning is to reduce field screening effects between neighboring emission sites during field emission while maintaining a high emission site density. Specifically, the SiC substrate is etched to form μm scale pillars on the SiC surface. Experimental findings show that SiC substrates patterned with μm scale pillars can be decomposed to form CNT topped field emission sites, yielding a field emission substrate that outperforms a non-patterned SiC/CNT film. A turn-on electric field of 4.0 V/μm was measured.

The shape memory effect is closely related to the reversible martensitic phase transformation, which is diffusionless and involves shear deformation. The recoverable transformation between the two phases with different crystalline symmetry results in reversible changes in physical properties such as electrical conductivity, magnetization, and elasticity. Accompanying the transformation is a change of entropy. Fascinating applications are developed based on these changes. In this paper, the history, fundamentals and technical challenges of both thermoelastic and ferromagnetic shape memory alloys are briefly reviewed; applications related to energy conversion such as power generation and refrigeration as well as recent developments will be discussed.