Formation and electronic structure of interface

In the present work the formation of the interface between polycrystalline silver and thin films of titanium oxide was studied with photoelectron spectroscopy (XPS, UPS) and time-of-flight secondary ion mass spectrometry (TOF-SIMS). Titanium oxide was deposited stepwise on 100 nm thick silver films by reactive magnetron sputtering allowing to study the evolution of the interface formation process. The process involves two steps: formation of thin layer of silver oxide and subsequent growth of the TiO₂ film. For better understanding of the silver oxidation process, pure silver films were exposed to a low temperature Ar/O plasma for different time intervals providing a possibility to investigate early stages of the oxide film growth.     

Automated Flaw Detection in Algebraic Specifications

In interactive theorem proving practice a significant amount of time is spent on unsuccessful proof attempts of wrong conjectures. An automatic method that reveals them by generating finite counter examples would offer an extremely valuable support for a proof engineer by saving his time and effort. In practice, such counter examples tend to be small, so usually there is no need to search for big instances. Most definitions of functions or predicates on infinite structures do not preserve the semantics if a transition to arbitrary finite substructures is made. We propose constraints which guarantee a correct axiomatization on finite structures and present an approach which uses the Alloy Analyzer to generate finite instances of theories in the theorem prover KIV. It is evaluated on the library of basic data types as well as on some challenging case studies in KIV. The technique is implemented using the Kodkod constraint solver which is a successor of Alloy.     

A semi-supervised tool for clustering accounting databases with applications to internal controls

A considerable body of literature attests to the significance of internal controls; however, little is known on how the clustering of accounting databases can function as an internal control procedure. To explore this issue further, this paper puts forward a semi-supervised tool that is based on self-organizing map and the IASB XBRL Taxonomy. The paper validates the proposed tool via a series of experiments on an accounting database provided by a shipping company. Empirical results suggest the tool can cluster accounting databases in homogeneous and well-separated clusters that can be interpreted within an accounting context. Further investigations reveal that the tool can compress a large number of similar transactions, and also provide information comparable to that of financial statements. The findings demonstrate that the tool can be applied to verify the processing of accounting transactions as well as to assess the accuracy of financial statements, and thus supplement internal controls.     

Multicomponent bulk metal nitride (Nb1/3Ta1/3Ti1/3)N1−δ synthesis via reaction flash sintering and characterizations

In this research, near fully dense single phase bulk multicomponent transition metal nitride (Nb_1/3Ta_1/3Ti_1/3)N_1−δ has been successfully synthesized from mixed commercial powders of NbN, TaN and TiN via reaction flash sintering technique. This was performed with an applied pressure of ~ 35 MPa at 25°C under a constant DC electric field (~24-32 V/cm). The flash event, which is the abrupt increase in current (up to ~ 25.2 A/mm²) and temperature, occurred without preheating. The threshold power dissipation on the sample right before the flash is ~ 0.7 W/mm³. The formation of single phase (Nb_1/3Ta_1/3Ti_1/3)N_1−δ random solid solution and its compositional uniformity were confirmed by XRD and EDS, respectively. The effects of ball milling duration and limiting current density on phase formation were studied. Simulation based on Joule heating provides an estimate of the ultimate sample temperature of ~ 1850°C. Vickers hardness of the obtained (Nb_1/3Ta_1/3Ti_1/3)N_1−δ is 17.6 ± 0.6 GPa, which is comparable to similarly flash sintered ingredient binary nitrides of TaN and NbN. TGA in air shows that the oxidation resistance of (Nb_1/3Ta_1/3Ti_1/3)N_1−δ is better than that of TaN and NbN but inferior to TiN. The study demonstrates that reaction flash sintering can be a highly efficient technique for synthesizing bulk multicomponent ceramics for both material fundamental investigations and application development.     

Photoelastic and acousto-optical properties of Cs2HgCl4 crystals

We use a Mach-Zehdner interferometric technique to study the piezo-optical properties of Cs2HgCl4 crystals at room temperature. All piezo-optical (pi(mn)) and photoelastic (p(in)) tensor constants are obtained. A substantial photoelastic effect and low ultrasonic velocities in these crystals determine a relatively high figure of merit M2 for isotropic diffraction (for a certain geometry of acousto-optical interactions, M2 approximately 110 x 10(-15) s3/kg). The new material may be considered, therefore, a candidate for applications in acousto-optical devices. The dependence of the acoustic walk-off angle on the direction of sound propagation is calculated for the principal crystallographic planes.     

Photostable liquid‐crystal guest‐host nano‐materials for display applications

Abstract— We theoretically modeled the optical plasmon absorption of anisotropic metallic nanoparticles in a liquid‐crystal host medium. Metallic nanorods and spheroids act as pleochroic dopants with virtually unlimited photostability. Calculations predict that full‐color displays based on nanorod orientation driven by the transition from homogeneous to homeotropic LC alignment are feasible. These displays are expected to have large viewing angles without the need for polarizers or LC anchoring surfaces.     

Accelerated development of CuSbS2 thin film photovoltaic device prototypes

Development of alternative thin film photovoltaic technologies is an important research topic because of the potential of low‐cost, high‐efficiency solar cells to produce terawatt levels of clean power. However, this development of unexplored yet promising absorbers can be hindered by complications that arise during solar cell fabrication. Here, a high‐throughput combinatorial method is applied to accelerate development of photovoltaic devices, in this case, using the novel CuSbS₂ absorber via a newly developed three‐stage self‐regulated growth process to control absorber purity and orientation. Photovoltaic performance of the absorber, using the typical substrate CuIn_xGa_{1 − x}Se₂ (CIGS) device architecture, is explored as a function of absorber quality and thickness using a variety of back contacts. This study yields CuSbS₂ device prototypes with ~1% conversion efficiency, suggesting that the optimal CuSbS₂ device fabrication parameters and contact selection criteria are quite different than for CIGS, despite the similarity of these two absorbers. The CuSbS₂ device efficiency is at present limited by low short‐circuit current because of bulk recombination related to defects, and a small open‐circuit voltage because of a theoretically predicted cliff‐type conduction band offset between CuSbS₂ and CdS. Overall, these results illustrate both the potential and limits of combinatorial methods to accelerate the development of thin film photovoltaic devices using novel absorbers. Copyright © 2016 John Wiley & Sons, Ltd.     

Enhanced Electron Mobility Due to Dopant‐Defect Pairing in Conductive ZnMgO

The increase of the band gap in Zn_1‐xMg_xO alloys with added Mg facilitates tunable control of the conduction band alignment and the Fermi‐level position in oxide‐heterostructures. However, the maximal conductivity achievable by doping decreases considerably at higher Mg compositions, which limits practical application as a wide‐gap transparent conductive oxide. In this work, first‐principles calculations and material synthesis and characterization are combined to show that the leading cause of the conductivity decrease is the increased formation of acceptor‐like compensating intrinsic defects, such as zinc vacancies (V_Zn), which reduce the free electron concentration and decrease the mobility through ionized impurity scattering. Following the expectation that non‐equilibrium deposition techniques should create a more random distribution of oppositely charged dopants and defects compared to the thermodynamic limit, the paring between dopant Ga_Zn and intrinsic defects V_Zn is studied as a means to reduce the ionized impurity scattering. Indeed, the post‐deposition annealing of Ga‐doped Zn_0.7Mg_0.3O films grown by pulsed laser deposition increases the mobility by 50% resulting in a conductivity as high as σ = 475 S cm^‐1.     

A one-dimensional numerical model of acoustic wave propagation in a multilayered structure of a resistance spot weld

A one-dimensional model of acoustic wave propagation in a multilayered structure of a spot weld is developed. The inhomogeneity of the material properties due to the thermal inhomogeneity is included in the equation of motion. The model enables us to deal with arbitrary spatial distributions of Lamé constants and density. The model allows analysis of travel time, multiple reflections, and interference in a given geometry. Use of this model could provide information to help predict behavior of the waves in the transmission (reflection) mode at different plate thicknesses and welding settings.     

Solvent-free derivatization of pristine multi-walled carbon nanotubes with amines

We performed direct solvent-free amination of multi-walled carbon nanotubes (MWCNTs) with nonylamine, dodecylamine, octadecylamine, 4-phenylbutylamine and 1,8-ocanediamine at a temperature of 150-170 degrees C and reduced pressure. Thermogravimetric analysis and temperature-programmed desorption-mass spectrometry revealed that a major amine fraction decomposes in a temperature interval of 250-500 degrees C, thus existing on multi-walled carbon nanotubes as chemically bonded species; a minor amine fraction was found in physisorbed form. The new derivatization technique combines simplicity in implementation and attractive features of "green" chemistry. It requires no additional chemical activation, but thermal activation instead; it is relatively fast since it can be completed in about 2 h; the high temperature allows one to spontaneously remove excess amine from the nanotube and minimize the possibility of physical adsorption; there is no need to use an (organic) solvent medium. In the case of diamines (represented in this study by 1,8-ocanediamine), the functional groups introduced can be potentially used as chemical linkers for anchoring metal complexes and nanoparticles to multi-walled carbon nanotubes, for adsorption and concentration of trace metal ions.