Defect mechanisms in BaTiO3‐BiMO3 ceramics

Often, addition of BiMO₃ to BaTiO₃ (BT) leads to improvement in resistivity with a simultaneous shift to n‐type conduction from p‐type for BT. In considering one specific BiMO₃ composition, that is, Bi(Zn_1/2Ti_1/2)O₃ (BZT), several prospective candidates for the origin of this n‐type behavior in BT‐BZT were studied—loss of volatile cations, oxygen vacancies, bismuth present in multiple valence states and precipitation of secondary phases. Combined x‐ray and neutron diffraction, prompt gamma neutron activation analysis and electron energy loss spectroscopy suggested much higher oxygen vacancy concentration in BT‐BZT ceramics (>4%) as compared to BT alone. X‐ray photoelectron spectroscopy and x‐ray absorption spectroscopy did not suggest the presence of bismuth in multiple valence states. At the same time, using transmission electron microscopy, some minor secondary phases were observed, whose compositions were such that they could result in effective donor doping in BT‐BZT ceramics. Using experimentally determined thermodynamic parameters for BT and slopes of Kröger‐Vink plots, it has been suggested that an ionic compensation mechanism is prevalent in these ceramics instead of electronic compensation. These ionic defects have an effect of shifting the conductivity minimum in the Kröger‐Vink plots to higher oxygen partial pressure values in BT‐BZT ceramics as compared to BT, resulting in a significantly higher resistivity values in air atmosphere and n‐type behavior. This provides an important tool to tailor transport properties and defects in BT‐BiMO₃ ceramics, to make them better suited for dielectric or other applications.     

A flowsheet model for the development of a continuous process for pharmaceutical tablets: An industrial perspective

A dynamic model of a continuous direct compression process for pharmaceutical tablets is presented. The objective is to assess the impact of the variability from the feeder system on the concentration of drug in the powder in the feed frame of a tablet press. The model is based on principles of dispersed flow from the reaction engineering field. An estimability analysis was performed to understand the impact of the available measurements on the estimated parameters and suggest better ways to approach the parametrization. Predictions are successfully contrasted with experimental data. The model is used to produce residence time distributions at different process conditions and a graphical representation of the allowable range of disturbances in the feeders that can be mitigated by the process. The model was used in support of the method development for an online near infrared sensor. © 2017 American Institute of Chemical Engineers AIChE J, 64: 511–525, 2018     

A planning aid for human factors evaluation practice

. The work reported here attempts to address Human-Computer Interaction (HCI) design problems by the creation of support for the conceptualization of such problems during evaluation. This support takes the form of a planning aid intended to aid novice human factors practitioners(recently qualified graduates, for example) to evaluate interactive work systems. The planning aidprovides a structure for relating and recruiting techniques used in Human Factors (HF) evaluations. It incorporates relevant information for planning an evaluation (e.g., evaluation methods themselves), and offers advice in the form of heuristics about the use of the methods, their selection, and configuration. The output of the planning aid is an evaluation plan.This paper reports the development of the planning aid, and illustrates its application with a case study. Two assessments of the planning aid with novice HF practitioners are also presented and discussed.     

Refactoring in Maintenance and Development of Z Specifications and Proofs

Once you have proved your refinement correct, that is not the end. Real products, and their accompanying specifications, develop over time, with new improved versions having added functionality. There are new maintenance issues that arise when altering and upgrading pre-existing large specifications and their respective proofs.We show how concepts from refactoring can be used to structure this process, and provide a means for well-defined, disciplined modifications. Additionally, we discuss how the analogy between proof and refactoring, as meaning preserving transforms, can be used to suggest the development of a refactoring toolset, and thence a refinement toolset.     

Dynamically Driven Emergence in a Nanomagnetic System

Emergent behaviors occur when simple interactions between a system's constituent elements produce properties that the individual elements do not exhibit in isolation. This article reports tunable emergent behaviors observed in domain wall (DW) populations of arrays of interconnected magnetic ring-shaped nanowires under an applied rotating magnetic field. DWs interact stochastically at ring junctions to create mechanisms of DW population loss and gain. These combine to give a dynamic, field-dependent equilibrium DW population that is a robust and emergent property of the array, despite highly varied local magnetic configurations. The magnetic ring arrays’ properties (e.g., non-linear behavior, “fading memory” to changes in field, fabrication repeatability, and scalability) suggest they are an interesting candidate system for realizing reservoir computing (RC), a form of neuromorphic computing, in hardware. By way of example, simulations of ring arrays performing RC approaches 100% success in classifying spoken digits for single speakers.     

Aluminum Oxide at the Monolayer Limit via Oxidant-Free Plasma-Assisted Atomic Layer Deposition on GaN

Atomic layer deposition (ALD) is an essential tool in semiconductor device fabrication that allows the growth of ultrathin and conformal films to precisely form heterostructures and tune interface properties. The self-limiting nature of the chemical reactions during ALD provides excellent control over the layer thickness. However, in contrast to idealized growth models, it is challenging to create continuous monolayers by ALD because surface inhomogeneities and precursor steric interactions result in island growth. Thus, the ability to create closed monolayers by ALD would offer new opportunities for controlling interfacial charge and mass transport in semiconductor devices, as well as for tailoring surface chemistry. Here, encapsulation of c-plane gallium nitride (GaN) with ultimately thin (≈3 Å) aluminum oxide (AlO_x) is reported, which is enabled by the partial conversion of the GaN surface oxide into AlO_x using sequential exposure to trimethylaluminum (TMA) and hydrogen plasma. Introduction of monolayer AlO_x decreases the work function and enhances reactivity with phosphonic acids under standard conditions, which results in self-assembled monolayers with densities approaching the theoretical limit. Given the high reactivity of TMA with surface oxides, the presented approach likely can be extended to other dielectrics and III–V-based semiconductors, with relevance for applications in optoelectronics, chemical sensing, and (photo)electrocatalysis.     

Modelling anomalous diffusion using fractional Bloch–Torrey equations on approximate irregular domains

Diffusion-weighted imaging is an in vivo, non-invasive medical diagnosis technique that uses the Brownian motion of water molecules to generate contrast in the image and therefore reveals exquisite details about the complex structures and adjunctive information of its surrounding biological environment. Recent work highlights that the diffusion-induced magnetic resonance imaging signal loss deviates from the classic monoexponential decay. To investigate the underlying mechanism of this deviated signal decay, diffusion is re-examined through the Bloch–Torrey equation by using fractional calculus with respect to both time and space. In this study, we explore the influence of the complex geometrical structure on the diffusion process. An effective implicit alternating direction method implemented on approximate irregular domains is proposed to solve the two-dimensional time–space Riesz fractional partial differential equation with Dirichlet boundary conditions. This scheme is proved to be unconditionally stable and convergent. Numerical examples are given to support our analysis. We then applied the proposed numerical scheme with some decoupling techniques to investigate the magnetisation evolution governed by the time–space fractional Bloch–Torrey equations on irregular domains.     

Multidirectional Subspace Expansion for One-Parameter and Multiparameter Tikhonov Regularization

Tikhonov regularization is a popular method to approximate solutions of linear discrete ill-posed problems when the observed or measured data is contaminated by noise. Multiparameter Tikhonov regularization may improve the quality of the computed approximate solutions. We propose a new iterative method for large-scale multiparameter Tikhonov regularization with general regularization operators based on a multidirectional subspace expansion. The multidirectional subspace expansion may be combined with subspace truncation to avoid excessive growth of the search space. Furthermore, we introduce a simple and effective parameter selection strategy based on the discrepancy principle and related to perturbation results.     

Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses

B₂O₃/SiO₂ substitution in 55S4.3 bioactive glasses with 5 mol% of SrO has been synthesized and characterized to understand their structure and bioactivity as a function of composition by combining experimental and computer simulation techniques. Raman spectrometry, X-ray diffraction (XRD) and Fourier transform infrared spectrometry (FTIR) were utilized to characterize the structural changes induced by boron content and to identify the formation of hydroxyapatite (HAp). In vitro bioactivity tests were performed in simulated body fluid with a fixed glass mass to solution volume ratio and a particle size range. Needle-like HAp was found to form on the surface of the 55S4.3 with SrO sample from scanning electron microscopy and confirmed from XRD and FTIR. In addition to the experimental efforts, these glasses were also simulated using classical molecular dynamics simulations with partial charge potentials and recently developed parameters for boron oxide to understand their short- and medium-range structures. The glasses from simulations were analyzed in terms of the local structure around the glass network formers, especially the boron coordination number, and found to agree well with theoretical models. The medium-range structural information such as Q _n distribution and network connectivity was also obtained and used to understand the compositional dependence of property and bioactivity. The results show that additional boron oxide increased the network connectivity of the 55S4.3 glass and inhibited or delayed the formation of HAp in vitro.