Review of computational approaches to predict the thermodynamic stability of inorganic solids

Journal of Materials Science - Improvements in the efficiency and availability of quantum chemistry codes, supercomputing centers, and open materials databases have transformed the accessibility of...     

Applications of analytical electron microscopy to guide the design of boron carbide

Compositional analysis of boron carbide on nanometer length scales to examine or interpret atomic mechanisms, for example, solid-state amorphization or grain-boundary segregation, is challenging. This work reviews advancements in high-resolution microanalysis to characterize multiple generations of boron carbide. First, ζ-factor microanalysis will be introduced as a powerful (scanning) transmission electron microscopy ((S)TEM) analytical framework to accurately characterize boron carbide. Three case studies involving the application of ζ-factor microanalysis will then be presented: (1) accurate stoichiometry determination of B-doped boron carbide using ζ-factor microanalysis and electron energy loss spectroscopy, (2) normalized quantification of silicon grain-boundary segregation in Si-doped boron carbide, and (3) calibration of a scanning electron microscope X-ray energy-dispersive spectroscopy (XEDS) system to measure compositional homogeneity differences of B/Si-doped arc-melted boron carbides in the as-melted and annealed conditions. Overall, the improvement and application of advanced analytical tools have helped better understand processing–microstructure–property relationships and successfully manufacture high-performance ceramics.     

A thermal perspective of flash sintering: The effect of AC current ramp rate on microstructure evolution

In flash sintering experiments, the thermal history of the sample is key to understanding the mechanisms underlying densification rate and final properties. By combining robust temperature measurements with current-ramp-rate control, this study examined the effects of the thermal profile on the flash sintering of yttria-stabilized zirconia, with experiments ranging from a few seconds to several hours. The final density was maximized at slower heating rates, although processes slower than a certain threshold led to grain growth. The amount of grain growth observed was comparable to a similar conventional thermal process. The bulk electrical conductivity correlated with the maximum temperature and cooling rate. The only property that exhibited behavior that could not be attributed to solely the thermal profile was the grain boundary conductivity, which was consistently higher than conventional in flash sintered samples. These results suggest that, during flash sintering, athermal electric field effects are relegated to the grain boundary.     

Efficient monitoring of hyperproperties using prefix trees

Hyperproperties, such as non-interference and observational determinism, relate multiple computation traces with each other and are thus not monitorable by tools that consider computations in isolation. We present the monitoring approach implemented in the latest version of \(\text {RVHyper}\), a runtime verification tool for hyperproperties. The input to the tool are specifications given in the temporal logic \(\text {HyperLTL}\), which extends linear-time temporal logic (LTL) with trace quantifiers and trace variables. \(\text {RVHyper}\) processes execution traces sequentially until a violation of the specification is detected. In this case, a counterexample, in the form of a set of traces, is returned. \(\text {RVHyper}\) employs a range of optimizations: a preprocessing analysis of the specification and a procedure that minimizes the traces that need to be stored during the monitoring process. In this article, we introduce a novel trace storage technique that arranges the traces in a tree-like structure to exploit partially equal traces. We evaluate \(\text {RVHyper}\) on existing benchmarks on secure information flow control, error correcting codes, and symmetry in hardware designs. As an example application outside of security, we show how \(\text {RVHyper}\) can be used to detect spurious dependencies in hardware designs.

     

Practices,projects and portfolios: Current research trends and new directions

Project portfolio management (PPM) bridges strategy and project management. Traditional research in PPM has primarily investigated the rational, top-down and structural aspects of strategizing. By doing so, it has failed to focus on the underlying practices that are triggered by the strategy and how these practices frame strategy implementation. Practice-based research provides a methodological lens to explore the reality of strategic enactment through the project portfolio. Practice-based perspectives are under-represented in PPM research; therefore the aim of this paper is to provide an agenda for further practice-based research in PPM. Central to this agenda is a concern with various aspects of practice, including its discursivity, representation, dynamic capabilities, leadership and materiality.     

Time-Resolved Structural Kinetics of an Organic Mixed Ionic–Electronic Conductor

The structure and packing of organic mixed ionic–electronic conductors have an especially significant effect on transport properties. In operating devices, this structure is not fixed but is responsive to changes in electrochemical potential, ion intercalation, and solvent swelling. Toward this end, the steady-state and transient structure of the model organic mixed conductor, poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS), is characterized using multimodal time-resolved operando techniques. Steady-state operando X-ray scattering reveals a doping-induced lamellar expansion of 1.6 Å followed by 0.4 Å relaxation at high doping levels. Time-resolved operando X-ray scattering reveals asymmetric rates of lamellar structural change during doping and dedoping that do not directly depend on potential or charging transients. Time-resolved spectroscopy establishes a link between structural transients and the complex kinetics of electronic charge carrier subpopulations, in particular the polaron–bipolaron equilibrium. These findings provide insight into the factors limiting the response time of organic mixed-conductor-based devices, and present the first real-time observation of the structural changes during doping and dedoping of a conjugated polymer system via X-ray scattering.     

Strengthening housing finance in emerging markets: the savings and credit cooperative organisation (SACCO) model in Kenya

Abstract

Savings have long been an essential source of funding for credit. Whether in Europe, North America, Africa, Asia or Latin America, community-based financial institutions have relied on deposits to make financial services accessible to moderate-income borrowers. Despite the foundational role savings and loans have had in financial sector development, emerging markets have largely overlooked the important role these institutions can have in providing shelter credit in their own contexts. Savings and Credit Cooperative Organisations (SACCOs) in the Republic of Kenya illustrate the potential model for deposit-based lending to deliver housing finance for many of the country’s underserved prospective borrowers. This study draws upon the experiences of several savings and loan associations in the industrialized world with applications towards improving the Kenyan SACCO model that provides the most extensive credit union loans on the African continent. The article concludes community finance institutions merit strong consideration towards helping overcome the housing finance sector underdevelopment too often experienced in the developing world.     

Validation of two-layer model for underexpanded hydrogen jets

Previous studies have shown that the two-layer model more accurately predicts hydrogen dispersion than the conventional notional nozzle models without significantly increasing the computational expense. However, the model was only validated for predicting the concentration distribution and has not been adequately validated for predicting the velocity distributions. In the present study, particle imaging velocimetry (PIV) was used to measure the velocity field of an underexpanded hydrogen jet released at 10 bar from a 1.5 mm diameter orifice. The two-layer model was the used to calculate the inlet conditions for a two-dimensional axisymmetric CFD model to simulate the hydrogen jet downstream of the Mach disk. The predicted velocity spreading and centerline decay rates agreed well with the PIV measurements. The predicted concentration distribution was consistent with data from previous planar Rayleigh scattering measurements used to verify the concentration distribution predictions in an earlier study. The jet spreading was also simulated using several widely used notional nozzle models combined with the integral plume model for comparison. These results show that the velocity and concentration distributions are both better predicted by the two-layer model than the notional nozzle models to complement previous studies verifying only the predicted concentration profiles. Thus, this study shows that the two-layer model can accurately predict the jet velocity distributions as well as the concentration distributions as verified earlier. Though more validation studies are needed to improve confidence in the model and increase the range of validity, the present work indicates that the two-layer model is a promising tool for fast, accurate predictions of the flow fields of underexpanded hydrogen jets.