First-principle studies of the formation and diffusion of hydrogen vacancies in magnesium hydride

Ab initio density functional theory (DFT) calculations are performed to study the formation and diffusion of hydrogen vacancies on MgH2(110) surface and in bulk. We find that the formation energies for a single H-vacancy increase slightly from the surface to deep layers. The energies for creating adjacent surface divancacies at two inplane sites and at an inplane and a bridge site are even smaller than that for the formation of a single H-vacancy, a fact that is attributed to the strong vacancy−vacancy interactions. The diffusion of an H-vacancy from an in-plane site to a bridge site on the surface has the smallest activation barrier calculated at 0.15 eV and should be fast at room temperature. The activation barriers computed for H-vacancy diffusion from the surface into sublayers are all less than 0.70 eV, which is much smaller than the activation energy for desorption of hydrogen on the MgH2(110) surface (1.78−2.80 eV/H2). This suggests that surface desorption is more likely than vacancy diffusion to be rate determining, such that finding effective catalyst on the MgH2 surface to facilitate desorption will be very important for improving overall dehydrogenation performance.

First-principle study of adsorption of hydrogen on ti-doped Mg(0001) surface

Ab initio density functional theory (DFT) calculations are performed to study the adsorption of H2 molecules on a Ti-doped Mg(0001) surface. We find that two hydrogen molecules are able to dissociate on top of the Ti atom with very small activation barriers (0.103 and 0.145 eV for the first and second H2 molecules, respectively). Additionally, a molecular adsorption state of H2 above the Ti atom is observed for the first time and is attributed to the polarization of the H2 molecule by the Ti cation. Our results parallel recent findings for H2 adsorption on Ti-doped carbon nanotubes or fullerenes. They provide new insight into the preliminary stages of hydrogen adsorption onto Ti-incorporated Mg surfaces.

Mg-based nanocomposites with high capacity and fast kinetics for hydrogen storage

Magnesium and its alloys have shown a great potential in effective hydrogen storage due to their advantages of high volumetric/gravimetric hydrogen storage capacity and low cost. However, the use of these materials in fuel cells for automotive applications at the present time is limited by high hydrogenation temperature and sluggish sorption kinetics. This paper presents the recent results of design and development of magnesium-based nanocomposites demonstrating the catalytic effects of carbon nanotubes and transition metals on hydrogen adsorption in these materials. The results are promising for the application of magnesium materials for hydrogen storage, with significantly reduced absorption temperatures and enhanced ab/desorption kinetics. High level Density Functional Theory calculations support the analysis of the hydrogenation mechanisms by revealing the detailed atomic and molecular interactions that underpin the catalytic roles of incorporated carbon and titanium, providing clear guidance for further design and development of such materials with better hydrogen storage properties.

Catalytic effects of subsurface carbon in the chemisorption of hydrogen on a Mg(0001) surface: an ab-initio study

Ab initio density functional theory (DFT) calculations are performed to explore possible catalytic effects on the dissociative chemisorption of hydrogen on a Mg(0001) surface when carbon is incorporated into Mg materials. The computational results imply that a C atom located initially on a Mg(0001) surface can migrate into the subsurface and occupy an fcc interstitial site, with charge transfer to the C atom from neighboring Mg atoms. The effect of subsurface C on the dissociation of H2 on the Mg(0001) surface is found to be relatively marginal: a perfect sublayer of interstitial C is calculated to lower the barrier by 0.16 eV compared with that on a pure Mg(0001) surface. Further calculations reveal, however, that sublayer C may have a significant effect in enhancing the diffusion of atomic hydrogen into the sublayers through fcc channels. This contributes new physical understanding toward rationalizing the experimentally observed improvement in absorption kinetics of H2 when graphite or single walled carbon nanotubes (SWCNT) are introduced into the Mg powder during ball milling.

The role of Ti as a catalyst for the dissociation of hydrogen on a Mg(0001) surface

In this paper, the dissociative chemisorption of hydrogen on both pure and Ti-incorporated Mg(0001) surfaces are studied by ab initio density functional theory (DFT) calculations. The calculated dissociation barrier of hydrogen molecule on a pure Mg(0001) surface (1.05 eV) is in good agreement with comparable theoretical studies. For the Ti-incorporated Mg(0001) surface, the activated barrier decreases to 0.103 eV due to the strong interaction between the molecular orbital of hydrogen and the d metal state of Ti. This could explain the experimentally observed improvement in absorption kinetics of hydrogen when transition metals have been introduced into the magnesium materials.

Visual code annotations for cyberphysical programming

User interfaces for source code editing are a crucial component in any software development environment, and in many editors visual annotations (overlaid on the textual source code) are used to provide important contextual information to the programmer. This paper focuses on the real-time programming activity of ‘cyberphysical’ programming, and considers the type of visual annotations which may be helpful in this programming context.

CubIT : Large-scale multi-user presentation and collaboration

CubIT is a multi-user, large-scale presentation and collaboration framework installed at the Queensland University of Technology’s (QUT) Cube facility, an interactive facility made up 48 multi-touch screens and very large projected display screens. CubIT was built to make the Cube facility accessible to QUT’s academic and student population. The system allows users to upload, interact with and share media content on the Cube’s very large display surfaces. CubIT implements a unique combination of features including RFID authentication, content management through multiple interfaces, multi-user shared workspace support, drag and drop upload and sharing, dynamic state control between different parts of the system and execution and synchronisation of the system across multiple computing nodes.

Mechanical testing and modelling of a bone-implant construct

Finite Element modelling of bone fracture fixation systems allows computational investigation of the deformation response of the bone to load. Once validated, these models can be easily adapted to explore changes in design or configuration of a fixator. The deformation of the tissue within the fracture gap determines its healing and is often summarised as the stiffness of the construct. FE models capable of reproducing this behaviour would provide valuable insight into the healing potential of different fixation systems. Current model validation techniques lack depth in 6D load and deformation measurements. Other aspects of the FE model creation such as the definition of interfaces between components have also not been explored. This project investigated the mechanical testing and FE modelling of a bone– plate construct for the determination of stiffness. In depth 6D measurement and analysis of the generated forces, moments and movements showed large out of plane behaviours which had not previously been characterised. Stiffness calculated from the interfragmentary movement was found to be an unsuitable summary parameter as the error propagation is too large. Current FE modelling techniques were applied in compression and torsion mimicking the experimental setup. Compressive stiffness was well replicated, though torsional stiffness was not. The out of plane behaviours prevalent in the experimental work were not replicated in the model. The interfaces between the components were investigated experimentally and through modification to the FE model. Incorporation of the interface modelling techniques into the full construct models had no effect in compression but did act to reduce torsional stiffness bringing it closer to that of the experiment. The interface definitions had no effect on out of plane behaviours, which were still not replicated. Neither current nor novel FE modelling techniques were able to replicate the out of plane behaviours evident in the experimental work. New techniques for modelling loads and boundary conditions need to be developed to mimic the effects of the entire experimental system.

Supporting collaboration in large-scale multi-user workspaces

CubIT is a multi-user, large-scale presentation and collaboration framework installed at the Queensland University of Technology’s (QUT) Cube facility, an interactive facility made up 48 multi-touch screens and very large projected display screens. The CubIT system allows users to upload, interact with and share their own content on the Cube’s display surfaces. This paper outlines the collaborative features of CubIT which are implemented via three user interfaces, a large-screen multi-touch interface, a mobile phone and tablet application and a web-based content management system. Each of these applications plays a different role and supports different interaction mechanisms supporting a wide range of collaborative features including multi-user shared workspaces, drag and drop upload and sharing between users, session management and dynamic state control between different parts of the system.

Mechanical properties of bioinspired bicontinuous nanocomposites

Inspired by the wonderful properties of some biological composites in nature, we performed molecular dynamics simulations to investigate the mechanical behavior of bicontinuous nanocomposites. Three representative types of bicontinuous composites, which have regular network, random network, and nacre inspired microstructures respectively, were studied and the results were compared with those of a honeycomb nanocomposite with only one continuous phase. It was found that the mechanical strength of nanocomposites in a given direction strongly depends on the connectivity of microstructure in that direction. Directional isotropy in mechanical strength and easy manufacturability favor the random network nanocomposites as a potentially great bioinspired composite with balanced performances. In addition, the tensile strength of random network nanocomposites is less sensitive to the interfacial failure, owing to its super high interface-to-volume ratio and random distribution of internal interfaces. The results provide a useful guideline for design and optimization of advanced nanocomposites with superior mechanical properties.

Stitching at the boundaries : Vietnamese garment industry workers in transnational spaces

This paper explores the interfaces between the transnational politics of labour and the experiences of Vietnamese women garment workers both in Vietnam and as migrants to other countries. As the global industries have come to organise much of the contemporary economic system, so too have they crossed national boundaries in search of cheap labour. At the same time enclaves of migrant disadvantage within the multi-ethnic nation-states of the developed world have also provided workers for the manufacture of clothing. In the case of Australia, these workers are mostly home-based and not in factories. In this paper I explore Vietnamese women's different incorporations into the garment industry in various locations – in Australia, in Vietnam, and in American Samoa. In so doing, I provide an analysis of the links between gender, global power relations and the contradictory space of transnational exchange.

Graphyne and graphdiyne : versatile catalysts for dehydrogenation of light metal complex hydrides

The interaction between new two-dimensional carbon allotropes, i.e. graphyne (GP) and graphdiyne (GD), and light metal complex hydrides LiAlH4, LiBH4, and NaAlH4 was studied using density functional theory (DFT) incorporating long range van der Waals dispersion correction. The light metal complex hydrides show much stronger interaction with GP and GP than that with fullerene due to the well defined pore structure. Such strong interactions greatly affect the degree of charge donation from the alkali metal atom to AlH4 or BH4, consequently destabilizing the Al-H or B-H bonds. Compared to the isolated light metal complex hydride, the presence of GP or GD can lead to a significant reduction of the hydrogen removal energy. Most interestingly, the hydrogen removal energies for LiBHx on GP and with GD are found to be lowered at all the stages (x from 4 to 1) whereas the H-removal energy in the third stage is increased for LiBH4 on fullerene. In addition, the presence of uniformly distributed pores on GP and GD is expected to facilitate the dehydrogenation of light metal complex hydrides. The present results highlight new interesting materials to catalyze light metal complex hydrides for potential application as media for hydrogen storage. Since GD has been successfully synthesized in a recent experiment, we hope the present work will stimulate further experimental investigations in this direction.

The impact of interface modality on police officers' visual behaviour when using an in-vehicle system

Background Standard operating procedures state that police officers should not drive while interacting with their mobile data terminal (MDT) which provides in-vehicle information essential to police work. Such interactions do however occur in practice and represent a potential source of driver distraction. The MDT comprises visual output with manual input via touch screen and keyboard. This study investigated the potential for alternative input and output methods to mitigate driver distraction with specific focus on eye movements. Method Nineteen experienced drivers of police vehicles (one female) from the NSW Police Force completed four simulated urban drives. Three drives included a concurrent secondary task: imitation licence plate search using an emulated MDT. Three different interface methods were examined: Visual-Manual, Visual-Voice, and Audio-Voice (“Visual” and “Audio” = output modality; “Manual” and “Voice” = input modality). During each drive, eye movements were recorded using FaceLAB™ (Seeing Machines Ltd, Canberra, ACT). Gaze direction and glances on the MDT were assessed. Results The Visual-Voice and Visual-Manual interfaces resulted in a significantly greater number of glances towards the MDT than Audio-Voice or Baseline. The Visual-Manual and Visual-Voice interfaces resulted in significantly more glances to the display than Audio-Voice or Baseline. For longer duration glances (>2s and 1-2s) the Visual-Manual interface resulted in significantly more fixations than Baseline or Audio-Voice. The short duration glances (<1s) were significantly greater for both Visual-Voice and Visual-Manual compared with Baseline and Audio-Voice. There were no significant differences between Baseline and Audio-Voice. Conclusion An Audio-Voice interface has the greatest potential to decrease visual distraction to police drivers. However, it is acknowledged that an audio output may have limitations for information presentation compared with visual output. The Visual-Voice interface offers an environment where the capacity to present information is sustained, whilst distraction to the driver is reduced (compared to Visual-Manual) by enabling adaptation of fixation behaviour.

Recognising facial expressions with noisy data

Techniques to improve the automated analysis of natural and spontaneous facial expressions have been developed. The outcome of the research has applications in several fields including national security (eg: expression invariant face recognition); education (eg: affect aware interfaces); mental and physical health (eg: depression and pain recognition).

Assessment of police subjective workload and preference for using a voice-based interface during simulated driving

Police in-vehicle systems include a visual output mobile data terminal (MDT) with manual input via touch screen and keyboard. This study investigated the potential for voice-based input and output modalities for reducing subjective workload of police officers while driving. Nineteen experienced drivers of police vehicles (one female) from New South Wales (NSW) Police completed four simulated urban drives. Three drives included a concurrent secondary task: an imitation licence number search using an emulated MDT. Three different interface output-input modalities were examined: Visual-Manual, Visual-Voice, and Audio-Voice. Following each drive, participants rated their subjective workload using the NASA - Raw Task Load Index and completed questions on acceptability. A questionnaire on interface preferences was completed by participants at the end of their session. Engaging in secondary tasks while driving significantly increased subjective workload. The Visual-Manual interface resulted in higher time demand than either of the voice-based interfaces and greater physical demand than the Audio-Voice interface. The Visual-Voice and Audio-Voice interfaces were rated easier to use and more useful than the Visual-Manual interface, although not significantly different from each other. Findings largely echoed those deriving from the analysis of the objective driving performance data. It is acknowledged that under standard procedures, officers should not drive while performing tasks concurrently with certain invehicle policing systems; however, in practice this sometimes occurs. Taking action now to develop voice-based technology for police in-vehicle systems has potential to realise visions for potentially safer and more efficient vehicle-based police work.