Emergence of long-range order in BaTiO3 from local symmetry-breaking distortions

By using a symmetry motivated basis to evaluate local distortions against pair distribution function data (PDF), we show without prior bias, that the off-centre Ti displacements in the archetypal ferroelectric BaTiO3 are zone centred and rhombohedral-like in nature across its known ferroelectric and paraelectric phases. With our newly-gained insight we construct a simple Monte Carlo (MC) model which captures our main experimental findings and demonstrate how the rich crystallographic phase diagram of BaTiO3 emerges from correlations of local symmetry-breaking distortions alone. Our results strongly support the order-disorder picture for these phase transitions, but can also be reconciled with the soft-mode theory of BaTiO3 that is supported by some spectroscopic techniques.Comment: 5 pages, 3 figure

Designing a mobile augmented memory system for people with traumatic brain injuries

Augmented memory systems help people remember events in their lives. Individuals with Traumatic Brain Injury (TBI) often have memory impairments. We conducted a user study to learn about strategies individuals with TBI use to remember events in their lives. We explored what characteristics individuals with TBI expect of an augmented memory system. We then investigated these aspects in an initial mobile app design, and propose here a concept for a rehearsal application that addresses the issues found in our studies

Hydrostatic low-range pressure applications of the Paris–Edinburgh cell utilizing polymer gaskets for diffuse X-ray scattering measurements

The use of a polymeric (Torlon or polyamide–imide) gasket material in a Paris–Edinburgh pressure cell for in situ high-pressure X-ray scattering measurements is demonstrated. The quality of the data obtained in this way is suitable for Bragg and pair distribution function analysis

Compressibility and Electronic Structure of MgB2 up to 8 GPa

The lattice parameters of MgB2 up to pressures of 8 GPa were determined using high-resolution x-ray powder diffraction in a diamond anvil cell. The bulk modulus, B0, was determined to be 151 +-5 GPa. Both experimental and first-principles calculations indicate nearly isotropic mechanical behavior under pressure. This small anisotropy is in contrast to the 2 dimensional nature of the boron pi states. The pressure dependence of the density of states at the Fermi level and a reasonable value for the average phonon frequency account within the context of BCS theory for the reduction of Tc under pressure.Comment: REVTeX file. 4 pages, 4 figure

Reprobing the mechanism of negative thermal expansion in siliceous faujasite

Combined Rietveld refinement and pair distribution function analysis of total neutron scattering data unveils the finer details of the negative thermal expansion mechanism of siliceous faujasite.</p

Enhanced stability and local structure in biologically relevant amorphous materials containing pyrophosphate

There is increasing evidence that amorphous inorganic materials play a key role in biomineralisation in many organisms, however the inherent instability of synthetic analogues in the absence of the complex in vivo matrix limits their study and clinical exploitation. To address this, we report here an approach that enhances long-term stability to >1 year of biologically relevant amorphous metal phosphates, in the absence of any complex stabilisers, by utilising pyrophosphates (P2O7 4-); species themselves ubiquitous in vivo. Ambient temperature precipitation reactions were employed to synthesise amorphous Ca2P2O7.nH2O and Sr2P2O7.nH2O (3.8 < n < 4.2) and their stability and structure were investigated. Pair distribution functions (PDF) derived from synchrotron X-ray data indicated a lack of structural order beyond ~8 A° in both phases, with this local order found to resemble crystalline analogues. Further studies, including 1H and 31P solid state NMR, suggest the unusually high stability of these purely inorganic amorphous phases is partly due to disorder in the P–O–P bond angles within the P2O7 units, which impede crystallization, and to water molecules, which are involved in H-bonds of various strengths within the structures and hamper the formation of an ordered network. In situ high temperature powder X-ray diffraction data indicated that the amorphous nature of both phases surprisingly persisted to ~450° C. Further NMR and TGA studies found that above ambient temperature some water molecules reacted with P2O7 anions, leading to the hydrolysis of some P–O–P linkages and the formation of HPO4 2- anions within the amorphous matrix. The latter anions then recombined into P2O7 ions at higher temperatures prior to crystallization. Together, these findings provide important new materials with unexplored potential for enzyme-assisted resorption and establish factors crucial to isolate further stable amorphous inorganic materials

Sol–gel preparation of low oxygen content, high surface area silicon nitride and imidonitride materials

Reactions of Si(NHMe)4 with ammonia are effectively catalysed by small ammonium triflate concentrations, and can be used to produce free-standing silicon imide gels. Firing at various temperatures produces amorphous or partially crystallised silicon imidonitride/nitride samples with high surface areas and low oxygen contents. The crystalline phase is entirely α-Si3N4 and structural similarities are observed between the amorphous and crystallised materials

The DISTINCTIVE University Consortium: Structural Integrity

The Engineering and Physical Sciences Research Council (EPSRC) sponsored DISTINCTIVE consortium (Decommissioning, Immobilisation and Storage Solutions for Nuclear Waste Inventories) is developing technologies for civil infrastructure repair, in-situ subsurface waste immobilisation, and groundwater protection during construction and decommissioning. The consortium has contributed to the development of skilled cross-disciplinary civil engineers and scientists, that have the knowledge and experience required to develop engineering solutions tailored for application within radiologically contaminated sites. The Structural Integrity Theme focuses on challenges ranging from site-scale infrastructure preservation and restoration, through injectable ground barriers for risk mitigation, to the remote characterisation and handling of individual waste packages. The main aim of the theme is to develop novel engineering solutions, tailored for use on radiologically contaminated sites, for: ground protection; infrastructure characterisation; concrete restoration and waste characterisation. Technologies should minimise current, and future, radiation exposure of the workforce whilst providing economically viable engineering solutions