First principles based atomistic modeling of phase stability in PMN-xPT

We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of concentration and temperature, using site occupancies within the random site model. In our simulations, PMN is cubic at all temperatures and behaves as a polar glass. As a small amount of Ti is added, a weak polar state develops, but structural disorder dominates, and the symmetry is rhombohedral. As more Ti is added the ground state is clearly polar and the system is ferroelectric, but with easy rotation of the polarization direction. In the high Ti content region, the solid solution adopts ferroelectric behavior similar to PT, with tetragonal symmetry. The ground state sequence with increasing Ti content is R-MB-O-MC-T. The high temperature phase is cubic at all compositions. Our simulations give the slope of the morphotropic phase boundaries, crucial for high temperature applications. We find that the phase diagram PMN-xPT can be understood within the random site model.Comment: 27 pages, 9 figure

Embedded-Cluster Calculations in a Numeric Atomic Orbital Density-Functional Theory Framework

We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential functionality into FHI-aims to describe cations at the QM/MM boundary through effective core potentials and therewith prevent spurious overpolarization of the electronic density. Based on numeric atomic orbital basis sets, FHI-aims offers particularly efficient access to exact exchange and second order perturbation theory, rendering the established QM/MM setup an ideal tool for hybrid and double-hybrid level DFT calculations of solid systems. We illustrate this capability by calculating the reduction potential of Fe in the Fe-substituted ZSM-5 zeolitic framework and the reaction energy profile for (photo-)catalytic water oxidation at TiO2(110).Comment: 12 pages, 4 figure

Stable isotope values in modern bryozoan carbonate from New Zealand and implications for paleoenvironmental interpretation

Bryozoan carbonate contains useful geochemical evidence of temperate shelf paleoenvironments. Stable isotope values were determined for 103 modern marine bryozoan skeletons representing 30 species from New Zealand. δ18O values range from -1.4 to 2.8 VPDB, while δ13C range from -4.5 to 2.8 VPDB (values uncorrected for mineralogical variation). These values are distinct from those of both tropical marine skeletons and New Zealand Tertiary fossils. Most bryozoans secrete carbonate in or near isotopic equilibrium with sea water, except for Celleporina and Steginoporella. The complex and variable mineralogies of the bryozoans reported here make correction for mineralogical effects problematic. Nevertheless, mainly aragonitic forms display higher isotope values, as anticipated. Both temperature and salinity constrain δ18O and δ13C values, and vary with latitude and water depth. Ten samples from a single branch of Cinctipora elegans from the Otago shelf cover a narrow range, although the striking difference in carbon isotope values between the endozone and exozone probably reflects different mineralisation histories. Our stable isotope results from three different laboratories on a single population from a single location are encouragingly consistent. Monomineralic bryozoans, when carefully chosen to avoid species suspected of vital fractionation, have considerable potential as geochemical paleoenvironmental indicators, particularly in temperate marine environments where bryozoans are dominant sediment producers

Computer memories: the history of computer form

This paper looks at the computer as a truly global form. The similar beige boxes found in offices across the world are analysed from the perspective of design history rather than that of the history of science and technology. Through the exploration of an archive of computer manufacturer's catalogues and concurrent design texts, this paper examines the changes that have occurred in the production and consumption of the computer in the context of the workplace, from its inception as a room-sized mainframe operated through a console of flashing lights, to the personal computer as a 'universal' form, reproduced by many manufacturers. It shows how the computer in the past has been as diverse as any other product, and asks how and why it now appears as a standardised, sanitised object. In doing so our relationship with the office computer, past and present is explored, revealing a complex history of vicissitude.</p

Mixed income housing (MIH)

Mixed Income Housing (MIH) is the outcome of a deliberate effort to build a mixed-income development, usually including a variety of housing typologies, sometime combined with the goal of creating a mixed-tenure development. International consensus on a more specific definition of MIH does not exist; instead, multiple expressions can be equally used, with similar meaning. The expression MIH is mainly used within the USA context where it is sometime replaced by mixed-income neighborhood. In Europe, MIH tend to fall within initiatives on (sustainable) urban regeneration, neighborhood restructuring, urban renewal, while the UK legislation often refers to “pepper-potting” with respect to different tenures in the same neighborhood aimed to achieve MIH. Non-English-speaking countries tend to use different terms. The MIH policies are challenged by a specific connotation, i.e., in the United States it is the combination between urban poverty and black or Latinos ghettoes; hence, spatial segregation is combined with racial considerations which are less present in other countries, except for South Africa. In the USA, desegregation in public housing estates became a legal obligation following the famous 1969 Gautreaux case, because of the application of the 1964 Civil Rights Act prohibiting racial discrimination in federally funded activities

AMSA Conference Indigenous Workshop Summary

This report summarises a two-day Indigenous Workshop at the 2022 Australian Marine Sciences Association Conference. The workshop was the seventh to be supported by the National Environmental Science Program and the most significant to date in terms of Indigenous leadership and attendance. Indigenous participants from 45 language groups joined others from government, research and non-profit agencies. Indigenous organisations expressed a clear desire to work with government and research agencies to enable effective co-development of research, and to establish a nationally coordinated approach to Indigenous-led research and monitoring. The two-day Indigenous workshop brought together Indigenous leaders and community members from across the nation. This was a rare occasion for Indigenous Australians to come together and provide input into two important focal areas. 1. Collaborate and strategise on the research priorities, opportunities and constraints for Indigenous participation and leadership in environmental research in Australia’s marine and coastal regions. 2. Discuss the need for a National Indigenous Environmental Research Network (NIERN)

(Dis)connected communities and sustainable place-making

Why, despite a recent surge in the UK in “sustainable communities” policy discourse, do so many community-led sustainability initiatives remain fragmented, marginal and disconnected from local government strategies? How can community- and government-led sustainability initiatives be better integrated such that they add significantly to a denser matrix and cluster of sustainable places? These questions, we argue, lie at the heart of current sustainable place-making debates. With particular reference to two spatial scales of analysis and action, the small town of Stroud, England and the city of Cardiff, Wales, we explore the twin processes of disconnection and connection between community sustainability activists and local state actors. We conclude that whilst there will always remain a need for community groups to protect the freedom which comes from acting independently, for community activists and policy-makers alike, there are nevertheless a series of mutual benefits to be had from co-production. However, in setting out these benefits we also emphasise the dual need for local government to play a much more nuanced, integrative and facilitatory role, in addition to, but separate from, its more traditional regulatory role

Uniting statistical and individual-based approaches for animal movement modelling

<div><p>The dynamic nature of their internal states and the environment directly shape animals' spatial behaviours and give rise to emergent properties at broader scales in natural systems. However, integrating these dynamic features into habitat selection studies remains challenging, due to practically impossible field work to access internal states and the inability of current statistical models to produce dynamic outputs. To address these issues, we developed a robust method, which combines statistical and individual-based modelling. Using a statistical technique for forward modelling of the IBM has the advantage of being faster for parameterization than a pure inverse modelling technique and allows for robust selection of parameters. Using GPS locations from caribou monitored in Québec, caribou movements were modelled based on generative mechanisms accounting for dynamic variables at a low level of emergence. These variables were accessed by replicating real individuals' movements in parallel sub-models, and movement parameters were then empirically parameterized using Step Selection Functions. The final IBM model was validated using both k-fold cross-validation and emergent patterns validation and was tested for two different scenarios, with varying hardwood encroachment. Our results highlighted a functional response in habitat selection, which suggests that our method was able to capture the complexity of the natural system, and adequately provided projections on future possible states of the system in response to different management plans. This is especially relevant for testing the long-term impact of scenarios corresponding to environmental configurations that have yet to be observed in real systems.</p></div