First-principles study of (BiScO3){1-x}-(PbTiO3){x} piezoelectric alloys

We report a first-principles study of a class of (BiScO3)_{1-x}-(PbTiO3)_x (BS-PT) alloys recently proposed by Eitel et al. as promising materials for piezoelectric actuator applications. We show that (i) BS-PT displays very large structural distortions and polarizations at the morphotropic phase boundary (MPB) (we obtain a c/a of ~1.05-1.08 and P_tet of ~1.1 C/m^2); (ii) the ferroelectric and piezoelectric properties of BS-PT are dominated by the onset of hybridization between Bi/Pb-6p and O-2p orbitals, a mechanism that is enhanced upon substitution of Pb by Bi; and (iii) the piezoelectric responses of BS-PT and Pb(Zr_{1-x}Ti_x)O3 (PZT) at the MPB are comparable, at least as far as the computed values of the piezoelectric coefficient d_15 are concerned. While our results are generally consistent with experiment, they also suggest that certain intrinsic properties of BS-PT may be even better than has been indicated by experiments to date. We also discuss results for PZT that demonstrate the prominent role played by Pb displacements in its piezoelectric properties.Comment: 6 pages, with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/ji_bi/index.htm

The Nucleon-Nucleon Interaction in the Chromo-Dielectric Soliton Model: Dynamics

The present work is an extension of a previous study of the nucleon-nucleon interaction based on the chromo-dielectric soliton model. The former approach was static, leading to an adiabatic potential. Here we perform a dynamical study in the framework of the Generator Coordinate Method. In practice, we derive an approximate Hill-Wheeler differential equation and obtain a local nucleon-nucleon potential as a function of a mean generator coordinate. This coordinate is related to an effective separation distance between the two nucleons by a Fujiwara transformation. This latter relationship is especially useful in studying the quark substructure of light nuclei. We investigate the explicit contribution of the one-gluon exchange part of the six-quark Hamiltonian to the nucleon-nucleon potential, and we find that the dynamics are responsible for a significant part of the short-range N-N repulsion.Comment: 16 pages (REVTEX), 6 figures (uuencoded Postscript) optionally included using epsfig.st

High Pressure Thermoelasticity of Body-centered Cubic Tantalum

We have investigated the thermoelasticity of body-centered cubic (bcc) tantalum from first principles by using the linearized augmented plane wave (LAPW) and mixed--basis pseudopotential methods for pressures up to 400 GPa and temperatures up to 10000 K. Electronic excitation contributions to the free energy were included from the band structures, and phonon contributions were included using the particle-in-a-cell (PIC) model. The computed elastic constants agree well with available ultrasonic and diamond anvil cell data at low pressures, and shock data at high pressures. The shear modulus $c_{44}$ and the anisotropy change behavior with increasing pressure around 150 GPa because of an electronic topological transition. We find that the main contribution of temperature to the elastic constants is from the thermal expansivity. The PIC model in conjunction with fast self-consistent techniques is shown to be a tractable approach to studying thermoelasticity.Comment: To be appear in Physical Review

Inference of Well-Typings for Logic Programs with Application to Termination Analysis

This paper develops a method to infer a polymorphic well-typing for a logic program. One of the main motivations is to contribute to a better automation of termination analysis in logic programs, by deriving types from which norms can automatically be constructed. Previous work on type-based termination analysis used either types declared by the user, or automatically generated monomorphic types describing the success set of predicates. Declared types are typically more precise and result in stronger termination conditions than those obtained with inferred types. Our type inference procedure involves solving set constraints generated from the program and derives a well-typing in contrast to a success-set approximation. Experiments show that our automatically inferred well-typings are close to the declared types and thus result in termination conditions that are as good as those obtained with declared types for all our experiments to date. We describe the method, its implementation and experiments with termination analysis based on the inferred types

CCL2 and CCR2 regulate pain-related behaviour and early gene expression in post-traumatic murine osteoarthritis but contribute little to chondropathy

SummaryObjectiveThe role of inflammation in structural and symptomatic osteoarthritis (OA) remains unclear. One key mediator of inflammation is the chemokine CCL2, primarily responsible for attracting monocytes to sites of injury. We investigated the role of CCL2 and its receptor CCR2 in experimental OA.DesignOA was induced in 10 weeks old male wild type (WT), Ccl2−/− and Ccr2−/− mice, by destabilisation of the medial meniscus (DMM). RNA was extracted from whole joints at 6 h and 7 days post-surgery and examined by reverse transcription polymerase chain reaction (RT-PCR). Gene expression changes between naïve and DMM-operated mice were compared. Chondropathy scores, from mice at 8, 12, 16 and 20 weeks post DMM were calculated using modified Osteoarthritis Research Society International (OARSI) grading systems. Changes in hind paw weight distribution, as a measure of pain, were assessed by Linton incapacitance.ResultsAbsence of CCL2 strongly suppressed (>90%) selective inflammatory response genes in the joint 6 h post DMM, including arginase 1, prostaglandin synthase 2, nitric oxide synthase 2 and inhibin A. IL6, MMP3 and tissue inhibitor of metalloproteinase 1 were also significantly suppressed. Similar trends were also observed in the absence of CCR2. A lower average chondropathy score was observed in both Ccl2−/− and Ccr2−/− mice at 12, 16 and 20 weeks post DMM compared with WT mice, but this was only statistically significant at 20 weeks in Ccr2−/− mice. Pain-related behaviour in Ccl2−/− and Ccr2−/− mice post DMM was delayed in onset.ConclusionThe CCL2/CCR2 axis plays an important role in the development of pain in murine OA, but contributes little to cartilage damage

Relative sea-level change in Newfoundland, Canada during the past ∼3000 years

Several processes contributing to coastal relative sea-level (RSL) change in the North Atlantic Ocean are observed and/or predicted to have distinctive spatial expressions that vary by latitude. To expand the latitudinal range of RSL records spanning the past ∼3000 years and the likelihood of recognizing the characteristic fingerprints of these processes, we reconstructed RSL at two sites (Big River and Placentia) in Newfoundland from salt-marsh sediment. Bayesian transfer functions established the height of former sea level from preserved assemblages of foraminifera and testate amoebae. Age-depth models constrained by radiocarbon dates and chronohorizons estimated the timing of sediment deposition. During the past ∼3000 years, RSL rose by ∼3.0 m at Big River and by ∼1.5 m at Placentia. A locally calibrated geotechnical model showed that post-depositional lowering through sediment compaction was minimal. To isolate and quantify contributions to RSL from global, regional linear, regional non-linear, and local-scale processes, we decomposed the new reconstructions (and those in an expanded, global database) using a spatio-temporal statistical model. The global component confirms that 20th century sea-level rise occurred at the fastest, century-scale rate in over 3000 years (P > 0.999). Distinguishing the contributions from local and regional non-linear processes is made challenging by a sparse network of reconstructions. However, only a small contribution from local-scale processes is necessary to reconcile RSL reconstructions and modeled RSL trends. We identified three latitudinally-organized groups of sites that share coherent regional non-linear trends and indicate that dynamic redistribution of ocean mass by currents and/or winds was likely an important driver of sea-level change in the North Atlantic Ocean during the past ∼3000 years

Hydrodynamics, particle relabelling and relativity

Using the wave equation as an example, it is shown how to extend the hydrodynamic Lagrangian-picture method of constructing field evolution using a continuum of trajectories to second-order theories. The wave equation is represented through Eulerian-picture models that are distinguished by their Lorentz transformation properties. Introducing the idea of the relativity of the particle label, it is demonstrated how the corresponding trajectory models are compatible with the relativity principle. It is also shown how the Eulerian variational formulation may be obtained by canonical transformation from the Lagrangian picture, and how symmetries in the Lagrangian picture may be used to generate Eulerian conserved charges.Comment: 21 page

Modeling the potential impact of changing access rates to specialist treatment for alcohol dependence for local authorities in England: The Specialist Treatment for Alcohol Model (STreAM)

OBJECTIVE: We modeled the impact of changing Specialist Treatment Access Rates to different treatment pathways on the future prevalence of alcohol dependence, treatment outcomes, service capacity, costs, and mortality. METHOD: Local Authority numbers and the prevalence of people "potentially in need of assessment for and treatment in specialist services for alcohol dependence" (PINASTFAD) are estimated by mild, moderate, severe, and complex needs. Administrative data were used to estimate the Specialist Treatment Access Rate per PINASTFAD person and classify 22 different treatment pathways. Other model inputs include natural remission, relapse after treatment, service costs, and mortality rates. "What-if" analyses assess changes to Specialist Treatment Access Rates and treatment pathways. Model outputs include the numbers and prevalence of people who are PINASTFAD, numbers treated by 22 pathways, outcomes (successful completion with abstinence, successfully moderated nonproblematic drinking, re-treatment within 6 months, dropout, transfer, custody), mortality rates, capacity requirements (numbers in contact with community services or staying in residential or inpatient places), total treatment costs, and general health care savings. Five scenarios illustrate functionality: (a) no change, (b) achieve access rates at the 70th percentile nationally, (c) increase access by 25%, (d) increase access to Scotland rate, and (e) reduce access by 25%. RESULTS: At baseline, 14,581 people are PINASTFAD (2.43% of adults) and the Specialist Treatment Access Rate is 10.84%. The 5-year impact of scenarios on PINASTFAD numbers (vs. no change) are (B) reduced by 191 (-1.3%), (C) reduced by 477 (-3.3%), (D) reduced by almost 2,800 (-19.2%), and (E) increased by 533 (+3.6%). The relative impact is similar for other outputs. CONCLUSIONS: Decision makers can estimate the potential impact of changing Specialist Treatment Access Rates for alcohol dependence