Using metadynamics to obtain the free energy landscape for cation diffusion in functional ceramics : dopant distribution control in rare earth-doped BaTiO3

Barium titanate is the dielectric material of choice in most multilayer ceramic capacitors (MLCCs) and thus in the production of ≈3 trillion devices every year, with an estimated global market of ≈$8330 million per year. Rare earth dopants are regularly used to reduce leakage currents and improve the MLCC lifetime. Simulations are used to investigate the ability of yttrium, dysprosium, and gadolinium to reduce leakage currents by trapping mobile oxygen defects. All the rare earths investigated trap oxygen vacancies, however, dopant pairs are more effective traps than isolated dopants. The number of trapping sites increases with the ion size of the dopant, suggesting that gadolinium should be more effective than dysprosium, which contradicts experimental data. Additional simulations on diffusion of rare earths through the lattice during sintering show that dysprosium diffuses significantly faster than the other rare earths considered. As a consequence, its greater ability to reduce oxygen migration is a combination of thermodynamics (a strong ability to trap oxygen vacancies) and kinetics (sufficient distribution of the rare earth in the lattice to intercept the migrating defects)

Personal nuclear accident dosimetry at Sandia National Laboratories

DOE installations possessing sufficient quantities of fissile material to potentially constitute a critical mass, such that the excessive exposure of personnel to radiation from a nuclear accident is possible, are required to provide nuclear accident dosimetry services. This document describes the personal nuclear accident dosimeter (PNAD) used by SNL and prescribes methodologies to initially screen, and to process PNAD results. In addition, this report describes PNAD dosimetry results obtained during the Nuclear Accident Dosimeter Intercomparison Study (NAD23), held during 12-16 June 1995, at Los Alamos National Laboratories. Biases for reported neutron doses ranged from -6% to +36% with an average bias of +12%

Gauge Dependence of Mass and Condensate in Chirally Asymmetric Phase of Quenched QED3

We study three dimensional quenched Quantum Electrodynamics in the bare vertex approximation. We investigate the gauge dependence of the dynamically generated Euclidean mass of the fermion and the chiral condensate for a wide range of values of the covariant gauge parameter $\xi$. We find that (i) away from $\xi=0$, gauge dependence of the said quantities is considerably reduced without resorting to sophisticated vertex {\em ansatze}, (ii) wavefunction renormalization plays an important role in restoring gauge invariance and (iii) the Ward-Green-Takahashi identity seems to increase the gauge dependence when used in conjunction with some simplifying assumptions. In the Landau gauge, we also verify that our results are in agreement with those based upon dimensional regularization scheme within the numerical accuracy available.Comment: 14 pages, 11 figures, uses revte

Landau-Khalatnikov-Fradkin Transformations and the Fermion Propagator in Quantum Electrodynamics

We study the gauge covariance of the massive fermion propagator in three as well as four dimensional Quantum Electrodynamics (QED). Starting from its value at the lowest order in perturbation theory, we evaluate a non-perturbative expression for it by means of its Landau-Khalatnikov-Fradkin (LKF) transformation. We compare the perturbative expansion of our findings with the known one loop results and observe perfect agreement upto a gauge parameter independent term, a difference permitted by the structure of the LKF transformations.Comment: 9 pages, no figures, uses revte

Hyperfine Magnetic Field Measurement in Heusler Alloys by TDPAC Technique

This work was supported by National Science Foundation Grants PHY 76-84033A01, PHY 78-22774, and Indiana Universit

Dynamic tilting in perovskites

A new computational analysis of tilt behaviour in perovskites is presented. This includes the development of a computational program – PALAMEDES – to extract tilt angles and the tilt phase from molecular dynamics simulations. The results are used to generate simulated selected-area electron and neutron diffraction patterns which are compared with experimental patterns for CaTiO3. The simulations not only reproduced all symmetrically allowed superlattice reflections associated with tilt but also showed local correlations that give rise to symmetrically forbidden reflections and the kinematic origin of diffuse scattering

Physical activity opportunities within the schedule of early care and education centers

Background: Physical activity has many benefits for young children's health and overall development, but few studies have investigated how early care and education centers allot time for physical activity, along with measured individual physical activity levels for indoor/outdoor activities during a typical day. Methods: Fifty early care and education centers in central North Carolina participated in 4 full-day observations, and 559 children aged 3-5 years within centers wore accelerometers assessing physical activity during observation days. Observation and physical activity data were linked and analyzed for associations between child activity and type of classroom activity. Results: Children averaged 51 (13) minutes per day of moderate to vigorous physical activity and 99 (18) minutes per day of light physical activity while in child care. Children averaged 6 (10) and 10 (13) minutes per day of observed outdoor and indoor daily teacher-led physical activity, respectively. Outdoor time averaged 67 (49) minutes per day, and physical activity levels were higher during outdoor time than during common indoor activities (center time, circle time, and TV time). Conclusions: Physical activity levels varied between indoor and outdoor class activities. Policy and program-related efforts to increase physical activity in preschoolers should consider these patterns to leverage opportunities to optimize physical activity within early care and education centers

Global patterns of nitrate storage in the vadose zone

Global-scale nitrogen budgets developed to quantify anthropogenic impacts on the nitrogen cycle do not explicitly consider nitrate stored in the vadose zone. Here we show that the vadose zone is an important store of nitrate that should be considered in future budgets for effective policymaking. Using estimates of groundwater depth and nitrate leaching for 1900–2000, we quantify the peak global storage of nitrate in the vadose zone as 605–1814 Teragrams (Tg). Estimates of nitrate storage are validated using basin-scale and national-scale estimates and observed groundwater nitrate data. Nitrate storage per unit area is greatest in North America, China and Europe where there are thick vadose zones and extensive historical agriculture. In these areas, long travel times in the vadose zone may delay the impact of changes in agricultural practices on groundwater quality. We argue that in these areas use of conventional nitrogen budget approaches is inappropriate