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At least 649 records · Page 36

Born’s rule as signature of a superclassical current algebra

We present a new tool for calculating the interference patterns and particle trajectories of a double-, three- and N-slit system on the basis of an emergent sub-quantum theory developed by our group throughout the last years. The quantum itself is considered as an emergent system representing an off-equilibrium steady state oscillation maintained by a constant throughput of energy provided by a classical zero-point energy field. We introduce the concept of a “relational causality” which allows for evaluating structural interdependences of different systems levels, i.e. in our case of the relations between partial and total probability density currents, respectively. Combined with the application of 21st century classical physics like, e.g., modern nonequilibrium thermodynamics, we thus arrive at a “superclassical” theory. Within this framework, the proposed current algebra directly leads to a new formulation of the guiding equation which is equivalent to the original one of the de Broglie–Bohm theory. By proving the absence of third order interferences in three-path systems it is shown that Born’s rule is a natural consequence of our theory. Considering the series of one-, double-, or, generally, of N-slit systems, with the first appearance of an interference term in the double slit case, we can explain the violation of Sorkin’s first order sum rule, just as the validity of all higher order sum rules. Moreover, the Talbot patterns and Talbot distance for an arbitrary N-slit device can be reproduced exactly by our model without any quantum physics tool. -- Highlights: •Calculating the interference patterns and particle trajectories of a double-, three- and N-slit system. •Deriving a new formulation of the guiding equation equivalent to the de Broglie–Bohm one. •Proving the absence of third order interferences and thus explaining Born’s rule. •Explaining the violation of Sorkin’s order sum rules. •Classical simulation of Talbot patterns and exact reproduction of Talbot distance for N slits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Lamins as mediators of oxidative stress

Highlights: Black-Right-Pointing-Pointer The nuclear lamina defines structural and functional properties of the cell nucleus. Black-Right-Pointing-Pointer Lamina dysfunction leads to a broad spectrum of laminopathies. Black-Right-Pointing-Pointer Recent data is reviewed connecting laminopathies to oxidative stress. Black-Right-Pointing-Pointer A framework is proposed to explain interactions between lamins and oxidative stress. -- Abstract: The nuclear lamina defines both structural and functional properties of the eukaryotic cell nucleus. Mutations in the LMNA gene, encoding A-type lamins, lead to a broad spectrum of diseases termed laminopathies. While different hypotheses have been postulated to explain disease development, there is still no unified view on the mechanistic basis of laminopathies. Recent observations indicate that laminopathies are often accompanied by altered levels of reactive oxygen species and a higher susceptibility to oxidative stress at the cellular level. In this review, we highlight the role of reactive oxygen species for cell function and disease development in the context of laminopathies and present a framework of non-exclusive mechanisms to explain the reciprocal interactions between a dysfunctional lamina and altered redox homeostasis.

60 APPLIED LIFE SCIENCES↗

The crystal structure of red fluorescent protein TagRFP-T reveals the mechanism of its superior photostability

The red fluorescent protein variant TagRFP-T has greatly improved photostability over its parent molecule, TagRFP, but the underlying mechanism leading to this improvement is to date unknown. The 1.95 Å resolution crystallographic structure of TagRFP-T showed that its chromophore exists as a mixture of cis and trans coplanar isomers in roughly equal proportions. Interestingly, both isomers are able to fluoresce, a property that has never been observed in any other fluorescent protein. We propose a “circular restoration model” for TagRFP-T to explain its superior photostability: There are four co-existing chromophore states (cis/trans protonated/ionized state) that can be driven by light to transform from one state into another. This model also explains how TagRPF-T essentially eliminates the temporary dark state (reversible photobleaching). - Highlights: • The 1.95 Å resolution crystal structure of TagRFP-T was determined. • The chromophore of TagRFP-T contains a mixture of cis and trans coplanar isomers. • A “circular restoration model” was proposed to explain the superior photostability. • The chromophore can reversibly convert between cis/trans protonated/ionized states. • The light-driven conversion reduce the dark state (reversible photobleaching).

60 APPLIED LIFE SCIENCES↗

A first principles study of commonly observed planar defects in Ti/TiB system

Here, TiB exhibits a hexagonal cross-section with growth faults on (1 0 0) planes and contains B27-B f bicrystals. The hexagonal cross-section is presently explained by surface free energy minimization principle. We show that interfacial energy calculations explain the longer (1 0 0) facet compared to (1 0 1) type facets whereas free surface energy arguments do not provide the true picture. No quantitative explanation of stacking faults and B27-B f interfaces in TiB exists. We show that the low formation energy of stacking faults and B27-B f interfaces explain their abundance. The low energy barrier for B f formation is shown to be responsible for their presence in TiB.

36 MATERIALS SCIENCE↗

Latitudinal exposure to DDTs, HCB, PCBs, PBDEs and DP in giant petrels (Macronectes spp.) across the Southern Ocean

Studies on Persistent Organic Pollutants (POPs) in Antarctic wildlife are scarce, and usually limited to a single locality. As a result, wildlife exposure to POPs across the Southern Ocean is poorly understood. In this study, we report the differential exposure of the major southern ocean scavengers, the giant petrels, to POPs across a wide latitudinal gradient. Selected POPs (PCBs, HCB, DDTs, PBDEs) and related compounds, such as Dechlorane Plus (DP), were analyzed in plasma of southern giant petrels (Macronectes giganteus) breeding on Livingston (62°S 61°W, Antarctica), Marion (46°S 37°E, sub-Antarctic), and Gough (40°S 10°W, cool temperate) islands. Northern giant petrels (Macronectes halli) from Marion Island were also studied. Stable isotope ratios of C and N (δ{sup 13}C and δ{sup 15}N) were used as dietary tracers of the marine habitat and trophic level, respectively. Breeding locality was a major factor explaining petrel exposure to POPs compared with species and sex. Significant relationships between δ{sup 13}C values and POP burdens, at both inter- and intra-population levels, support latitudinal variations in feeding grounds as a key factor in explaining petrel pollutant burdens. Overall, pollutant levels in giant petrels decreased significantly with latitude, but the relative abundance (%) of the more volatile POPs increased towards Antarctica. DP was found at negligible levels compared with legacy POPs in Antarctic seabirds. Spatial POP patterns found in giant petrels match those predicted by global distribution models, and reinforce the hypothesis of atmospheric long-range transport as the main source of POPs in Antarctica. Our results confirm that wildlife movements out of the polar region markedly increase their exposure to POPs. Therefore, strategies for Antarctic wildlife conservation should consider spatial heterogeneity in exposure to marine pollution. Of particular relevance is the need to clarify the exposure of Antarctic predators to emerging contaminants that are not yet globally regulated. - Highlights: • Latitude of petrels' foraging areas explains their exposure to legacy and emerging POPs. • Spatial patterns of POPs in giant petrels across the Southern Ocean are congener-dependent. • Overall POP burdens in giant petrels decrease southwards across the Southern Ocean. • Latitudinal patterns of POP in giant petrels agree with global distribution models. • POP patterns in giant petrels suggest long-range transport as their main source.

54 ENVIRONMENTAL SCIENCES↗

A hybrid origin of the Martian crustal dichotomy: Degree-1 convection antipodal to a giant impact

The Martian crustal dichotomy is the stark ~5 km difference in surface elevation and ~26 km difference in crustal thickness between the northern lowlands and southern highlands that originated within 100s of Myr of Mars’ formation. The origin of the dichotomy has broad implications for the geodynamic history of Mars, but purely exogenic or endogenic theories so far cannot explain all of the large scale geophysical observations associated with dichotomy formation. A giant impact can produce the shape and slope of the dichotomy boundary, but struggles to explain Mars’ remanent crustal magnetic signatures and the ultimate formation of Tharsis. Degree-1 mantle convection can relate the crustal dichotomy to the formation of Tharsis, but does not explain the elliptical dichotomy shape and must be initiated by a large pre-existing viscosity jump in the mantle. We propose a hybrid model of dichotomy formation in which a giant impact induces degree-1 convection with an upwelling antipodal to the impact site. In this scenario, a giant impact in the northern hemisphere excavates crust, creating an initial difference in crustal thickness and possibly composition between the two hemispheres. Over 10s to 100s of Myr, the dominant upwelling(s) would migrate to be under the thicker, insulating crust in the southern hemisphere, generating melt that further thickens the southern crust. We examine this process using 3-D mantle convection simulations, and find that a hemispherical difference in crustal thickness and composition caused by a giant impact can induce degree-1 convection with the upwelling(s) antipodal to the impact site in <100 Myr.

58 GEOSCIENCES↗

Political efficacy and familiarity as predictors of attitudes towards electric transmission lines in the United States

Public opposition to the construction (i.e., siting) of new high voltage overhead transmission lines is not a new or isolated phenomenon. Past research has posited a variety of reasons, applied general theories, and has provided empirical evidence to explain public opposition. The existing literature, while clarifying many elements of the issue, does not yet fully explain the complexities underlying this public opposition phenomenon. As a result, the current study demonstrated how two overlooked factors, people’s sense of political efficacy and their familiarity (i.e., prior exposure) with transmission lines, explained attitudes of support and opposition to siting new power lines.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Supply sunspots and shadows: Business siting patterns and inequitable rooftop solar adoption in the United States

Entrepreneurs in certain industries tend to locate new businesses in relatively affluent areas. Preferences to site businesses in affluent areas can reduce low-income household access to certain products. Some argue that business siting patterns could explain inequitable consumption patterns, though such causal claims are often empirically weak. Here, we explore whether business siting patterns partly explain inequitable adoption of rooftop solar photovoltaics in California. We show that solar business formation drives an immediate and sustained increase in local solar adoption, including in low-income areas. However, solar business siting patterns have only weak impacts on solar adoption equity. The data show how solar businesses headquartered in low-income areas nonetheless install solar for relatively affluent customers. Customer-level adoption inequity partly offsets the potential equity gains of siting more businesses in low-income areas. We discuss how the emergent nature and unique business model of rooftop solar help explain these nuanced results.

14 SOLAR ENERGY↗

The relative influence of climate and housing development on current and projected future fire patterns and structure loss across three California landscapes

Climate and land use patterns are expected to change dramatically in the coming century, raising concern about their effects on wildfire patterns and subsequent impacts to human communities. The relative influence of climate versus land use on fires and their impacts, however, remains unclear, particularly given the substantial geographical variability in fire-prone places like California. Here, we developed a modeling framework to compare the importance of climatic and human variables for explaining fire patterns and structure loss for three diverse California landscapes, then projected future large fire and structure loss probability under two different climate (hot-dry or warm-wet) and two different land use (rural or urban residential growth) scenarios. The relative importance of climate and housing pattern varied across regions and according to fire size or whether the model was for large fires or structure loss. The differing strengths of these relationships, in addition to differences in the nature and magnitude of projected climate or land use change, dictated the extent to which large fires or structure loss were projected to change in the future. Despite this variability, housing and human infrastructure were consistently more responsible for explaining fire ignitions and structure loss probability, whereas climate, topography, and fuel variables were more important for explaining large fire patterns. For all study areas, most structure loss occurred in areas with low housing density (from 0.08 to 2.01 units/ha), and expansion of rural residential land use increased structure loss probability in the future. Regardless of future climate scenario, large fire probability was only projected to increase in the northern and interior parts of the state, whereas climate change had no projected impact on fire probability in southern California. Given the variation in fire-climate relationships and land use effects, policy and management decision-making should be customized for specific geographical regions.

54 ENVIRONMENTAL SCIENCES↗

Design Tool for Estimating Chemical Hydrogen Storage System Characteristics for Light-Duty Fuel Cell Vehicles

The U.S. Department of Energy (DOE) has developed a vehicle framework model to simulate fuel cell-based light-duty vehicle operation for various hydrogen storage systems. This transient model simulates the performance of the storage system, fuel cell, and vehicle for comparison to DOE’s Technical Targets using four drive cycles/profiles. Chemical hydrogen storage models have been developed for the Framework model for both exothermic and endothermic materials. Despite the utility of such models, they require that material researchers input system design specifications that cannot be easily estimated. To address this challenge, a design tool has been developed that allows researchers to directly enter kinetic and thermodynamic chemical hydrogen storage material properties into a simple sizing module that then estimates the systems parameters required to run the storage system model. Additionally, this design tool can be used as a standalone executable file to estimate the storage system mass and volume outside of the framework model and compare it to the DOE Technical Targets. These models will be explained and exercised with existing hydrogen storage materials.

hydrogen storage materials, Fuel Cell Vehicles, de↗

Multi-cyclone analysis and machine learning model implications of cyclone effects on forests

Past studies of cyclones (hurricanes, typhoons, tropical cyclones) disturbance showed that meteorological, topographical, and biological factors affect the patterns of forest disturbance intensity but left open the extent to which these findings were representative across different global cyclone regions. Using remote sensing data and machine learning models, we examined how these factors change over spatial scales and assessed their consistency across four major cyclones: Katrina (August 2005), Rita (September 2005), Yasi (February 2011), and María (September 2017). Our results revealed that the factors which best explained forest disturbance intensity pattern varied across these regions. Wind speed and precipitation were the dominant factors contributing to the variation in impacts of Katrina; terrain features, especially elevation, explained most of the variation in disturbance intensity of Rita; pre-disturbance vegetation condition was significant predictors of effects of Yasi; these factors played equal roles in explaining the disturbance intensity variation of María. A 40 m/s (144 km/h) wind speed threshold was proposed to split low- and high-level forest disturbance intensity. Other than wind speed, few generalizations can be made on features across multiple regions. We built several generalized hurricane impact models, which worked well with the test data from cyclones used for model development (R 2 = 0.89). However, these models did not have good predictions on other cyclones, such as Michael (October 2018) and Laura (August 2020). This study showed that each cyclone interacted with the landscape in a unique way and the challenges remained in building a generalized cyclone impact model.

54 ENVIRONMENTAL SCIENCES↗

Multiphysics modeling of two-phase film boiling within porous corrosion deposits

Porous corrosion deposits on nuclear fuel cladding, known as CRUD, can cause multiple operational problems in light water reactors (LWRs). CRUD can cause accelerated corrosion of the fuel cladding, increase radiation fields and hence greater exposure risk to plant workers once activated, and induce a downward axial power shift causing an imbalance in core power distribution. In order to facilitate a better understanding of CRUD's effects, such as localized high cladding surface temperatures related to accelerated corrosion rates, we describe an improved, fully-coupled, multiphysics model to simulate heat transfer, chemical reactions and transport, and two-phase fluid flow within these deposits. Our new model features a reformed assumption of 2D, two-phase film boiling within the CRUD, correcting earlier models' assumptions of single-phase coolant flow with wick boiling under high heat fluxes. This model helps to better explain observed experimental values of the effective CRUD thermal conductivity. Finally, we propose a more complete set of boiling regimes, or a more detailed mechanism, to explain recent CRUD deposition experiments by suggesting the new concept of double dryout specifically in thick porous media with boiling chimneys. - Highlights: • A two-phase model of CRUD's effects on fuel cladding is developed and improved. • This model eliminates the formerly erroneous assumption of wick boiling. • Higher fuel cladding temperatures are predicted when accounting for two-phase flow. • Double-peaks in thermal conductivity vs. heat flux in experiments are explained. • A “double dryout” mechanism in CRUD is proposed based on the model and experiments.

42 ENGINEERING↗

An automated analysis workflow for optimization of force-field parameters using neutron scattering data

Graphical abstract: - Highlights: • An automated workflow to optimize force-field parameters. • Used the workflow to optimize force-field parameter for a system containing nanodiamond and tRNA. • The mechanism relies on molecular dynamics simulation and neutron scattering experimental data. • The workflow can be generalized to any other experimental and simulation techniques. - Abstract: Large-scale simulations and data analysis are often required to explain neutron scattering experiments to establish a connection between the fundamental physics at the nanoscale and data probed by neutrons. However, to perform simulations at experimental conditions it is critical to use correct force-field (FF) parameters which are unfortunately not available for most complex experimental systems. In this work, we have developed a workflow optimization technique to provide optimized FF parameters by comparing molecular dynamics (MD) to neutron scattering data. We describe the workflow in detail by using an example system consisting of tRNA and hydrophilic nanodiamonds in a deuterated water (D{sub 2}O) environment. Quasi-elastic neutron scattering (QENS) data show a faster motion of the tRNA in the presence of nanodiamond than without the ND. To compare the QENS and MD results quantitatively, a proper choice of FF parameters is necessary. We use an efficient workflow to optimize the FF parameters between the hydrophilic nanodiamond and water by comparing to the QENS data. Our results show that we can obtain accurate FF parameters by using this technique. The workflow can be generalized to other types of neutron data for FF optimization, such as vibrational spectroscopy and spin echo.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Room temperature ferromagnetism in undoped and Fe doped ZnO nanorods: Microwave-assisted synthesis

One-dimensional (1D) undoped and Fe doped ZnO nanorods of average length {approx}1 {mu}m and diameter {approx}50 nm have been obtained using a microwave-assisted synthesis. The magnetization (M) and coercivity (H{sub c}) value obtained for undoped ZnO nanorods at room temperature is {approx}5x10{sup -3} emu/g and {approx}150 Oe, respectively. The Fe doped ZnO samples show significant changes in M -H loop with increasing doping concentration. Both undoped and Fe doped ZnO nanorods exhibit a Curie transition temperature (T{sub c}) above 390 K. Electron spin resonance and Moessbauer spectra indicate the presence of ferric ions. The origin of ferromagnetism in undoped ZnO nanorods is attributed to localized electron spin moments resulting from surface defects/vacancies, where as in Fe doped samples is explained by F center exchange mechanism. -- Graphical abstract: Room temperature ferromagnetism has been reported in undoped and Fe doped ZnO nanorods of average length {approx}1 {mu}m and diameter {approx}50 nm. Display Omitted Research Highlights: {yields} Microwave-assisted synthesis of undoped and Fe doped ZnO nanorods. {yields} Observation of room temperature ferromagnetism in undoped and Fe doped ZnO nanorods. {yields} Transition temperature (T{sub c}) obtained in undoped and doped samples is above 390 K. {yields} In undoped ZnO origin of ferromagnetism is explained in terms of defects/vacancies. {yields} Ferromagnetism in Fe doped ZnO is explained by F-center exchange mechanism.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

HRTEM and neutron diffraction study of Li{sub x}Mo{sub 5}O{sub 17}: From the ribbon (x=5) structure to the rock salt (x=12) structure

Structure determination of the fully intercalated phase Li{sub 12}Mo{sub 5}O{sub 17} and of the deintercalated oxide Li{sub 5}Mo{sub 5}O{sub 17} has been carried out by electron microscopy and neutron powder diffraction. The reversible topotactic transformation between the ordered rock salt structure of the former and the ribbon structure of the latter (closely related to that of Li{sub 4}Mo{sub 5}O{sub 17}) is explained on the following basis: both structures can be described as strips built up as an assembly of infinite ribbons of MoO{sub 6} octahedra that are five octahedra thick, and that differ by slight displacements of the octahedral ribbons. We show that the electrochemical behavior of the Li{sub x}Mo{sub 5}O{sub 17} system is based on two sorts of Li{sup +} sites; those that are located within the strips between the ribbons, and those that are located at the border of the strips. The high rate of Li intercalation in this oxide and its reversibility are discussed in terms of its peculiar structure. -- Graphical abstract: Structure determination of the fully intercalated phase Li{sub 12}Mo{sub 5}O{sub 17} and of the deintercalated oxide Li{sub 5}Mo{sub 5}O{sub 17} has been carried out by electron microscopy and neutron powder diffraction. The reversible topotactic transformation between the ordered rock salt structure of the former and the ribbon structure of the latter is explained on the following basis: both structures can be described as strips built up as an assembly of infinite ribbons of MoO{sub 6} octahedra that are five octahedra thick, and that differ by slight displacements of the octahedral ribbons. We show that the electrochemical behavior of the Li{sub x}Mo{sub 5}O{sub 17} system is based on two sorts of Li{sup +} sites; those that are located within the strips between the ribbons, and those that are located at the border of the strips. The high rate of Li intercalation in this oxide and its reversibility are discussed in terms of its peculiar structure. Research highlights: {yields} Electron microscopy and neutron powder diffraction structure determination {yields} We have explained the reversible topotactic transformation between an ordered rock salt structure and a ribbon structure {yields} We show that the electrochemical behavior of the Li{sub x}Mo{sub 5}O{sub 17} system is based on two sorts of Li{sup +} sites {yields} The high rate of Li intercalation in this oxide and its reversibility are discussed in terms of its peculiar structure.

36 MATERIALS SCIENCE↗

Transparent oxyfluoride glass ceramics co-doped with Er{sup 3+} and Yb{sup 3+} - Crystallization and upconversion spectroscopy

Transparent glass ceramics in the system SiO{sub 2}-B{sub 2}O{sub 3}-PbO-CdO-PbF{sub 2}-CdF{sub 2}-YbF{sub 3}-ErF{sub 3} showing infrared to visible anti-Stokes (upconversion) luminescence are studied in the present work. The glass compositions have been optimized in order to reduce the melting temperature and, hence, to obtain laboratory scale samples with good optical quality. Erbium-doped nanoscale Pb{sub 4}Yb{sub 3}F{sub 17} crystals are precipitated in the precursor glasses during annealing at temperatures 30-40 K above T{sub g}. A kinetically self-constrained growth explains the nano sizes of the crystals. Both the Stokes and anti-Stokes luminescence spectra of glasses could be explained with clustering of the Yb{sup 3+} and Er{sup 3+} ions in fluorine-rich regions. At the annealing temperature these regions act as nucleation precursors. The crystal growth further enhances the local concentration of these ions. Consequently, a series of energy transfer and energy cross relaxation processes occurs between adjacent rare earth ions leading to the observed luminescence spectra of the glass ceramics studied. -- Graphical abstract: A highly viscous shell (shown in the picture in dark blue) is build around the growing crystal (white circles). When the shell's T{sub g} approaches the annealing temperature, the crystal growth is fully suppressed for kinetic reasons. The upconversion luminescence, resulting from the simultaneous absorption of two and even three infrared photons, is depicted schematically in the right part of the figure. Display Omitted Highlights: {yields} New oxyfluoride glass compositions with reduced melting temperature are formulated. {yields} The phase Pb{sub 4}Yb{sub 3}F{sub 17} doped with Er{sup 3+} ions crystallizes in these glasses. {yields} A kinetically self-constrained growth explains the nano sizes of the crystals. {yields} Clustering of Yb{sup 3+}, Er{sup 3+} and Pb{sup 2+} ions into fluorine-rich glass regions is observed. {yields} The luminescence of glass-ceramics is consistent with its structure.

36 MATERIALS SCIENCE↗

The La{sub 0.95}Ni{sub 0.6}Fe{sub 0.4}O{sub 3}-CeO{sub 2} system: Phase equilibria, crystal structure of components and transport properties

Phase equilibria, crystal structure, and transport properties in the (100-x) La{sub 0.95}Ni{sub 0.6}Fe{sub 0.4}O{sub 3}-xCeO{sub 2} (LNFCx) system (x=2-75 mol%) were studied in air. Evolution of phase compositions and crystal structure of components was observed. The LNFCx (2{<=}x{<=}10) are three-phase and comprise the perovskite phase with rhombohedral symmetry (R3-bar c), the modified ceria with fluorite structure (Fm3-bar m), and NiO as a secondary phase. These multiphase compositions exhibit metallic-like conductivity above 300 deg. C. Their conductivity gradually decreases from 395.6 to 260.6 S/cm, whereas the activation energy remains the same (E{sub a}=0.04-0.05 eV), implying the decrease in the concentration of charge carriers. Phase compositions in the LNFCx (25{<=}x{<=}75) are more complicated. A change from semiconducting to metallic-like conductivity behavior was observed in LNFC25 at about 550 deg. C. The conductivity of LNFCx (25{<=}x{<=}75) could be explained in terms of a modified simple mixture model. - Graphical abstract: Diverse phase compositions and evolution of the crystal structure of components were observed in the (100-x) La{sub 0.95}Ni{sub 0.6}Fe{sub 0.4}O{sub 3}-xCeO{sub 2} (LNFCx) system fabricated under oxidizing atmosphere. The presence of secondary phase(s) influences conductivity behavior in this system. A modified simple mixture model could explain conductivity of the LNFCx (25{<=}x{<=}75) compositions. Highlights: > Evolution of phase compositions and crystal structure of components was observed. > The presence of secondary phase(s) influences conductivity behavior in this system. > A modified simple mixture model can explain conductivity of the LNFCx (25{<=}x{<=}75). > La dissolution in CeO{sub 2} exceeds possible dopant concentration in Ce{sub 1-x}Ln{sub x}O{sub 2-{delta}} electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Local deuterium order in apparently disordered Laves phase deuteride YFe{sub 2}D{sub 4.2}

Deuterium short-range order in cubic Laves phase deuteride YFe{sub 2}D{sub 4.2} was studied by neutron (ToF) powder diffraction experiments and Pair Distribution Function (PDF) analysis between 290 and 400 K. The minimal allowed D-D distance of 2.1 A in a metal deuteride (Switendick rule) has been experimentally proved in the HT-disordered phase YFe{sub 2}D{sub 4.2}. It has been found that the distribution of deuterium atoms around the iron is not random, and cannot be explained only by applying the Switendick rule. The first coordination sphere of iron atoms in the high temperature (HT)-disordered phase resembles between 350 and 400 K the coordination observed in the low temperature (LT)-ordered phase. Reversed Monte Carlo modeling of the Pair Distribution Function of the HT-disordered phase prefers the coordination FeD{sub 5} and FeD{sub 4} in agreement with the LT-ordered phase. - Graphical abstract: Deuterium short-range order in cubic Laves phase deuteride YFe{sub 2}D{sub 4.2} was studied by ToF neutron powder diffraction experiments and Pair Distribution Function analysis between 290 and 400 K. It has been found that the distribution of deuterium atoms around the iron is not random, and cannot be explained only by applying the Switendick rule. The first coordination sphere of iron atoms in the HT-disordered phase resembles that of the LT-ordered phase. Highlights: > Switendick rule has been experimentally proved in YFe{sub 2}D{sub 4.2}. > The distribution of deuterium in YFe{sub 2}D{sub 4.2} cannot be explained only by Switendick rule. > The first coordination sphere of iron in the disordered phase resembles the ordered one.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗