A high-throughput approach developing lithium-niobium-tantalum oxides as electrolyte/cathode interlayers for high-voltage all-solid-state lithium batteries

The ever-increasing interest in sustainable mobility is driving the development of innovative batteries with increased energy densities relative to currently commercialized lithium-ion batteries. All-solid-state batteries using 5 V-class positive electrodes are one of those batteries due to their larger volumetric energy density and their superior durability. However, their power density tends to be limited by the large charge transfer resistance at their electrolyte/5 V-electrode interfaces; one explanation for this is the development of significant Li+ deficient layers at the interface. Here we propose a new interlayer material that would effectively resolve the Li+ deficient layers. The partially-crystallized Li56Nb22Ta22 oxide was identified using the molecular beam epitaxy (MBE) based high-throughput physical vapor deposition (HT-PVD) approach. Its higher ionic conductivity of 4.2 ?S cm?1 and higher permittivity of 165 when measured at 254 kHz, relative to those of conventional LiNbO3 interlayer (1.8 ?S cm?1 and 95, respectively) will be effective for fast charge transfer reactions at the electrolyte /cathode interfaces in 5 V-class all-solid-state batteries

Ultra low power consuming thermally stable sulphide materials for resistive and phase change memristive application

The use of conventional chalcogenide alloys in rewritable optical disks and the latest generation of electronic memories (phase change and nano-ionic memories) has provided clear commercial and technological advances for the field of data storage, by virtue of the many well-known attributes, in particular scaling, cycling endurance and speed, that these chalcogenide materials offer. While the switching power and current consumption of established germanium antimony telluride based phase change memory cells are a major factor in chip design in real world applications, the thermal stability and high on-state power consumption of these device can be a major obstacle in the path to full commercialization. In this work we describe our research in material discovery and prototype device fabrication and characterization, which through high throughput screening has demonstrated thermally stable, low current consuming chalcogenides for applications in PCRAM and oxygen doped chalcogenides for RRAM which significantly outperform the current contenders

O adsorption and incipient oxidation of the Mg(0001) surface

First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is found that at very low coverages O is incorporated below the topmost Mg layer in tetrahedral sites. At higher oxygen-load the binding in on-surface sites is increased but at one monolayer coverage the on-surface binding is still about 60 meV weaker than for subsurface sites. The subsurface octahedral sites are found to be unfavorable compared to subsurface tetrahedral sites and to on-surface sites. At higher coverages oxygen adsorbs both under the surface and up. Our calculations predict island formation and clustering of incorporated and adsorbed oxygen in agreement with previous calculations. The calculated configurations are compared with the angle-scanned x-ray photoelectron diffraction experiment to determine the geometrical structure of the oxidized Mg(0001) surface.Comment: 10 pages, 5 figure

Combinatorial synthesis and screening of (Ba,Sr)(Ti,Mn)O-3 thin films for optimization of tunable co-planar waveguides

The identification and optimization of tunable dielectric materials exhibiting low loss characteristics in the GHz frequencies are essential in the development of low power devices for microwave applications. We have applied a combinatorial synthetic methodology employing multiple atomic evaporative sources to produce compositional gradient thin film (Ba,Sr)(Ti,Mn)O3 perovskites. High throughput screening chips of both capacitive and waveguide structures are used to measure the compositional dependence of the dielectric properties of the fully characterised thin film materials. The co-planar waveguides are shown to allow measurements at frequencies exceeding 10 GHz. Using this methodology, we have identified (Ba,Sr)(Ti,Mn)O3 compositions which exhibit good tunability with low losses at microwave frequencies: for a single device with a 10 V DC bias one can achieve a 12° phase shift with excellent transmission characteristics, and an insertion loss of ∼3.2 dB. We show that small changes in composition can result in a significant change in dielectric characteristics and device performance, and that the experimental protocol developed provides a powerful methodology for the development of materials and microwave devices

Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)

The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality and requires statistical averages over thousands of trajectories. An efficient and accurate treatment of such extensive statistics is achieved in two steps: In a first step we evaluate the ab initio potential energy surface (PES) and determine an analytical representation. Then, in an independent second step dynamical calculations are performed on the analytical representation of the PES. Thus the dissociation dynamics is investigated without any crucial assumption except for the Born-Oppenheimer approximation which is anyhow employed when density-functional theory calculations are performed. The ab initio molecular dynamics is compared to detailed quantum dynamical calculations on exactly the same ab initio PES. The occurence of quantum oscillations in the sticking probability as a function of kinetic energy is addressed. They turn out to be very sensitive to the symmetry of the initial conditions. At low kinetic energies sticking is dominated by the steering effect which is illustrated using classical trajectories. The steering effects depends on the kinetic energy, but not on the mass of the molecules. Zero-point effects lead to strong differences between quantum and classical calculations of the sticking probability. The dependence of the sticking probability on the angle of incidence is analysed; it is found to be in good agreement with experimental data. The results show that the determination of the potential energy surface combined with high-dimensional dynamical calculations, in which all relevant degrees of freedon are taken into account, leads to a detailed understanding of the dissociation dynamics of hydrogen at a transition metal surface.Comment: 15 pages, 9 figures, subm. to Phys. Rev.

Search for direct production of charginos and neutralinos in events with three leptons and missing transverse momentum in √s = 7 TeV pp collisions with the ATLAS detector

A search for the direct production of charginos and neutralinos in final states with three electrons or muons and missing transverse momentum is presented. The analysis is based on 4.7 fb−1 of proton–proton collision data delivered by the Large Hadron Collider and recorded with the ATLAS detector. Observations are consistent with Standard Model expectations in three signal regions that are either depleted or enriched in Z-boson decays. Upper limits at 95% confidence level are set in R-parity conserving phenomenological minimal supersymmetric models and in simplified models, significantly extending previous results

Jet size dependence of single jet suppression in lead-lead collisions at sqrt(s(NN)) = 2.76 TeV with the ATLAS detector at the LHC

Measurements of inclusive jet suppression in heavy ion collisions at the LHC provide direct sensitivity to the physics of jet quenching. In a sample of lead-lead collisions at sqrt(s) = 2.76 TeV corresponding to an integrated luminosity of approximately 7 inverse microbarns, ATLAS has measured jets with a calorimeter over the pseudorapidity interval |eta| < 2.1 and over the transverse momentum range 38 < pT < 210 GeV. Jets were reconstructed using the anti-kt algorithm with values for the distance parameter that determines the nominal jet radius of R = 0.2, 0.3, 0.4 and 0.5. The centrality dependence of the jet yield is characterized by the jet "central-to-peripheral ratio," Rcp. Jet production is found to be suppressed by approximately a factor of two in the 10% most central collisions relative to peripheral collisions. Rcp varies smoothly with centrality as characterized by the number of participating nucleons. The observed suppression is only weakly dependent on jet radius and transverse momentum. These results provide the first direct measurement of inclusive jet suppression in heavy ion collisions and complement previous measurements of dijet transverse energy imbalance at the LHC.Comment: 15 pages plus author list (30 pages total), 8 figures, 2 tables, submitted to Physics Letters B. All figures including auxiliary figures are available at http://atlas.web.cern.ch/Atlas/GROUPS/PHYSICS/PAPERS/HION-2011-02

Degassing Behavior of Nanostructured Al and Its Composites

The synthesis of bulk ultrafine-grained (UFG) and nanostructured Al via cryomilling can frequently require a degassing step prior to consolidation, partly due to the large surface area of the as-milled powders. The objective of this study is to investigate the effects associated with cryomilling with stearic acid additions (as a process-control agent) on the degassing behavior of Al powders. This objective was accomplished by completing select experiments with Al-7.5Mg, Al-6.4 wt pct Al85Ni10La5, and Al-14.3 wt pct B4C. The interaction between Al and stearic acid was determined using thermal analysis combined with Fourier transform infrared spectroscopy (FTIR). The degassing experiments were carried out under high vacuum (10−4 to ~10−6 torr) in a range from room temperature to 400 °C, with the pressure of the released gases monitored using a digital vacuum gage. The results showed that the liberation of chemisorbed water was suppressed in cryomilled Al powders and both the chemisorbed water and stearic acid were primarily released in the form of hydrogen. It was also demonstrated that under certain conditions, a nanostructure (grain size ~100 nm) can be retained following the hot vacuum degassing of cryomilled Al

Measurement of the View the tt production cross-section using eμ events with b-tagged jets in pp collisions at √s = 13 TeV with the ATLAS detector

This paper describes a measurement of the inclusive top quark pair production cross-section (σtt¯) with a data sample of 3.2 fb−1 of proton–proton collisions at a centre-of-mass energy of √s = 13 TeV, collected in 2015 by the ATLAS detector at the LHC. This measurement uses events with an opposite-charge electron–muon pair in the final state. Jets containing b-quarks are tagged using an algorithm based on track impact parameters and reconstructed secondary vertices. The numbers of events with exactly one and exactly two b-tagged jets are counted and used to determine simultaneously σtt¯ and the efficiency to reconstruct and b-tag a jet from a top quark decay, thereby minimising the associated systematic uncertainties. The cross-section is measured to be: σtt¯ = 818 ± 8 (stat) ± 27 (syst) ± 19 (lumi) ± 12 (beam) pb, where the four uncertainties arise from data statistics, experimental and theoretical systematic effects, the integrated luminosity and the LHC beam energy, giving a total relative uncertainty of 4.4%. The result is consistent with theoretical QCD calculations at next-to-next-to-leading order. A fiducial measurement corresponding to the experimental acceptance of the leptons is also presented

Search for strong gravity in multijet final states produced in pp collisions at √s=13 TeV using the ATLAS detector at the LHC

A search is conducted for new physics in multijet final states using 3.6 inverse femtobarns of data from proton-proton collisions at √s = 13TeV taken at the CERN Large Hadron Collider with the ATLAS detector. Events are selected containing at least three jets with scalar sum of jet transverse momenta (HT) greater than 1TeV. No excess is seen at large HT and limits are presented on new physics: models which produce final states containing at least three jets and having cross sections larger than 1.6 fb with HT > 5.8 TeV are excluded. Limits are also given in terms of new physics models of strong gravity that hypothesize additional space-time dimensions