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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Characterising local environments in high energy density Li-ion battery cathodes: a combined NMR and first principles study of LiFe x Co 1-x PO 4

Olivine-type LiCoPO4 (LCP) is a high energy density lithium ion battery cathode material due to the high voltage of the Co2+/Co3+ redox reaction. However, it displays a significantly poorer electrochemical performance than its more widely investigated isostructural analogue LiFePO4 (LFP). The co-substituted LiFexCo1-xPO4 olivines combine many of the positive attributes of each end member compound and are promising next-generation cathode materials. Here, the fully lithiated x = 0, 0.25, 0.5, 0.75 and 1 samples are extensively studied using 31P solid-state nuclear magnetic resonance (NMR). Practical approaches to broadband excitation and for the resolution of the isotropic resonances are described. First principles hybrid density functional calculations are performed on the Fermi contact shift (FCS) contributions of individual M–O–P pathways in the end members LFP and LCP and compared with the fitted values extracted from the LiFexCo1-xPO4 experimental data. Combining both data sets, the FCS for the range of local P environments expected in LiFexCo1-xPO4 have been calculated and used to assign the NMR spectra. Due to the additional unpaired electron in d6 Fe2+ as compared with d7 Co2+ (both high spin), LFP is expected to have larger Fermi contact shifts than LCP. However, two of the Co–O–P pathways in LCP give rise to noticeably larger shifts and the unexpected appearance of peaks outside the range delimited by the pure LFP and LCP 31P shifts. This behaviour contrasts with that observed previously in LiFexMn1-xPO4, where all 31P shifts lay within the LiMnPO4–LFP range. Although there are 24 distinct local P environments in LiFexCo1-xPO4, these group into seven resonances in the NMR spectra, due to significant overlap of the isotropic shifts. The local environments that give rise to the largest contributions to the spectral intensity are identified and used to simplify the assignment. This provides a tool for future studies of the electrochemically-cycled samples, which would otherwise be challenging to interpret.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Chemomechanical behaviors of layered cathode materials in alkali metal ion batteries

Layered cathode materials (LCMs), because of their high energy density and relatively stable performance, represent an important class of cathode materials for alkali metal ion ( e.g. , Li + and Na + ) batteries. Chemomechanical behaviors of LCMs, which affect battery performance dramatically, have drawn extensive attention in recent years. Most chemomechanical processes have some common chemical and structural origins that are at the center of materials chemistry, for example, defects and local bonding environments in the solid state. In this review, we first discuss the chemomechanical breakdown of LCMs by introducing their categories and negative effects on the battery performance. We then systematically analyze factors that govern the initiation and propagation of chemomechanical breakdown and summarize their formation mechanisms. Strategies that can enhance the chemomechanical properties of LCMs or reduce the destructive effects of chemomechanical breakdown are then discussed. Lastly, light is shed on the new state-of-the-art techniques that have been applied to study chemomechanical breakdown. This review virtually includes most aspects of the chemomechanical behaviors of LCMs and provides some insights into the important chemical motifs that determine the chemomechanical properties. Thus, we believe that advanced design protocols of LCMs can be developed to effectively address the chemomechanical breakdown issue of LCMs.

25 ENERGY STORAGE↗
DOE OSTI2018

Nonstoichiometry, structure, and properties of Ba 1-x TiO y thin films

The effects of growth conditions on the chemistry, structure, electrical leakage, dielectric response, and ferroelectric behavior of Ba 1-x TiO y thin films are explored. Although single-phase, coherently-strained films are produced in all cases, small variations in the laser fluence during pulsed-laser deposition growth result in films with chemistries ranging from BaTiO 3 to Ba 0.93 TiO 2.87 . As the laser fluence increases, the films become more barium deficient and the out-of-plane lattice parameter expands (as much as 5.4% beyond the expected value for Ba 0.93 TiO 2.87 films). Stoichiometric BaTiO 3 films are found to be three orders of magnitude more conducting than Ba 0.93 TiO 2.87 films and the barium-deficient films exhibit smaller low-field permittivity, lower loss tangents, and higher dielectric maximum temperatures. Although large polarization is observed in all cases, large built-in potentials (shifted loops) and hysteresis-loop pinching are present in barium-deficient films – suggesting the presence of defect dipoles. The effects of these defect dipoles on ferroelectric hysteresis are studied using first-order reversal curves. Temperature-dependent current–voltage and deep-level transient spectroscopy studies show at least two defect states, which grow in concentration with increasing deficiency of both barium and oxygen, at ~0.4 eV and ~1.2 eV above the valence band edge, which are attributed to V$^{"}_{Ba}$ defect–V$_{Ö}$dipole complexes and V$^{"}_{Ba}$ defect states, respectively. The defect states can additionally be removed via ex post facto processing. Such work to understand and control defects in this important material could provide a pathway to enable better control over its properties and highlight new avenues to manipulate functions in these complex materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Unzipping and folding of graphene by swift heavy ions

We show that graphene on a dielectric substrate sustains major modifications if irradiated with swift heavy ions under oblique angles. Due to a combination of defect creation in the graphene layer and hillock creation in the substrate, graphene is split and folded along the ion track yielding double layer nanoribbons. The folded parts are up to several 100 nm in length. Our results indicate that the radiation hardness of graphene devices is questionable but also open up a new way of introducing extended low-dimensional defects in a controlled way.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Inspection of Nickel Alloy Welds: Results from Five Year International Program

The U.S. Nuclear Regulatory Commission established and coordinated the international Program for the Inspection of Nickel alloy Components (PINC). The goal of PINC was to evaluate the capabilities of various nondestructive examination (NDE) techniques to detect and characterize primary water stress corrosion cracking (PWSCC) in dissimilar metal welds. Round-robin results showed that a combination of conventional and phased-array ultrasound provide the highest performance for flaw detection and depth sizing in dissimilar metal piping welds. The effective detection of flaws in bottom-mounted instrumentation penetrations by eddy current and ultrasound shows that it may be possible to reliably inspect these components in the field.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Pulse-echo phased array ultrasonic inspection of pultruded rod stitched efficient unitized structure (PRSEUS)

A PRSEUS test article was subjected to controlled impact on the skin face followed by static and cyclic axial compressions. Phased array ultrasonic inspection was conducted before impact, and after each of the test conditions. A linear phased array probe with a manual X-Y scanner was used for interrogation. Ultrasound showed a delamination between the skin and stringer flange adjacent to the impact. As designed, the stitching in the flange arrested the lateral flaw formation. Subsequent ultrasonic data showed no delamination growth due to continued loading.

42 ENGINEERING↗
DOE OSTI2012

Defect modes in one-dimensional magnetized plasma photonic crystals with a dielectric defect layer

By using transfer matrix method, properties of one-dimensional magnetized plasma photonic crystals with a dielectric defect layer are studied. Results show that several defect modes appear within the photonic band gaps; periodic number and collision frequency only affect transmission magnitude of the defect modes; the external magnetic field and incident angle control both the transmission magnitude and frequency of the defect modes; thickness and dielectric constant of the defect layer determine both the number and frequency of the defect modes. This phenomenon may be useful in designing of narrow band filters or multi-channel filters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

The origin of 0.78 eV line of the dislocation related luminescence in silicon

In this paper, the 0.78 eV line of the dislocation related luminescence in the electron-irradiated silicon has been investigated. It is found that the 0.78 eV line only exists in float zone silicon samples, and its intensity could be largely enhanced by high temperature and long time annealing while no 0.78 eV line was found in Czochralski silicon. The activation energy of 0.78 eV line in floating-zone silicon is {approx}13 meV, indicating a different nature from that of D1/D2 lines which can be ascribed to specific reconstructed dislocations which could be easily affected by point defects and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Enhancement of room temperature dislocation-related photoluminescence of electron irradiated silicon

In this paper, we have investigated the room temperature dislocation-related photoluminescence of electron irradiated silicon. It is found that high temperature annealing can enhance the D1 line emission measured at room temperature. The abnormal peak shift of D1 line on the dependence of temperatures reveals the reconstruction of D1 luminescence center. It is suggested that the high temperature annealing could cause the transformation of the dislocation-point defect structure, so that the D1 luminescence is enhanced and stabilized.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of rapid thermal processing on copper precipitation in p/p{sup +} silicon epitaxial wafers with heavily boron-doped substrates

The effect of rapid thermal processing (RTP) on the formation of copper precipitation in p/p{sup +} silicon (Si) epitaxial wafers was systematically investigated by defect etching and optical microscopy. After RTP preannealing at high temperature (1250 °C/60 s, with cooling rate 30 K/s) followed by the 750 °C/8 h + 1050 °C/16 h low-high (L-H) two-step annealing, it was revealed that the bulk microdefects were found only inside the p{sup +} substrate, manifesting no defects generated in the epitaxial layer. However, it was found that the width of denude zone (DZ) in samples only subjected to L-H two-step annealing was narrower than that of epitaxial layer, which meant that oxygen precipitation was formed in epitaxial layer. It can be concluded that RTP was beneficial to the formation of DZ. Additionally, it was found that the width of DZ has a sharp dependence on the introducing temperature of copper contamination, that is, the corresponding equilibrium concentration of interstitial copper in the Si influence the thermodynamics and kinetics process of the formation of copper precipitation significantly.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Gate dielectric degradation: Pre-existing vs. generated defects

We consider the possibility that degradation of the electrical characteristics of high-k gate stacks under low voltage stresses of practical interest is caused primarily by activation of pre-existing defects rather than generation of new ones. In nFETs in inversion, in particular, defect activation is suggested to be associated with the capture of an injected electron: in this charged state, defects can participate in a fast exchange of charge carriers with the carrier reservoir (substrate or gate electrode) that constitutes the physical process underlying a variety of electrical measurements. The degradation caused by the activation of pre-existing defects, as opposed to that of new defect generation, is both reversible and exhibits a tendency to saturate through the duration of stress. By using the multi-phonon assisted charge transport description, it is demonstrated that the trap activation concept allows reproducing a variety of experimental results including stress time dependency of the threshold voltage, leakage current, charge pumping current, and low frequency noise. Continuous, long-term degradation described by the power law time dependency is shown to be determined by the activation of defects located in the interfacial SiO{sub 2} layer of the high-k gate stacks. The findings of this study can direct process optimization efforts towards reduction of as-grown precursors of the charge trapping defects as the major factor affecting reliability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The interaction between divacancies and shallow dopants in irradiated Ge:Sn

It has been found that upon annealing of irradiated Ge doped with gallium and Sn simultaneously with disappearance of divacancies V{sub 2}{sup 0} the appearance of the new absorption spectrum consisting of sharp lines was observed. The spectrum is identical to the absorption spectrum of gallium. It is shown that the defect, to which the new spectrum corresponds, has hydrogen-like properties. The distances between the lines in the spectrum are in good agreement with those predicted by effective-mass theory. The appearance of Fano resonance in the continuum region in addition to intracenter transitions of the defect was detected. The defect found is identified as SnV{sub 2}{sup 0}Ga. The binding energy for the ground state of the SnV{sub 2}{sup 0}Ga centers has been estimated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Thermal conductivity analysis of lanthanum doped manganites

The temperature-dependent thermal conductivity of the doped manganites La{sub 0.7}Ca{sub 0.3}MnO{sub 3} is theoretically analyzed within the framework of Kubo formulae. The Hamiltonian consists of phonon, electron and magnon thermal conductivity contribution term. In this process we took defects, carrier, grain boundary, scattering process term and then calculate phonon, electron and magnon thermal conductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Anomalous thickness-dependent strain states and strain-tunable magnetization in Zn-doped ferrite epitaxial films

A series of Zn{sub x}Fe{sub 3−x}O{sub 4} (ZFO, x = 0.4) thin films were epitaxially deposited on single-crystal (001)-SrTiO{sub 3} (STO) substrates by radio frequency magnetron sputtering. The anomalous thickness-dependent strain states of ZFO films were found, i.e., a tensile in-plane strain exists in the thinner ZFO film and which monotonously turns into compressive in the thicker films. Considering the lattice constant of bulk ZFO is bigger than that of STO, this strain state cannot be explained in the conventional framework of lattice-mismatch-induced strain in the hetero-epitaxial system. This unusual phenomenon is proposed to be closely related to the Volmer-Weber film growth mode in the thinner films and incorporation of the interstitial atoms into the island's boundaries during subsequent epitaxial growth of the thicker films. The ZFO/STO epitaxial film is found in the nature of magnetic semiconductor by transport measurements. The in-plane magnetization of the ZFO/STO films is found to increase as the in-plane compressive strain develops, which is further proved in the (001)-ZFO/PMN-PT film where the film strain state can be in situ controlled with applied electric field. This compressive-strain-enhanced magnetization can be attributed to the strain-mediated electric-field-induced in-plane magnetic anisotropy field enhancement. The above results indicate that strain engineering on magnetic oxide semiconductor ZFO films is promising for novel oxide-electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Reassessment of the recombination parameters of chromium in n- and p-type crystalline silicon and chromium-boron pairs in p-type crystalline silicon

Injection-dependent lifetime spectroscopy of both n- and p-type, Cr-doped silicon wafers with different doping levels is used to determine the defect parameters of Cr{sub i} and CrB pairs, by simultaneously fitting the measured lifetimes with the Shockley-Read-Hall model. A combined analysis of the two defects with the lifetime data measured on both n- and p-type samples enables a significant tightening of the uncertainty ranges of the parameters. The capture cross section ratios k = σ{sub n}/σ{sub p} of Cr{sub i} and CrB are determined as 3.2 (−0.6, +0) and 5.8 (−3.4, +0.6), respectively. Courtesy of a direct experimental comparison of the recombination activity of chromium in n- and p-type silicon, and as also suggested by modelling results, we conclude that chromium has a greater negative impact on carrier lifetimes in p-type silicon than n-type silicon with similar doping levels.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Resonant scattering of surface plasmon polaritons by dressed quantum dots

The resonant scattering of surface plasmon-polariton waves (SPP) by embedded semiconductor quantum dots above the dielectric/metal interface is explored in the strong-coupling regime. In contrast to non-resonant scattering by a localized dielectric surface defect, a strong resonant peak in the spectrum of the scattered field is predicted that is accompanied by two side valleys. The peak height depends nonlinearly on the amplitude of SPP waves, reflecting the feedback dynamics from a photon-dressed electron-hole plasma inside the quantum dots. This unique behavior in the scattered field peak strength is correlated with the occurrence of a resonant dip in the absorption spectrum of SPP waves due to the interband photon-dressing effect. Our result on the scattering of SPP waves may be experimentally observable and applied to spatially selective illumination and imaging of individual molecules.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗