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DOE OSTI2014

Evolution of ion-induced nanoparticle arrays on GaAs surfaces

We have examined the evolution of irradiation-induced Ga nanoparticle (NP) arrays on GaAs surfaces. Focused-ion-beam irradiation of pre-patterned GaAs surfaces induces monotonic increases in the NP volume and aspect ratio up to a saturation ion dose, independent of NP location within the array. Beyond the saturation ion dose, the NP volume continues to increase monotonically while the NP aspect ratio decreases monotonically. In addition, the NP volumes (aspect ratios) are highest (lowest) for the corner NPs. We discuss the relative influences of bulk and surface diffusion on the evolution of Ga NP arrays.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Photoluminescence characterization of polythiophene films incorporated with highly functional molecules such as metallophthalocyanine

The photoluminescence (PL) of conducting polymer polythiophene (PT) films incorporated with metallophthalocyanines (PcMs) such as CuPc, MgPc, FePc, Li{sub 2}Pc, and CoPc was studied by PL and time-correlated single photon counting (TCSPC) measurements. Polymer films were prepared by electrochemical polymerization and PcMs migrated into the polymer films by a diffusion method using acetonitrile or toluene as a solvent to dissolve the PcMs. The wavelength of PL emission peaks changed significantly depending on the solvent used in the doping process. Using acetonitrile, the observed PL emission peaks originated from the Q band, whereas they were assigned to the Soret band in the case of toluene. TCSPC measurements showed that PL emission took place through a ligand-ligand transition process when using acetonitrile because the average lifetimes were comparable and independent of the central metal ions for CoPc-, Li{sub 2}Pc-, and MgPc-doped polymer films. Conversely, using toluene, it was found that ligand-ligand emission occurred for Li{sub 2}Pc-, MgPc-, and FePc-doped films. To identify the cause of the drastic change in PL emission pattern, x-ray photoelectron spectroscopy measurements were obtained. A lower binding energy component appeared in the C 1s core-level spectra of acetonitrile-processed PcM-doped PT films, whereas this component shifted to higher energy and overlapped with the main peak for toluene-processed PcM-doped PT films. The lower binding energy component corresponded to photoelectrons due to the C atoms in the benzene rings of the ligand. Lower binding energy components also appeared in the N 1s core-level spectra of acetonitrile-processed PcM-doped PT films, and this component shifted to higher energy for toluene-processed PcM-doped PT films. These lower energy components were assigned to the core-level peaks due to the N atoms at the meso position bridging between pyrrole rings. This suggests that the electron charge at the N sites of the meso positions in toluene-processed films was smaller than in acetonitrile-processed ones. The changes in energy at benzene C sites and meso N sites suggest that the electronic states of the phthalocyanine in the toluene-processed films were porphyrin-like, so the Soret band became dominant in the PL emission spectrum.

36 MATERIALS SCIENCE↗

NASA NTRS1984

Improved charge injection device and a focal plane interface electronics board for stellar tracking

An improved Charge Injection Device (CID) stellar tracking sensor and an operating sensor in a control/readout electronics board were developed. The sensor consists of a shift register scanned, 256x256 CID array organized for readout of 4x4 subarrays. The 4x4 subarrays can be positioned anywhere within the 256x256 array with a 2 pixel resolution. This allows continuous tracking of a number of stars simultaneously since nine pixels (3x3) centered on any star can always be read out. Organization and operation of this sensor and the improvements in design and semiconductor processing are described. A hermetic package incorporating an internal thermoelectric cooler assembled using low temperature solders was developed. The electronics board, which contains the sensor drivers, amplifiers, sample hold circuits, multiplexer, analog to digital converter, and the sensor temperature control circuits, is also described. Packaged sensors were evaluated for readout efficiency, spectral quantum efficiency, temporal noise, fixed pattern noise, and dark current. Eight sensors along with two tracker electronics boards were completed, evaluated, and delivered.

Michon, G. J.↗

NASA NTRS1985

Energy dependence of cosmic ray composition above 10(15) GeV/nucleus

It is argued that above 10 to the 5th power GeV/nucleus, in the range where charge-resolved spectra have not yet been determined, the appropriate measures of equal-energy composition are 1nA and 1nA , the mean value and dispersion relative to the mean value and dispersion relative to the mean of 1nA, where A is the mass number. Experimental data which are sensitive to changes in 1nA with increasing energy are examined. It is found that, taken as a whole, they show no change (+ or 0.5) between 10 to the 5th power and 10 to the 6th power GeV, and a decrease of 1.5 + or - 0.5 between 10 to the 6th power and 10 to the 8th power GeV, with no further change + or - 0.5) above 10 to the 8th power GeV. Taken as a whole, the various indirect estimates of the absolute value of 1nA above 10 to the 5th power GeV/nucleus are also consistent with this pattern. For a wide range of astrophysically plausible composition models the value of the other measure, 1nA is insensitive to changes in 1nA . Because of this the existing data on 1nA can likewise easily be reconciled with this pattern.

Linsley, J.↗

NASA NTRS2016

Electrospray Thruster Performance with Microfabricated Emitter Arrays and Indium Propellant

The feasibility of a microfabricated indium-fueled electrospray thruster with excellent performance was demonstrated. High efficiency electrospray thrusters with microfabricated components are under development for very compact, distributable propulsion systems that can be employed on both very small and large spacecraft with 10X improvement over SOA in mass, volume and specific impulse The critical components of this technology are the microfabricated emitter arrays and the capillary force driven indium feed system. Grey scale electron-beam lithography patterning and reactive ion dry etching provided the required micron-scale etch precision and uniformity across an array of 400 emitters in 1 cm2. Initial tests of single microfabricated silicon emitters demonstrated better performance than industry standard single emitters and the performance required to achieve 200 micronewtons when scaled up to a thruster with 400 emitters in 1 cm2. Arrays of emitters tested in a preliminary prototype Microfluidic Electrospray Propulsion (MEP) thruster assembly demonstrated stable performance at estimated thrust levels of 5, 50, and 120 µN at extraction voltages less than 4 kV. Current stability was within 0.15 % at 120 µN with only 1.5% of the emitter current collected by the extractor electrode. Post-test inspections revealed that more than 99% of the 400 emitters were electrospraying during the test. Specific impulse was estimated to be >3100 s from measurements of total charge and consumed indium mass at an emitter voltage of 1470 V. The results of this investigation suggest that microfabricated indium electrospray thruster technology is both feasible and capable of excellent performance as a highly compact microthruster.

Marrese-Reading, Colleen M.↗

DOE OSTI2014

Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS

Theoretical ab initio quantum mechanical charge field molecular dynamics (QMCF MD) has been applied in conjunction with experimental large angle X-ray scattering (LAXS) and EXAFS measurements to study structure and dynamics of the hydrated oxo chloro anions chlorite, ClO 2 – , chlorate, ClO 3 – , and perchlorate, ClO 4 – . In addition, the structures of the hydrated hypochlorite, ClO – , bromate, BrO 3 – , iodate, IO 3 – and metaperiodate, IO 4 – , ions have been determined in aqueous solution by means of LAXS. The structures of the bromate, metaperiodate, and orthoperiodate, H 2 IO 6 3– , ions have been determined by EXAFS as solid sodium salts and in aqueous solution as well. The results show clearly that the only form of periodate present in aqueous solution is metaperiodate. The Cl–O bond distances in the hydrated oxo chloro anions as determined by LAXS and obtained in the QMCF MD simulations are in excellent agreement, being 0.01–0.02 Å longer than in solid anhydrous salts due to hydration through hydrogen bonding to water molecules. The oxo halo anions, all with unit negative charge, have low charge density making them typical structure breakers, thus the hydrogen bonds formed to the hydrating water molecules are weaker and more short-lived than those between water molecules in pure water. The water exchange mechanism of the oxo chloro anions resembles those of the oxo sulfur anions with a direct exchange at the oxygen atoms for perchlorate and sulfate. Here, the water exchange rate for the perchlorate ion is significantly faster, τ 0.5 = 1.4 ps, compared to the hydrated sulfate ion and pure water, τ 0.5 = 2.6 and 1.7 ps, respectively. The angular radial distribution functions show that the chlorate and sulfite ions have a more complex water exchange mechanism. As the chlorite and chlorate ions are more weakly hydrated than the sulfite ion the spatial occupancy is less well-defined and it is not possible to follow any well-defined migration pattern as it is difficult to distinguish between hydrating water molecules and bulk water in the region close to the ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

String-Breaking Dynamics in Quantum Adiabatic and Diabatic Processes

Confinement prohibits isolation of color charges, e.g., quarks, in nature via a process called string breaking : the separation of two charges results in an increase in the energy of a color flux, visualized as a string, connecting those charges. Eventually, creating additional charges is energetically favored, hence breaking the string. Such a phenomenon can be probed in simpler models, including quantum spin chains, enabling enhanced understanding of string-breaking dynamics. A challenging task is to understand how string breaking occurs as time elapses, in an out-of-equilibrium setting. This work establishes the phenomenology of dynamical string breaking induced by a gradual increase of string tension over time. It, thus, goes beyond instantaneous quench processes and enables tracking the real-time evolution of strings in a more controlled setting. We focus on domain-wall confinement in a family of quantum Ising chains. Our results indicate that, for sufficiently short strings and slow evolution, string breaking can be described by the transition dynamics of a two-state quantum system akin to a Landau-Zener process. For longer strings, a more intricate spatiotemporal pattern emerges: the string breaks by forming a superposition of bubbles (domains of flipped spins of varying sizes), which involve highly excited states. We finally demonstrate that string breaking driven only by quantum fluctuations can be realized in the presence of sufficiently long-ranged interactions. This work holds immediate relevance for studying string breaking in quantum-simulation experiments.

Ising model↗

NASA NTRS1991

The Nickel(111)/Alkaline Electrolyte Interface

The electrochemical properties of Ni (111) prepared and characterized in ultra high vacuum, UHV, by surface analytical techniques have been examined in alkaline media by cyclic voltammetry using an UHV-electrochemical cell transfer system designed and built in this laboratory. Prior to the transfer, the Ni(111) surfaces were exposed to saturation coverages of CO in UHV in an attempt to protect the surface from possible contamination with other gases during the transfer. Temperature Programmed Desorption, TPD, of CO-dosed Ni (111) surfaces displaying sharp c(4x2), LEED patterns, subsequently exposed to water-saturated Ar at atmospheric pressure in an auxiliary UHV compatible chamber and finally transferred back to the main UHV chamber, yielded CO2 and water as the only detectable products. This indicates that the CO-dosed surfaces react with water and/or bicarbonate and hydroxide as the most likely products. Based on the integration of the TPD peaks, the combined amounts of H2O and CO2 were found to be on the order of a single monolayer. The reacted c(4x2)CO/Ni(111) layer seems to protect the surface from undergoing spontaneous oxidation in strongly alkaline solutions. This was evidenced by the fact that the open circuit potential observed immediately after contact with deaerated 0.1 M KOH was about 0.38 V vs. DHE, drifting slightly towards more negative values prior to initiating the voltametric scans. The average ratio of the integrated charge obtained in the first positive linear scan in the range of 0.35 to 1.5 V vs. DHE (initiated at the open circuit potential) and the first (and subsequent) linear negative scans in the same solution yielded for various independent runs a value of 3.5 +/- 0.3. Coulometric analysis of the cyclic voltammetry curves indicate that the electrochemically formed oxyhydroxide layer involves a charge equivalent to 3.2 +/- 0.4 layers of Ni metal.

Wang, Kuilong↗

DOE OSTI2020

Aging phenomena in the two-dimensional complex Ginzburg-Landau equation

The complex Ginzburg-Landau equation with additive noise is a stochastic partial differential equation that describes a remarkably wide range of physical systems which include coupled non-linear oscillators subject to external noise near a Hopf bifurcation instability and spontaneous structure formation in non-equilibrium systems, e.g., in cyclically competing populations or oscillatory chemical reactions. Here, we employ a finite-difference method to numerically solve the noisy complex Ginzburg-Landau equation on a two-dimensional domain with the goal to investigate its non-equilibrium dynamics when the system is quenched into the “defocusing spiral quadrant”. We observe slow coarsening dynamics as oppositely charged topological defects annihilate each other, and characterize the ensuing aging scaling behavior. We conclude that the physical aging features in this system are governed by non-universal aging scaling exponents. We also investigate systems with control parameters residing in the “focusing quadrant”, and identify slow aging kinetics in that regime as well. Finally, we provide heuristic criteria for the existence of slow coarsening dynamics and physical aging behavior in the complex Ginzburg-Landau equation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Ergodicity reflected in macroscopic and microscopic field-dependent behavior of BNT-based relaxors

The effect of heterovalent B-site doping on ergodicity of relaxor ferroelectrics is studied using (1 − y)(0.81Bi{sub 1/2}Na{sub 1/2}TiO{sub 3}-0.19Bi{sub 1/2}K{sub 1/2}TiO{sub 3})-yBiZn{sub 1/2}Ti{sub 1/2}O{sub 3} (BNT-BKT-BZT) with y = (0.02;0.03;0.04) as a model system. Both the large- and small-signal parameters are studied as a function of electric field. The crystal structure is assessed by means of neutron diffraction in the initial state and after exposure to a high electric field. In order to measure ferroelastic domain textures, diffraction patterns of the poled samples are collected as a function of sample rotation angle. Piezoresponse force microscopy (PFM) is employed to probe the microstructure for polar regions at a nanoscopic scale. For low electric fields E < 2 kV·mm{sup −1}, large- and small-signal constitutive behavior do not change with composition. At high electric fields, however, drastic differences are observed due to a field-induced phase transition into a long-range ordered state. It is hypothesized that increasing BZT content decreases the degree of non-ergodicity; thus, the formation of long-range order is impeded. It is suggested that frozen and dynamic polar nano regions exist to a different degree, depending on the BZT content. This image is supported by PFM measurements. Moreover, PFM measurements suggest that the relaxation mechanism after removal of the bias field is influenced by surface charges.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

Dynamic Household Vehicle Decision Modeling Considering Plug-in Electric Vehicles

Plug-in electric vehicles (PEVs) offer alternatives to traditional vehicles that rely on petroleum-based fuels. While PEV customers can enjoy significant reductions in fuel costs, they incur a larger capital cost than users of traditional vehicles because PEV technology is still maturing. Therefore, consumers adopting PEVs face a trade-off between fuel cost savings with environmental benefits and extra capital cost. It is thus crucial for policy makers and PEV manufacturers to understand people's vehicle decision-making process while considering their socio-economic and travel pattern characteristics as well as the built-environment factors. This paper presents a connected, two-stage, dynamic model of PEV adoption and vehicle-transaction decision-making. Two connected nested logit (NL) models are estimated. The upper level is a two-level NL model to predict choice of vehicle type between four fuel types: gasoline, diesel, hybrid gasoline-electric, and PEV. The lower level is an NL model of vehicle-transaction choice which accommodates four transaction decisions of buy, trade, dispose, and do nothing, while accounting for the log-sum from the vehicle-type choice model, and is estimated using two waves of a panel data set. We find that households with higher levels of income and education are more likely to adopt a PEV. We also found that primarily decision makers take into account the accessibility to charging stations as a critical factor in choosing PEVs.

Nazari, Fatemeh↗

DOE OSTI2013

Observation of trapped light within the radiation continuum

The ability to confine light is important both scientifically and technologically. While many light confinement methods exist, they all achieve confinement with materials or systems that forbid outgoing waves. These systems can be implemented by metallic mirrors, by photonic band-gap materials, by highly disordered media (Anderson localization) and, for a subset of outgoing waves, by translational symmetry (total internal reflection) or by rotational or reflection symmetry. Exceptions to these examples exist only in theoretical proposals. Here we predict and show experimentally that light can be perfectly confined in a patterned dielectric slab, even though outgoing waves are allowed in the surrounding medium. Technically, this is an observation of an ‘embedded eigenvalue’—namely, a bound state in a continuum of radiation modes—that is because of symmetry incompatibility. Such a bound state can exist stably in a general class of geometries in which all of its radiation amplitudes vanish simultaneously as a result of destructive interference. This method to trap electromagnetic waves is also applicable to electronic12 and mechanical waves.

14 SOLAR ENERGY↗

DOE OSTI2011

Doppler cooling with coherent trains of laser pulses and a tunable velocity comb

We explore the possibility of decelerating and Doppler cooling an ensemble of two-level atoms by a coherent train of short, nonoverlapping laser pulses. We derive analytical expressions for mechanical force exerted by the train. In frequency space the force pattern reflects the underlying frequency comb structure. The pattern depends strongly on the ratio of the atomic lifetime to the repetition time between the pulses and pulse area. For example, in the limit of short lifetimes, the frequency-space peaks of the optical force wash out. We propose to tune the carrier-envelope offset frequency to follow the Doppler-shifted detuning as atoms decelerate; this leads to compression of atomic velocity distribution about comb teeth and results in a ''velocity comb''--a series of narrow equidistant peaks in the velocity space.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2014

Untargeted soil metabolomics methods for analysis of extractable organic matter

The cycling of soil organic matter (SOM) by microorganisms is a critical component of the global carbon cycle but remains poorly understood. There is an emerging view that much of SOM, and especially the dissolved fraction (DOM), is composed of small molecules of plant and microbial origin resulting from lysed cells and released metabolites. Unfortunately, little is known about the small molecule composition of soils and how these molecules are cycled (by microbes or plants or by adsorption to mineral surfaces). The water-extractable organic matter (WEOM) fraction is of particular interest given that this is presumably the most biologically-accessible component of SOM. Here we describe the development of a simple soil metabolomics workflow and a novel spike recovery approach using 13 C bacterial lysates to assess the types of metabolites remaining in the WEOM fraction. Soil samples were extracted with multiple mass spectrometry-compatible extraction buffers (water, 10 mM K 2 SO 4 or NH 4 HCO 3 , 10–100% methanol or isopropanol/methanol/water [3:3:2 v/v/v]) with and without prior chloroform vapor fumigation. Profiling of derivatized extracts was performed using gas chromatography/mass spectrometry (GC/MS) with 55 metabolites identified by comparing fragmentation patterns and retention times with authentic standards. As expected, fumigation, which is thought to lyse microbial cells, significantly increased the range and abundance of metabolites relative to unfumigated samples. To assess the types of microbial metabolites from lysed bacterial cells that remain in the WEOM fraction, an extract was prepared from the soil bacterium Pseudomonas stutzerii RCH2 grown on 13 C acetate. This approach produced highly labeled metabolites that were easily discriminated from the endogenous soil metabolites. Comparing the composition of the fresh bacterial extract with what was recovered following a 15 min incubation with soil revealed that only 27% of the metabolites showed >50% recovery in the WEOM. Many, especially cations (polyamines) and anions, showed <10% recovery. These represent metabolites that may be inaccessible to microbes in this environment and would be most likely to accumulate as SOM presumably due to binding with minerals and negatively-charged clay particles. Here this study presents a simple untargeted metabolomics workflow for extractable organic matter and an approach to estimate microbial metabolite availability in soils. These methods can be used to further our understanding of SOM and DOM composition and examine the link between metabolic pathways and microbial communities to terrestrial carbon cycling.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

Experimental verification of the capillary plasma triggered long spark gap under the extremely low working coefficient in air

The paper has proposed a new triggering method for long spark gap based on capillary plasma ejection and conducted the experimental verification under the extremely low working coefficient, which represents that the ratio of the spark gap charging voltage to the breakdown voltage is particularly low. The quasi-neutral plasma is ejected from the capillary and develops through the axial direction of the spark gap. The electric field in the spark gap is thus changed and its breakdown is incurred. It is proved by the experiments that the capillary plasma ejection is effective in triggering the long spark gap under the extremely low working coefficient in air. The study also indicates that the breakdown probabilities, the breakdown delay, and the delay dispersion are all mainly determined by the characteristics of the ejected plasma, including the length of the plasma flow, the speed of the plasma ejection, and the ionization degree of the plasma. Moreover, the breakdown delay and the delay dispersion increase with the length of the long spark gap, and the polarity effect exists in the triggering process. Lastly, compared with the working patterns of the triggering device installed in the single electrode, the working pattern of the devices installed in both the two electrodes, though with the same breakdown process, achieves the ignition under longer gap distance. To be specific, at the gap length of 14 cm and the working coefficient of less than 2%, the spark gap is still ignited accurately.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2008

Chromatic Modulator for a High-Resolution CCD or APS

A chromatic modulator has been proposed to enable the separate detection of the red, green, and blue (RGB) color components of the same scene by a single charge-coupled device (CCD), active-pixel sensor (APS), or similar electronic image detector. Traditionally, the RGB color-separation problem in an electronic camera has been solved by use of either (1) fixed color filters over three separate image detectors; (2) a filter wheel that repeatedly imposes a red, then a green, then a blue filter over a single image detector; or (3) different fixed color filters over adjacent pixels. The use of separate image detectors necessitates precise registration of the detectors and the use of complicated optics; filter wheels are expensive and add considerably to the bulk of the camera; and fixed pixelated color filters reduce spatial resolution and introduce color-aliasing effects. The proposed chromatic modulator would not exhibit any of these shortcomings. The proposed chromatic modulator would be an electromechanical device fabricated by micromachining. It would include a filter having a spatially periodic pattern of RGB strips at a pitch equal to that of the pixels of the image detector. The filter would be placed in front of the image detector, supported at its periphery by a spring suspension and electrostatic comb drive. The spring suspension would bias the filter toward a middle position in which each filter strip would be registered with a row of pixels of the image detector. Hard stops would limit the excursion of the spring suspension to precisely one pixel row above and one pixel row below the middle position. In operation, the electrostatic comb drive would be actuated to repeatedly snap the filter to the upper extreme, middle, and lower extreme positions. This action would repeatedly place a succession of the differently colored filter strips in front of each pixel of the image detector. To simplify the processing, it would be desirable to encode information on the color of the filter strip over each row (or at least over some representative rows) of pixels at a given instant of time in synchronism with the pixel output at that instant.

Hartley, Frank↗

NASA NTRS1994

Non-dipolar magnetic field models and patterns of radio emission: Uranus and Neptune compared

The magnetic field geometries of Uranus and Neptune are superficially similar, and are similarly unlike those of other planets: the field strengths are similar, and they contain extraordinarily large non-dipolar components. As a corollary, the best dipolar field models of each of the two planets comprises a dipole that is considerably offset from the planetary center and tilted away from the rotational axis. However, in other respects the best field models of the two planets are quite different. Uranus has a quadrupole model in which all the terms are well determined and in which none of the higher order terms is determined. To represent the magnetometer data acquired during Voyager's Neptune encounter requires a model of order 8 (instead of Uranus' order 2), yet many of the coefficients are poorly determined. A second model, an octupole model comprising the terms up to order three of the order 8 model, has been suggested by the magnetometer team as being useful; its use, however, is limited only to the region outside of about 2R(exp N), whereas planetary radio emissions have their sources well inside this surface. Computer code has been written that permits an analysis of the detailed motion of low energy charged particles moving in general planetary magnetic fields. At Uranus, this code reveals the existence of an isolated region of the inner magnetosphere above the day side in which particles may be trapped, separate from the more general magnetospheric trapping. An examination of the so-call ordinary mode uranian radio emissions leads us to believe that these emissions are in fact extraordinary mode emissions coming from particles trapped in this isolated region. A similar attempt to discover trapping regions at Neptune has proved, unfortunately, to be impossible. This arises from three factors: (1) the computation needed to track particles in an eighth order field is more than an order of magnitude greater than that needed to perform a similar calculation in a quadrupole field, and is beyond the capacity of workstation-class computers; (2) the octupole field model is known to be in error by too large an ammount for it, or any similarly truncated version of the eighth order model, to produce trustworthy results; (3) the eighth order model can, in effect, be infinitely varied without affecting the field strength along the spacecraft trajectory.

Evans, D. R.↗

DOE OSTI2018

Structural and Electrochemical Characteristics of Ca-Doped “Flower-like” Li 4 Ti 5 O 12 Motifs as High-Rate Anode Materials for Lithium-Ion Batteries

Doped motifs offer an intriguing structural pathway toward improving conductivity for battery applications. Specifically, Ca-doped, three-dimensional “flower-like” Li 4–x Ca x Ti 5 O 12 (“x” = 0, 0.1, 0.15, and 0.2) micrometer-scale spheres have been successfully prepared for the first time using a simple and reproducible hydrothermal reaction followed by a short calcination process. The products were experimentally characterized by means of X-ray diffraction (XRD), transmission electron microscopy (TEM), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS) mapping, inductively coupled plasma optical emission spectrometry (ICP-OES), X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV), electrochemical impedance spectroscopy (EIS), and galvanostatic charge–discharge testing. Calcium dopant ions were shown to be uniformly distributed within the LTO structure without altering the underlying “flower-like” morphology. The largest lattice expansion and the highest Ti 3+ ratios were noted with XRD and XPS, respectively, whereas increased charge transfer conductivity and decreased Li + -ion diffusion coefficients were displayed in EIS for the Li 4–x Ca x Ti 5 O 12 (“x” = 0.2) sample. The “x” = 0.2 sample yielded a higher rate capability, an excellent reversibility, and a superior cycling stability, delivering 151 and 143 mAh/g under discharge rates of 20C and 40C at cycles 60 and 70, respectively. In addition, a high cycling stability was demonstrated with a capacity retention of 92% after 300 cycles at a very high discharge rate of 20C. In addition, first-principles calculations based on density functional theory (DFT) were conducted with the goal of further elucidating and understanding the nature of the doping mechanism in this study. The DFT calculations not only determined the structure of the Ca-doped Li 4 Ti 5 O 12 , which was found to be in accordance with the experimentally measured XPD pattern, but also yielded valuable insights into the doping-induced effect on both the atomic and electronic structures of Li 4 Ti 5 O 12 .

25 ENERGY STORAGE↗