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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Calculation and interpretation of classical turning surfaces in solids

Abstract Classical turning surfaces of Kohn–Sham potentials separate classically allowed regions (CARs) from classically forbidden regions (CFRs). They are useful for understanding many chemical properties of molecules but need not exist in solids, where the density never decays to zero. At equilibrium geometries, we find that CFRs are absent in perfect metals, rare in covalent semiconductors at equilibrium, but common in ionic and molecular crystals. In all materials, CFRs appear or grow as the internuclear distances are uniformly expanded. They can also appear at a monovacancy in a metal. Calculations with several approximate density functionals and codes confirm these behaviors. A classical picture of conduction suggests that CARs should be connected in metals, and disconnected in wide-gap insulators, and is confirmed in the limits of extreme compression and expansion. Surprisingly, many semiconductors have no CFR at equilibrium, a key finding for density functional construction. Nonetheless, a strong correlation with insulating behavior can still be inferred. Moreover, equilibrium bond lengths for all cases can be estimated from the bond type and the sum of the classical turning radii of the free atoms or ions.

Chemistry↗
DOE OSTI2022

High areal capacity, long cycle life 4 V ceramic all-solid-state Li-ion batteries enabled by chloride solid electrolytes

All-solid-state Li batteries (ASSBs) employing inorganic solid electrolytes offer improved safety and are exciting candidates for next-generation energy storage. Herein, we report a family of lithium mixed-metal chlorospinels, Li 2 In x Sc 0.666-x Cl 4 (0 ≤ x ≤ 0.666), with high ionic conductivity (up to 2.0 mS cm -1 ) owing to a highly disordered Li-ion distribution, and low electronic conductivity (4.7 × 10-10 S cm -1 ), which are implemented for high-performance ASSBs. Owing to the excellent interfacial stability of the SE against uncoated high-voltage cathode materials, ASSBs utilizing LiCoO 2 or LiNi 0.85 Co 0.1 Mn 0.05 O 2 exhibit superior rate capability and long-term cycling (up to 4.8 V versus Li+/Li) compared to state-of-the-art ASSBs. In particular, the ASSB with LiNi 0.85 Co 0.1 Mn 0.05 O 2 exhibits a long life of >3,000 cycles with 80% capacity retention at room temperature. Additionally, high cathode loadings are also demonstrated in ASSBs with stable capacity retention of >4 mAh cm -2 (~190 mAh g -1 ).

25 ENERGY STORAGE↗
DOE OSTI2022

Single electrons on solid neon as a solid-state qubit platform

Progress towards the realization of quantum computers requires persistent advances in their constituent building blocks-qubits. Novel qubit platforms that simultaneously embody long coherence, fast operation and large scalability offer compelling advantages in the construction of quantum computers and many other quantum information systems 1-3 . Electrons, ubiquitous elementary particles of non-zero charge, spin and mass, have commonly been perceived as paradigmatic local quantum information carriers. Despite superior controllability and configurability, their practical performance as qubits through either motional or spin states depends critically on their material environment 3-5 . In this work, we report our experimental realization of a qubit platform based on isolated single electrons trapped on an ultraclean solid neon surface in vacuum 6-13 . By integrating an electron trap in a circuit quantum electrodynamics architecture 14-20 , we achieve strong coupling between the motional states of a single electron and a single microwave photon in an on-chip superconducting resonator. Qubit gate operations and dispersive readout are implemented to measure the energy relaxation time T 1 of 15 μs and phase coherence time T 2 over 200 ns. These results indicate that the electron-on-solid-neon qubit already performs near the state of the art for a charge qubit 21 .

36 MATERIALS SCIENCE↗
DOE OSTI2015

Materials for suspension (semi-solid) electrodes for energy and water technologies

Suspension or semi-solid electrodes have recently gained increased attention for large-scale applications such as grid energy storage, capacitive water deionization, and wastewater treatment. A suspension electrode is a multiphase material system comprised of an active (charge storing) material suspended in ionic solution (electrolyte). Gravimetrically, the electrolyte is the majority component and aids in physical transport of the active material. This principle enables, for the first time, scalability of electrochemical energy storage devices (supercapacitors and batteries) previously limited to small and medium scale applications. This critical review describes the ongoing material challenges encompassing suspension-based systems. The research described here combines classical aspects of electrochemistry, colloidal science, material science, fluid mechanics, and rheology to describe ion and charge percolation, adsorption of ions, and redox charge storage processes in suspension electrodes. This review summarizes the growing inventory of material systems, methods and practices used to characterize suspension electrodes, and describes universal material system properties (rheological, electrical, and electrochemical) that are pivotal in the design of high performing systems. A discussion of the primary challenges and future research directions is included.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 and Ni 0.8 Cr 0.2

It has been shown that concentrated solid solution alloys possess unusual electronic, magnetic, transport, mechanical and radiation-resistant properties that are directly related to underlying chemical complexity. Because every atom experiences a different local atomic environment, the formation and migration energies of vacancies and interstitials in these alloys exhibit a distribution, rather than a single value as in a pure metal or dilute alloy. In this study, using ab initio calculations based on density functional theory and special quasirandom structure, we have characterized the distribution of defect formation energy and migration barrier in four Ni-based solid-solution alloys: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 and Ni 0.8 Cr 0.2 . As defect formation energies in finite-size models depend sensitively on the elemental chemical potential, we have developed a computationally efficient method for determining it which takes into account the global composition and the local short-range order. In addition we have compared the results of our ab initio calculations to those obtained from available embedded atom method (EAM) potentials. Our results indicate that the defect formation and migration energies are closely related to the specific atomic size in the structure, which further determines the elemental diffusion properties. In conclusion, different EAM potentials yield different features of defect energetics in concentrated alloys, pointing to the need for additional potential development efforts in order to allow spatial and temporal scale-up of defect and simulations, beyond those accessible to ab initio methods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Cobalt-substituted SrTi 0.3 Fe 0.7 O 3–δ : a stable high-performance oxygen electrode material for intermediate-temperature solid oxide electrochemical cells

A key need in the development of solid oxide cells (SOCs) is for electrodes that promote fast oxygen reduction and oxygen evolution reactions at reduced operating temperature (≤700 °C), with sufficient durability to allow operation over desired 40 000 h lifetimes. A wide range of electrode materials have been investigated, with some providing resistance low enough for cell operation below 700 °C, but it is generally found that the electrode performance degrades over time. Here we demonstrate an oxygen electrode material, Sr(Ti 0.3 Fe 0.7–x Co x )O 3–δ (STFC), that provides a unique combination of excellent oxygen electrode performance and long-term stability. The addition of a relatively small amount of Co to Sr(Ti 0.3 Fe 0.7 )O 3–δ , e.g., x = 0.07, reduces the electrode polarization resistance by >2 times. The STFC electrode yields stable performance in both fuel cell and electrolysis modes at 1 A cm –2 . The fundamental oxygen diffusion and surface exchange coefficients of STFC are determined, and shown to be substantially better than those of La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3–δ , the most widely used SOC oxygen electrode material. Here, while other electrode materials have been shown to exhibit better oxygen transport coefficients than STFC, they do not match its stability.

25 ENERGY STORAGE↗
DOE OSTI2018

A strategically managed rechargeable battery system with a neutral methyl viologen anolyte and an acidic air-cathode enabled by a mediator-ion solid electrolyte

Redox flow batteries with organic electrode materials are attracting much attention. Previous research efforts have been focusing on liquid-phase electrodes on both the anode and cathode sides. Since batteries based on air cathodes can provide immense advantages, coupling a liquid organic electrode with a gaseous air cathode could offer multiple benefits in terms of cost, safety, and energy density. Herein we present a liquid–gaseous battery system with an aqueous methyl viologen (MV) anode and an air cathode. However, under the traditional battery operation principle with the same electrolyte at the anode and cathode, the resulting MV–air battery will not be able to provide a reasonable voltage for practical applications. In this study, the cell voltage of the MV–air chemistry is strategically manipulated by using an acidic cathode electrolyte (catholyte) and a neutral anode electrolyte (anolyte). To operate a battery with different electrolytes at the anode and cathode, a sodium-ion (Na + -ion) conductive solid-state electrolyte (Na-SSE) membrane is employed to physically and electrically separate the two electrodes. In this work, the shuttling of sodium ions via the Na-SSE balances the ionic charge transfer between the two electrodes and sustains the redox reactions at the air cathode and the MV anode.

25 ENERGY STORAGE↗
DOE OSTI2026

Solid-state prealkylation of electrode architectures to tune solid electrolyte interphase composition

Efficient electrochemical cycling of certain Si anodes is limited by irreversible Li consumption to form and continually reform the solid electrolyte interface (SEI) due to Si expansion/contraction and fracture. Prelithiation can compensate for these losses; however, the starting open circuit potential (VOC) becomes highly reducing and, therefore, the electrolyte reduction chemistry that influences the SEI composition can change. Herein, we compare SEI formation for electrodes prelithiated using Solid State Prealkylation of Electrode Architectures (SPEAR) versus traditional electrochemically lithiated architectures (ECLAR), focusing on SEI compositional changes as a function of stoichiometry (0.28 ≤ x ≤ 1.38 in LixSi). Increasing SPEAR prelithiation decreased the initial VOC of Si anodes vs. Li/Li+ from ∼3 V (Li0.28Si) to < 0.5 V for Li1.38Si, enabling simultaneous competitive reduction of EC, EMC, and LiPF6 at low potentials. Ex situ7Li and 29Si cross-polarization NMR and XPS reveal that SPEAR drives thicker SEI formation with substantially increased P/F contributions and a predominantly inorganic insoluble SEI (71.4% inorganic for Li1.38Si), consistent with accelerated LiPF6-derived POx/LiPFx/LiF formation relative to ECLAR analogs which exhibit carbonate-rich organic SEI compositions. Symmetric-cell EIS further indicates SPEAR-specific impedance features consistent with pore reduction (filling) during LixSi formation. In full cells, SPEAR prelithiation increases the initial coulombic efficiency (ICE) and accelerates SEI formation and stabilization with Li1.38Si reaching 99.4% coulombic efficiency (CE) by cycle 2.

Musgrove, Amanda [ORNL] (ORCID:0009000220910389)↗
DOE OSTI2013

Copper K-shell emission cross sections for laser–solid experiments

Published measurements and models of the cross section for electrons causing K-shell emission from copper are reviewed to find a suitable expression to use when analyzing K{sub α}-emission measurements in laser–solid experiments at peak intensities above 10{sup 18} W/cm{sup 2}. Few measurements exist in the 0.1- to 10-MeV electron energy range currently of interest, leaving a number of possible suitable models that are summarized here with a number of typing errors corrected. Two different limiting forms for the cross section at relativistic energies are used, and existing measurements do not give a clear indication as to which is correct. Comparison with the limiting form of electron stopping power indicates an alternative relativistic form and also that the density-effect correction will be important in copper above 10 MeV. For data analysis relying on relative K{sub α} emission caused by electrons with energy much greater than the K-shell binding energy, the existing uncertainty in cross sections is unimportant, but it will be a source of uncertainty when using absolute values and for electron energies up to ∼6× the binding energy. K-shell emission caused by photons and protons is also briefly reviewed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Time dependent Doppler shifts in high-order harmonic generation in intense laser interactions with solid density plasma and frequency chirped pulses

High order harmonic generation from solid targets is a compelling route to generating intense attosecond or even zeptosecond pulses. However, the effects of ion motion on the generation of harmonics have only recently started to be considered. Here, we study the effects of ion motion in harmonics production at ultrahigh laser intensities interacting with solid density plasma. Using particle-in-cell simulations, we find that there is an optimum density for harmonic production that depends on laser intensity, which scales linearly with a{sub 0} with no ion motion but with a reduced scaling if ion motion is included. We derive a scaling for this optimum density with ion motion and also find that the background ion motion induces Doppler red-shifts in the harmonic structures of the reflected pulse. The temporal structure of the Doppler shifts is correlated to the envelope of the incident laser pulse. We demonstrate that by introducing a frequency chirp in the incident pulse we are able to eliminate these Doppler shifts almost completely.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Solid state photon upconversion utilizing thermally activated delayed fluorescence molecules as triplet sensitizer

The ability to upconvert light is useful for a range of applications, from biological imaging to solar cells. But modern technologies have struggled to upconvert incoherent incident light at low intensities. Here, we report solid state photon upconversion employing triplet-triplet exciton annihilation in an organic semiconductor, sensitized by a thermally activated-delayed fluorescence (TADF) dye. Compared to conventional phosphorescent sensitizers, the TADF dye maximizes the wavelength shift in upconversion due to its small singlet-triplet splitting. The efficiency of energy transfer from the TADF dye is 9.1%, and the conversion yield of sensitizer exciton pairs to singlet excitons in the annihilator is 1.1%. Our results demonstrate upconversion in solid state geometries and with non-heavy metal-based sensitizer materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Radiation from particles moving in small-scale magnetic fields created in solid-density laser-plasma laboratory experiments

Plasmas created by high-intensity lasers are often subject to the formation of kinetic-streaming instabilities, such as the Weibel instability, which lead to the spontaneous generation of high-amplitude, tangled magnetic fields. These fields typically exist on small spatial scales, i.e., “sub-Larmor scales.” Radiation from charged particles moving through small-scale electromagnetic (EM) turbulence has spectral characteristics distinct from both synchrotron and cyclotron radiation, and it carries valuable information on the statistical properties of the EM field structure and evolution. Consequently, this radiation from laser-produced plasmas may offer insight into the underlying electromagnetic turbulence. Here, we investigate the prospects for, and demonstrate the feasibility of, such direct radiative diagnostics for mildly relativistic, solid-density laser plasmas produced in lab experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Effect of Ni content on the morphological evolution of Ni-YSZ solid oxide fuel cell electrodes

The coarsening of Ni in Ni–yttria-stabilized zirconia (YSZ) anodes is a potential cause of long term solid oxide fuel cells (SOFC) performance degradation. The specifics of the Ni-YSZ structure—including Ni/YSZ ratio, porosity, and particle size distributions—are normally selected to minimize anode polarization resistance, but they also impact long-term stability. A better understanding of how these factors influence long-term stability is important for designing more durable anodes. The effect of structural details, e.g., Ni-YSZ ratio, on Ni coarsening has not been quantified. Furthermore, prior measurements have been done by comparing evolved structures with control samples, such that sample-to-sample variations introduce errors. Here in this paper, we report a four dimensional (three spatial dimensions and time) study of Ni coarsening in Ni-YSZ anode functional layers with different Ni/YSZ ratios, using synchrotron x-ray nano-tomography. The continuous structural evolution was observed and analyzed at sub-100 nm resolution. It is shown quantitatively that increasing the Ni/YSZ ratio increases the Ni coarsening rate. This is due to both increased pore volume and a decrease in the YSZ volume fraction, such that there is more free volume and a less obtrusive YSZ network, both of which allow greater Ni coarsening. The results are shown to be in good agreement with a power-law coarsening model. In conclusion, the finding is critical for informing the design of SOFC electrode microstructures that limit coarsening and performance degradation.

36 MATERIALS SCIENCE↗