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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Understanding fundamental effects of Cu impurity in different forms for recovered LiNi 0.6 Co 0.2 Mn 0.2 O 2 cathode materials

When identifying and developing lithium ion battery recycling technologies, understanding the role of impurities is always a concern as they may have an impact on electrochemical performance, material stability, or lifetime for recovered active materials. In this work we show that Cu impurity in different forms could play very different roles on the recovered LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622). Cu metal impurity could easily short the cell, while Cu ion impurity could play a positive role due to partially substitution of the Ni 2+ sites to lower the cation mixing degree. In specific, NCM622 material with certain amount (0.34 at%) of Cu ion impurity delivers high initial specific charge/discharge capacity of 211.8 and 186.0 mAh g -1 at 0.05 C, which are 12.2 and 14.1 mAh g -1 higher than those of virgin NCM622 cathode. Moreover, a superior retention capacity of 171.3 mAh g -1 after 90 cycles at 0.33 C, and striking rate capability are achieved in this NCM622 cathode sample. These results clearly indicate that Cu metal impurity should be avoided and the ionic Cu impurity should be controlled with optimal concentration during recycling process for spent LIBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Applying Improved Optical Recognition with Machine Learning on Sorting Cu Impurities in Steel Scrap

Annually, 20–55 million tons of electronic waste (e-waste) is produced worldwide (5% of all municipal solid waste). Although e-waste embodies only 2% of America’s municipal waste, it accounts for a significantly larger proportion of the heavy metals and flame retardants present in the waste stream. Currently, less than 20% of all e-waste is recycled in the United States because the heterogeneity of the feedstock limits the opportunity for reuse in high value products and processing of the waste itself is often too costly to justify handling. To address this concern, the aims of this study are: 1) to identify the major plastic and metal compositions within electronic shredder residue (ESR), 2) to formulate solvents and processing conditions to separate 90% of the plastics targeted from consumer shred ESR, and 3) to develop a process design model to estimate the cost and energy efficiency of the proposed solvent-based processing. In this study, a pre-sorted heterogeneous ESR feedstock (one where aluminum, magnetic components, and hazardous battery materials removed by an e-waste recycling facility) was used, with the major compositions of the ESR characterized. It was found that 25 wt.% of the feedstock was composed of plastics, 6 wt.% rubber, 27 wt.% printed circuit boards, 23% wire, and the remainder metals and capacitors. Within the plastic portion, polystyrene (PS, 40 wt.%), acrylonitrile butadiene styrene (ABS, 25 wt.%), and styrene-acrylonitrile (SAN, 9wt.%) were identified to compose the majority of the screened plastics using Fourier transform infrared spectroscopy (FTIR). Next, selective solvents were screened using Hansen Solubility Parameter Theory (HSP) for dissolving PS and ABS. The pre-screening results show that methylene chloride (dichloromethane, DCM) and tetrahydrofuran (THF) are capable of dissolving the most PS and ABS, while methanol (MeOH) and ethylene glycol (EG) are capable of precipitating the most PS and ABS. These solvents were subsequently used to recover polymers and remove. flame retardants within the ESR feedstock. By optimizing the dissolution time and the solvents used, the highest polymer dissolution yield (99 wt.%%) was achieved using DCM for 48 hr. Both pre-screened anti-solvents (MeOH and EG) showed the highest polymer precipitation yield (71 wt.%). In terms of flame retardant removal rate, EG was found to have a high phosphorus-containing flame retardant removal rate (up to 98%). Characterization shows that the proposed solvent-based processing can preserve a high molecular weight fraction of the polymers and effectively remove flame retardants. Cost analysis indicates that the amount of the solvent/anti-solvent recovered after the reaction would play a critical role in reducing the operating costs. The energy analysis shows that the proposed solvent-based processes can save up to 60% of the embodied energy used to manufacture plastics used in electronics (PS and ABS were used for calculations). The results from this project prove the potential of solvent-based processing to produce secondary materials (plastics and metals) from e-waste for cross-industry reuse.

36 MATERIALS SCIENCE↗
DOE OSTI2026

The Influence of Residual Copper Catalyst on the Polymer-to-Ceramic Conversion of a Click-Derived Polycarbosilane

Preceramic polymers (PCPs) are a key class of materials for the preparation of advanced ceramic components. Following conventional polymer processing and subsequent pyrolysis, polymer-derived ceramic (PDC) fibers, monoliths, and composites offer novel engineering opportunities for aerospace applications. Despite the rapidly emerging commercial applications of PDCs, many basic scientific questions remain regarding the structural transformation of the polymer to the final ceramic and how processing variables affect PDC materials properties. PCPs prepared using a mild and scalable copper (Cu) catalyzed azide/alkyne “click” reaction have been demonstrated as a unique class of material that can bind with transition metals, ultimately producing ultrahigh temperature ceramics (UHTCs) upon pyrolysis. Unexpectedly, it was found that the removal of residual Cu catalyst from a model click-derived polycarbosilane PCP significantly reduced the ceramic yield during pyrolysis. Herein, we report the influence of Cu impurities on polycarbosilane-derived SiC ceramics and present a mechanistic understanding of the unintended role of Cu in the polymer-to-ceramic conversion process. Synchrotron-based scattering and spectroscopy methods were implemented to track the evolution of different atomic species and local structures as well as the influence of Cu toward atomic-scale structures in the final ceramics. It was determined that Cu impurities catalyze the formation of silicon carbide through the formation of an intermediate molten copper/copper silicide, ultimately increasing the ceramic yield. Overall, this contribution highlights the need to carefully assess the interplay between the chemistries needed for PCP synthesis and their potential influence on final PDCs following processing.

Ponder, Jr., James F. [Air Force Research Laborato↗
DOE OSTI2025

First principles investigation of dopants and defect complexes in CdSe$_x$Te$_{1-x}$

Se alloying is a common approach to improve the performance of CdTe solar cells by tuning the bandgap, defect levels, and carrier density. A fundamental understanding of these improvements, specifically the effect of Se alloying on the behavior of defects and dopants in CdTe, remains unclear. Here, in this work, we present a density functional theory (DFT) study of point defect energetics in CdTe and CdSe x Te 1-x with x = 0.25, leading to a comparison of how native defects, dopants (As and Cu), impurities (Cl and O), and related defect complexes behave in CdTe vs CdSe x Te 1-x . Our calculations, performed by combining semi-local and nonlocal hybrid functionals, show a general lowering of the formation energies of native defects as well as substitutional defects formed by As and Cl upon Se addition. For successful p-type doping with As, destabilizing Cl-based defects in the CdSeTe lattice would be essential. We find evidence for some low-energy defect complexes of As, Cl, and O in CdSe 0.25 Te 0.75 . The computed defect formation energies further enable estimates of temperature-dependent defect concentrations and self-consistent Fermi levels. A comparison of defect energetics with the energies of impurity phases reveals that As, Cu, Cl, and O overwhelmingly prefer being segregated to unwanted As 2 O 5 , AsCl 3 , Cd 2 AsCl 2 , and CuO x phases rather than remain at defect sites, but such segregation is less likely to happen in CdSe 0.25 Te 0.75 than in CdTe. Overall, our work presents a list of likely defects and complexes in CdTe and Se-incorporated CdTe, paving the way to explain and mitigate limited dopant activation in experimental observations.

CdTe↗
DOE OSTI2023

Purification of Lithium-Ion Battery Black Mass through Tailored Alkaline Corrosion

Obtaining high-purity material outputs is crucial to the viability of novel process aimed at direct recycling of lithium-ion batteries. Metallic impurities in recycled cathodes have been shown to inhibit performance, thereby threatening mainstream acceptance of recycled battery products. Thus, shredded black mass (BM) must be purified to remove metallic contaminants, and specifically Al and Cu originating from the electrode current collectors. We herein explore a process to ionize solid copper and aluminum to ionic form based on tailored alkaline chemistry, without incurring damage to the target cathode material (Li(NixMnyCo1-x-y)O2; NMC). Al and Cu corrosion may be enhanced through the addition of chloride salt, elevated temperatures, and the use of ultrasonication - all of which disrupt the formation of passivating films on the metallic surface, and thereby increase corrosion rate. We demonstrate optimized parameters for Al and Cu corrosion both from a kinetic and overall process cost perspective. Further, we analyze the impact of these conditions on the structural (XRD, SEM), chemical (EDS, ICP), and electrochemical (impedance, cycling, dQ/dV) properties of NMC, and suggest that the present purification method does not significantly disrupt NMC performance. Finally, we present preliminary results from a promising bench-scale demonstration of this purification process applied to a simulated black mass.

ADVANCED PROPULSION SYSTEMS,ENERGY STORAGE↗
DOE OSTI2023

Photoluminescence of CdTe and CdZnTe compounds doped with 2% selenium

The addition of 2 % of selenium in CdTe and CdZnTe (CZT) exhibited an additional acceptor-bound exciton in photoluminescence (PL). From the PL and inductively coupled plasma mass spectrometer (ICP/MS) analyses, the additional acceptor-bound exciton emission is associated with a Cu impurity in the relatively low-purity (5N) precursor CdSe starting material. Additionally, thermal quenching of the acceptor/donor bound exciton emissions do not require a shift to any higher excited states or to the free exciton state. ICP/MS analysis also showed a higher concentration of Sn in CdZnTeSe (CZTS) compared to CdTe and CZT which is known to form a deep level trap at around E C – 0.83 eV. The trapping and de-trapping times indicate that the Sn-related deep trap acts as an electron trapping center. The relatively low electron mobility-lifetime product of CZTS might be correlated with the concentration of Sn in the impure CdSe material. Pulse height spectra using an Eu-152 gamma-ray source was taken for a 2-mm-thick planar CZTS detector. The spectra clearly showed all the expected gamma peaks with energy lower than 344.3 keV.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Absorption of transverse spin current in ferromagnetic NiCu: Dominance of bulk dephasing over spin-flip scattering

In ferromagnetic metals, transverse spin currents are thought to be absorbed via dephasing—i.e., destructive interference of spins precessing about the strong exchange field. Yet, due to the ultrashort coherence length of ≈1 nm in typical ferromagnetic thin films, it is difficult to distinguish dephasing in the bulk from spin-flip scattering at the interface. Here, to assess which mechanism dominates, we examine transverse spin-current absorption in ferromagnetic NiCu alloy films with reduced exchange fields. We observe that the coherence length increases with decreasing Curie temperature, as weaker dephasing in the film bulk slows down spin absorption. Moreover, nonmagnetic Cu impurities do not diminish the efficiency of spin-transfer torque from the absorbed spin current. Our findings affirm that the transverse spin current is predominantly absorbed by dephasing inside the nanometer-thick ferromagnetic metals, even with high impurity contents.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1986

Deep levels in as-grown and Si-implanted In(0.2)Ga(0.8)As-GaAs strained-layer superlattice optical guiding structures

Trap levels in about 2-micron In(0.2)Ga(0.8)As(94 A)/GaAs(25 A) strained-layer superlattices, suitable for optical waveguides, have been identified and characterized by deep-level transient spectroscopy and optical deep-level transient spectroscopy measurements. Several dominant electron and hole traps with concentrations of approximately 10 to the 14th/cu cm, and thermal ionization energies Delta-E(T) varying from 0.20 to 0.75 eV have been detected. Except for a 0.20-eV electron trap, which might be present in the In(0.2)Ga(0.8)As well regions, all the other traps have characteristics similar to those identified in molecular-beam epitaxial GaAs. Of these, a 0.42-eV hole trap is believed to originate from Cu impurities, and the others are probably related to native defects. Upon Si implantation and halogen lamp annealing, new deep centers are created. These are electron traps with Delta-E(T) = 0.81 eV and hole traps with Delta-E(T) = 0.46 eV. Traps occurring at room temperature may present limitations for optical devices.

Dhar, S.↗
NASA NTRS1991

Compatibilities of YBa2Cu3O(9-delta) type phase in quintenary systems Y-Ba-Cu-O-X (impurity)

Isothermal phase diagrams at various oxygen pressures were studied by powder diffraction and chemical analytical methods. The components, Y, Ba, Cu, and O (specifically O2, O2-, and O2 sup 2-) are treated, together with C (specifically CO2 and CO2 sup 2-), alkaline metals, Mg, alkaline earths, Sc, 3-d and 4-f elements. Effects of the substitutions at the structural sites of YBa2Cu3O(9-delta) on T sub c are discussed with respect to changes in crystallochemical characteristics of the substituted phase and to the nature of the substituents.

Karen, P.↗
NASA NTRS1990

Phase compatibilities of YBa2Cu3O(9-delta) type structure in quintenary systems Y-Ba-Cu-O-X (impurity)

Electrical transport properties of the oxidic high T(sub c) superconductors are significantly affected by the presence of minor amounts of various elements adventing as impurities, e.g., from the chemical environment during manufacturing. YBa2Cu3O(9-delta) is prone to an extinction of the superconductivity on (partial) substitution of all four elemental components. E.g., Pr (for Y), La (for Ba), Zn (for Cu) or peroxygroup (for O) substituents will alter some of the superconductivity preconditions, like mixed valence state in Cu3O7/O(9-delta) network or structural distortion of the network. Although various pseudoternary chemical equilibrium phase diagrams of the Y(O)-Ba(O)-Cu(O) system now are available, no consensus is generally shown, however, this is partly due to lack of compatible definitions of the equilibrium conditions. Less information is available about the phase compatibilities in the appropriate quaternary phase diagram (including oxygen) and virtually no information exists about any pentenary phase diagrams (including one impurity). Unfortunately, complexity of such systems, stemming both from number of quaternary or pentenary compounds and from visualizing the five-component phase system, limits this presentation to more or less close surroundings of the YBa2Cu3O(9-delta) type phase in appropriate pseudoquaternary or pseudopseudoternary diagrams, involving Y-Ba-Cu and O, O-CO2, alkaline metals, Mg and alkaline earths, and Sc and most of the 3-d and 4-f elements. The systems were investigated by means of x ray diffraction, neutron diffraction and chemical analytical methods on samples prepared by sol-gel technique from citrates. The superconductivity was characterized by measuring the diamagnetic susceptibility by SQUID.

Karen, P.↗
DOE OSTI2023

Removal of impurity Metals as Phosphates from Lithium-ion Battery leachates

Recovery of critical materials from end-of life (EOL) lithium-ion batteries (LIB) is gaining interest as demands for materials grows. Hydrometallurgical processes start with an intermediate product known as black mass which contains critical materials of interest (Co, Ni, Li, and graphite) as well as impurities such as Cu, Al, and Fe. These impurities are deleterious to downstream separation processes, as well as impact functionality of the final products. Here, these impurities effectively compete with most solvent extraction (SX) and metal recovery processes to diminish the overall yields of the desired materials. In this work, a process flowsheet is presented where a previously reported electrochemical leaching (ECL) process is followed by selective precipitation using diammonium hydrogen phosphate (DAP) to remove Cu, Al, and Fe from LIB leachate solutions. The electrochemical leach process removes Cu and produces a pH-adjusted leachate, ca. pH 2, without requiring an extra Cu extraction step. The addition of the precipitant DAP to leachate by slightly adjusting the pH to 3–4 at 45 °C, precipitates 95–99% of Al and Fe as their phosphates and the leachate retains >95% of Co, Ni and Li. After the filtration of phosphate impurities, the solution is ready for further processing, such as SX. As an unexpected result from the leachate processing, 20–30% of the Ni and Co co-crystalize as the double salt after cooling to room temperature, which could provide a shorter route to their recovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1985

Native hole trap in bulk GaAs and its association with the double-charge state of the arsenic antisite defect

A dominant hole trap has been identified in p-type bulk GaAs employing deep level transient and photocapacitance spectroscopies. The trap is present at a concentration up to about 4 x 10 to the 16th per cu cm, and it has two charge states with energies 0.54 + or - 0.02 and 0.77 + or - 0.02 eV above the top of the valence band (at 77 K). From the upper level the trap can be photoexcited to a persistent metastable state just as the dominant midgap level, EL2. Impurity analysis and the photoionization characteristics rule out association of the trap with impurities Fe, Cu, or Mn. Taking into consideration theoretical results, it appears most likely that the two charge states of the trap are the single and double donor levels of the arsenic antisite As(Ga) defect.

Lagowski, J.↗
DOE OSTI2024

Structure and lattice excitations of the copper substituted lead oxyapatite Pb 9.06⁢(7)⁢ Cu 0.94⁢(6)⁢ (PO 3.92⁢(4) ) 6 ⁢O 0.96⁢(3)

The copper substituted lead oxyapatite, Pb 10-x⁢ Cu x (PO 3.92⁢(4) ) 6 ⁢O 0.96⁢(3) [x = 0.94(6)] was studied using neutron and x-ray diffraction and neutron spectroscopy techniques. The crystal structure of the main phase of our sample, which has come to be colloquially known as LK-99, is verified to possess a hexagonal structure with space group P6 3 /m, alongside the presence of impurity phases Cu and Cu 2 ⁢S. We determine the primary substitution location of the Cu as the Pb1 (6⁢ℎ) site, with a small substitution at the Pb2 (4⁢f) site. Consequently, no clear Cu-doping-induced structural distortion was observed in the investigated temperature region between 10 K and 300 K. Specially, we did not observe a reduction of coordinate number at the Pb2 site or a clear tilting of PO 4 tetrahedron. Magnetic characterization reveals a diamagnetic signal in the specimen, accompanied by a very weak ferromagnetic component at 2 K. No long-range magnetic order down to 10 K was detected by the neutron diffraction. Inelastic neutron scattering measurements did not show magnetic excitations for energies up to 350 meV. There is no sign of a superconducting resonance in the excitation spectrum of this material. The measured phonon density of states compares well with density functional theory calculations performed for the main LK-99 phase and its impurity phases. Our study may shed some insight into the role of the favored substitution site of copper in the absence of structural distortion and superconductivity in LK-99.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Measurements and mechanisms of localized aqueous corrosion in aluminum-lithium alloys

Like most heat treatable aluminum alloys, localized corrosion and stress corrosion of Al-Li-Cu alloys is strongly dependent on the nature and distribution of second phase particles. To develop a mechanistic understanding of the role of localized corrosion in the stress corrosion process, bulk samples of T(sub 1) (Al2CuLi) and a range of Al-Cu-Fe impurity phases were prepared for electrochemical experiments. Potentiodynamic polarization and galvanic couple experiments were performed in standard 0.6 M NaCl and in simulated crevice solutions to assess corrosion behavior of these particles with respect to the alpha-Al matrix. A comparison of time to failure versus applied potential using a constant load, smooth bar SCC test technique in Cl(-), Cl(-)/CrO4(2-), and Cl(-)/CO3(2-) environments shows that rapid failures are to be expected when applied potentials are more positive than the breakaway potential (E sub br) of T(sub 1) (crack tip) but less than E(sub br) of alpha-Al (crack walls). It is shown that this criterion is not satisfied in aerated Cl(-) solutions. Accordingly, SCC resistance is good. This criterion is satisfied, however, in an alkaline isolated fissure exposed to a CO2 containing atmosphere. Rapid failure induced by these fissures was recently termed preexposure embrittlement. Anodic polarization shows that the corrosion behavior of T(sub 1) is relatively unaffected in alkaline CO3(2-) environments but the alpha-Al phase is rapidly passivated. X ray diffraction of crevice walls from artificial crevices suggests that passivation of alpha-Al occurs as hydrotalcite-type compound (LiAl2(OH)6)2(+) - CO3(2-) - nH2O.

Buchheit, Rudolph G., Jr.↗
NASA NTRS1993

Growth of ZnTe by Physical Vapor Transport and Traveling Heater Method

ZnTe crystals were grown by horizontal physical vapor transport (PVT) and a Te-solution vertical traveling heater method (THM). The grown crystals were examined by X-ray Laue diffraction technique and Hall measurements to determine the growth orientation and the electrical properties of the crystals. They were also characterized by low temperature infrared (IR) absorption measurements. Several sets of distinct peaks were observed in the IR absorption spectra for the THM samples and were identified as resulting from CU(2+) impurities. Similar measurements on vapor grown ZnTe showed featureless absorption spectra. Chemical analyses were carried out to measure the impurity content in various ZnTe samples and synchrotron radiation topography was used to Study crystalline microstructure of the (111) ZnTe single crystals grown by PVT.

Su, Ching-Hua↗