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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Electrical resistance of the current collector controls lithium morphology

Abstract The electrodeposition of low surface area lithium is critical to successful adoption of lithium metal batteries. Here, we discover the dependence of lithium metal morphology on electrical resistance of substrates, enabling us to design an alternative strategy for controlling lithium morphology and improving electrochemical performance. By modifying the current collector with atomic layer deposited conductive (ZnO, SnO 2 ) and resistive (Al 2 O 3 ) nanofilms, we show that conductive films promote the formation of high surface area lithium deposits, whereas highly resistive films promote the formation of lithium clusters of low surface area. We reveal an electrodeposition mechanism in which radial diffusion of electroactive species is promoted on resistive substrates, resulting in lateral growth of large (150 µm in diameter) planar lithium deposits. Using resistive substrates, similar lithium morphologies are formed in three distinct classes of electrolytes, resulting in up to ten-fold improvement in battery performance. Ultimately, we report anode-free pouch cells using the Al 2 O 3 -modified copper that maintain 60 % of their initial discharge capacity after 100 cycles, displaying the benefits of resistive substrates for controlling lithium electrodeposition.

25 ENERGY STORAGE↗
DOE OSTI2016

A constraint on the formation timescale of the young open cluster NGC 2264: lithium abundance of pre-main sequence stars

The timescale of cluster formation is an essential parameter in order to understand the formation process of star clusters. Pre-main sequence (PMS) stars in nearby young open clusters reveal a large spread in brightness. If the spread were considered to be a result of a real spread in age, the corresponding cluster formation timescale would be about 5–20 Myr. Hence it could be interpreted that star formation in an open cluster is prolonged for up to a few tens of Myr. However, difficulties in reddening correction, observational errors, and systematic uncertainties introduced by imperfect evolutionary models for PMS stars can result in an artificial age spread. Alternatively, we can utilize Li abundance as a relative age indicator of PMS star to determine the cluster formation timescale. The optical spectra of 134 PMS stars in NGC 2264 have been obtained with MMT/Hectochelle. The equivalent widths have been measured for 86 PMS stars with a detectable Li line (3500<T{sub eff}[K]⩽6500). Li abundance under the condition of local thermodynamic equilibrium (LTE) was derived using the conventional curve of growth method. After correction for non-LTE effects, we find that the initial Li abundance of NGC 2264 is A(Li)=3.2±0.2. From the distribution of the Li abundances, the underlying age spread of the visible PMS stars is estimated to be about 3–4 Myr and this, together with the presence of embedded populations in NGC 2264, suggests that the cluster formed on a timescale shorter than 5 Myr.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2016

Lithium in Open Cluster Red Giants Hosting Substellar Companions

We have measured stellar parameters, [Fe/H], lithium abundances, rotation, and (12)C/13C in a small sample of red giants (RGs) in three open clusters that are each home to a RG star that hosts a substellar companion (SSC) (NGC 2423 3, NGC 4349 127, and BD+12 1917 in M67). Our goal is to explore whether the presence of SSCs influences the Li content. Both (12)C/13C and stellar rotation are measured as additional tracers of stellar mixing. One of the companion hosts, NGC 24233, is found to be Li-rich with A(Li)(sub NLTE) = 1.56 dex, and this abundance is significantly higher than the A(Li) of the two comparison stars in NGC 2423. All three SSC hosts have the highest A(Li) and (12)C/13C when compared to the control RGs in their respective clusters; however, except for NGC 24233, at least one control star has similarly high abundances within the uncertainties. Higher A(Li) could suggest that the formation or presence of planets plays a role in the degree of internal mixing on or before the RG branch. However, a multitude of factors affect A(Li) during the RG phase, and when the abundances of our sample are compared with the abundances of RGs in other open clusters available in the literature, we find that they all fall well within a much larger distribution of A(Li) and (12)C/13C. Thus, even the high Li in NGC 2423 3 cannot be concretely tied to the presence of the SSC.

stellar parameters↗
DOE OSTI2016

Lithium in open cluster red giants hosting substellar companions

We have measured stellar parameters, [Fe/H], lithium abundances, rotation, and {sup 12}C/{sup 13}C in a small sample of red giants (RGs) in three open clusters that are each home to a RG star that hosts a substellar companion (SSC) (NGC 2423 3, NGC 4349 127, and BD+12 1917 in M67). Our goal is to explore whether the presence of SSCs influences the Li content. Both {sup 12}C/{sup 13}C and stellar rotation are measured as additional tracers of stellar mixing. One of the companion hosts, NGC 2423 3, is found to be Li-rich with A(Li){sub NLTE} = 1.56 dex, and this abundance is significantly higher than the A(Li) of the two comparison stars in NGC 2423. All three SSC hosts have the highest A(Li) and {sup 12}C/{sup 13}C when compared to the control RGs in their respective clusters; however, except for NGC 2423 3, at least one control star has similarly high abundances within the uncertainties. Higher A(Li) could suggest that the formation or presence of planets plays a role in the degree of internal mixing on or before the RG branch. However, a multitude of factors affect A(Li) during the RG phase, and when the abundances of our sample are compared with the abundances of RGs in other open clusters available in the literature, we find that they all fall well within a much larger distribution of A(Li) and {sup 12}C/{sup 13}C. Thus, even the high Li in NGC 2423 3 cannot be concretely tied to the presence of the SSC.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Investigation of the cluster formation in lithium niobate crystals by computer modeling method

The processes occurring upon the formation of energetically equilibrium oxygen-octahedral clusters in the ferroelectric phase of a stoichiometric lithium niobate (LiNbO{sub 3}) crystal have been investigated by the computer modeling method within the semiclassical atomistic model. An energetically favorable cluster size (at which a structure similar to that of a congruent crystal is organized) is shown to exist. A stoichiometric cluster cannot exist because of the electroneutrality loss. The most energetically favorable cluster is that with a Li/Nb ratio of about 0.945, a value close to the lithium-to-niobium ratio for a congruent crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

On the lithium dip in the metal poor open cluster NGC 2243

Lithium is a key element for studying the mixing mechanisms operating in stellar interiors. It can also be used to probe the chemical evolution of the Galaxy and the Big Bang nucleosynthesis. Measuring the abundance of Lithium in stars belonging to Open Clusters (hereafter OC) allows a detailed comparison with stellar evolutionary models. NGC 2243 is particularly interesting thanks to its relative low metallicity ([Fe/H]=−0.54 ± 0.10 dex). We performed a detailed analysis of high-resolution spectra obtained with the multi-object facility FLAMES at the VLT 8.2m telescope. Lithium abundance has been measured in 27 stars. We found a Li dip center of 1.06 M{sub ⊙}, which is significantly smaller than that observed in solar metallicity and metal-rich clusters. This finding confirms and strengthens the conclusion that the mass of the stars in the Li dip strongly depends on stellar metallicity. The mean Li abundance of the cluster is log n(Li) = 2.70 dex, which is substantially higher than that observed in 47 Tue. We derived an iron abundance of [Fe/H]=−0.54±0.10 dex for NGC 2243, in agreement (within the errors) with previous findings.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Effect of Mg and Ni impurities on tritium diffusion in lithium ceramics through cluster dynamics simulations

This study investigates the impact of Mg and Ni doping on tritium diffusion in LiAlO 2 and LiAl 5 O 8 ceramics, that are used in tritium-producing burnable absorber rods (TPBARs). Utilizing Centipede simulations across a broad temperature range (500 K to 1250 K), we explore the interplay between defect dynamics, cluster formation, and tritium mobility. In LiAlO 2 , Mg doping significantly enhances tritium diffusivity by increasing tritium interstitial concentrations and diffusion coefficients of key species, thereby doubling the overall tritium diffusivity. Ni doping, while shifting the dominant defect to Li vacancies, maintains high tritium mobility due to the low binding energy of Li vacancy-tritium complexes, which ensures effective tritium migration. In LiAl 5 O 8 , Mg and Ni doping results in a slight reduction in the diffusion coefficients of key species, yet the dramatic increase in tritium interstitial concentrations compensates, leading to a net small increase in tritium diffusivity. In conclusion, the findings highlight the critical role of defects in tritium transport and the effect of Mg and Ni defects on the performance of these ceramics in demanding nuclear environments.

Cluster dynamics↗
DOE OSTI2016

LITHIUM-RICH GIANTS IN GLOBULAR CLUSTERS

Although red giants deplete lithium on their surfaces, some giants are Li-rich. Intermediate-mass asymptotic giant branch (AGB) stars can generate Li through the Cameron–Fowler conveyor, but the existence of Li-rich, low-mass red giant branch (RGB) stars is puzzling. Globular clusters are the best sites to examine this phenomenon because it is straightforward to determine membership in the cluster and to identify the evolutionary state of each star. In 72 hours of Keck/DEIMOS exposures in 25 clusters, we found four Li-rich RGB and two Li-rich AGB stars. There were 1696 RGB and 125 AGB stars with measurements or upper limits consistent with normal abundances of Li. Hence, the frequency of Li-richness in globular clusters is (0.2 ± 0.1)% for the RGB, (1.6 ± 1.1)% for the AGB, and (0.3 ± 0.1)% for all giants. Because the Li-rich RGB stars are on the lower RGB, Li self-generation mechanisms proposed to occur at the luminosity function bump or He core flash cannot explain these four lower RGB stars. We propose the following origin for Li enrichment: (1) All luminous giants experience a brief phase of Li enrichment at the He core flash. (2) All post-RGB stars with binary companions on the lower RGB will engage in mass transfer. This scenario predicts that 0.1% of lower RGB stars will appear Li-rich due to mass transfer from a recently Li-enhanced companion. This frequency is at the lower end of our confidence interval.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Rapidly convergent cluster expansion and application to lithium ion battery materials

The convergence of a cluster expansion for lithium transition-metal (TM) oxides is improved by explicit treatment of TM magnetic moments. The approach is applied to layered LiC o y N i 1 - y O 2 (NC). The ground state and low-lying excited state structures are identified, and the distribution of TM ions and magnetic moment in those structures is investigated to explain the origin of Ni-antisite ions and Jahn-Teller distortion. In this work, the developed model also reveals the mechanisms governing the atomic arrangement of NC, including in-plane Co-Co vs Co-Ni competition, magnetic frustration vs disproportionation competition, and cationic interactions spanning adjacent layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

WIYN Open Cluster Study. LXXV. Testing the Metallicity Dependence of Stellar Lithium Depletion Using Hyades-aged Clusters. I. Hyades and Praesepe

WIYN/Hydra spectroscopy (at R ∼ 15,000) of the moderately metal-rich Praesepe and Hyades open clusters was used to study their main-sequence (MS) iron ([Fe/H]) and lithium (A(Li)) abundances. Self-consistent [Fe/H] and Li analyses of these clusters of consistent age, which we re-evaluate, confirms that they have consistent [Fe/H] and provides a foundation to investigate the poorly understood G-dwarf and F-dwarf Li-depletions. Neither phenomenon agrees with standard stellar evolution theory, but possible explanations abound. We supplement our A(Li) with previously published results placed on a uniform abundance scale. This creates the largest self-consistently analyzed sample of A(Li) in both the Hyades (90) and Praesepe (110). For each star, high-precision UBVRI photometry was used to determine a 10-color-based T{sub eff} and then to test for photometric peculiarities indicated by a large σ{sub Teff} (>75 K). The stars that have large σ{sub Teff} were predominantly found to be binaries or stars with peculiar (apparent) A(Li). When considering only proper-motion members that have low σ{sub Teff} and are also photometrically consistent with the cluster MS fiducial, each cluster has a more tightly defined Li morphology than previously observed and the two clusters’ A(Li) are indistinguishable. This suggests that clusters of consistent age and metallicity may have consistent Li-depletion trends across a broad range of T{sub eff}; no additional major parameters are required, at least for these two clusters. We propose that the combined Hyades and Praesepe data offer more rigorous constraints than does either cluster alone, and we discuss newly revealed features of the combined Li–T{sub eff} trend.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Smart darting diffusion Monte Carlo: Applications to lithium ion-Stockmayer clusters

In a recent investigation [K. Roberts et al., J. Chem. Phys. 136, 074104 (2012)], we have shown that, for a sufficiently complex potential, the Diffusion Monte Carlo (DMC) random walk can become quasiergodic, and we have introduced smart darting-like moves to improve the sampling. In this article, we systematically characterize the bias that smart darting moves introduce in the estimate of the ground state energy of a bosonic system. We then test a simple approach to eliminate completely such bias from the results. The approach is applied for the determination of the ground state of lithium ion-n–dipoles clusters in the n = 8–20 range. For these, the smart darting diffusion Monte Carlo simulations find the same ground state energy and mixed-distribution as the traditional approach for n < 14. In larger systems we find that while the ground state energies agree quantitatively with or without smart darting moves, the mixed-distributions can be significantly different. Some evidence is offered to conclude that introducing smart darting-like moves in traditional DMC simulations may produce a more reliable ground state mixed-distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1997

Lithium Abundances in the Young Open Cluster IC 2602

We have obtained high-resolution spectra for 28 candidate late-type stars in the 30 Myr old cluster IC 2602. NLTE Li abundances have been derived from measured equivalent widths. The log n(Li) - T(sub eff) and log n(Li) - mass distributions for our sample stars have been compared with those of the Pleiades and alpha Persei. Our data show that F stars in the three clusters have the same lithium content, which corresponds to the initial content for Pop. I stars. G and early-K IC 2602 stars are, on average, somewhat more Li-rich than their counterparts in the two slightly older clusters. Finally, the latest-type IC 2602 stars are heavily Li depleted, with their Li content being as low as the lowest measured among the Pleiades. As in the Pleiades and alpha Per, a star-to-star scatter in lithium is observed among 30 Myr old late-K/early-K dwarfs in IC 2602, indicating that this spread develops in the pre-main sequence phases.

Randich, S.↗
DOE OSTI2014

Lithium abundances in globular cluster giants: NGC 6218 (M12) and NGC 5904 (M5)

Convergent lines of evidence suggest that globular clusters host multiple stellar populations. It appears that they experience at least two episodes of star formation whereby a fraction of first-generation stars contribute astrated ejecta to form the second generation(s). To identify the polluting progenitors, we require distinguishing chemical signatures such as that provided by lithium. Theoretical models predict that lithium can be synthesized in AGB stars, whereas no net Li production is expected from other candidates. It has been shown that in order to reproduce the abundance pattern found in M4, Li production must occur within the polluters, favoring the AGB scenario. Here, we present Li and Al abundances for a large sample of RGB stars in M12 and M5. These clusters have a very similar metallicity, while demonstrating differences in several cluster properties. Our results indicate that the first-generation and second-generation stars share the same Li content in M12; we recover an abundance pattern similar to that observed in M4. In M5, we find a higher degree of complexity, and a simple dilution model fails in reproducing the majority of the stellar population. In both clusters, we require Li production across the different stellar generations, but production seems to have occurred to different extents. We suggest that such a difference might be related to the cluster mass with the Li production being more efficient in less-massive clusters. This is the first time a statistically significant correlation between the Li spread within a GC and its luminosity has been demonstrated. Finally, although Li-producing polluters are required to account for the observed pattern, other mechanisms, such as MS depletion, might have played a role in contributing to the Li internal variation, though at a relatively low level.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Analysis of Molecular Clusters in Simulations of Lithium-Ion Battery Electrolytes

Graph theoretic tools were used to identify and classify clusters of ions and solvent molecules in molecular dynamics simulations of lithium-ion battery electrolytes. Electrolytes composed of various concentrations of LiPF6 dissolved in ethylene carbonate (EC), dimethylene carbonate (DMC), or a 1:1 EC/DMC mixture were simulated at multiple temperatures using classical molecular dynamics. Contrary to Nernst–Einstein theory but consistent with experiment, pure DMC systems had the greatest diffusivity but the lowest conductivity. This disagreement with Nernst–Einstein theory is explained by the observed clustering behavior, which found that systems with pure EC as a solvent formed ion clusters with nonzero charge, whereas systems with pure DMC as a solvent formed primarily neutral clusters.

25 ENERGY STORAGE↗
DOE OSTI2016

First-principles calculated decomposition pathways for LiBH 4 nanoclusters

Here, we analyze thermodynamic stability and decomposition pathways of LiBH 4 nanoclusters using grand-canonical free-energy minimization based on total energies and vibrational frequencies obtained from density-functional theory (DFT) calculations. We consider (LiBH 4 ) n nanoclusters with n = 2 to 12 as reactants, while the possible products include (Li) n , (B) n , (LiB) n , (LiH) n , and Li 2 B n H n ; off-stoichiometric LinBnHm (m ≤ 4n) clusters were considered for n = 2, 3, and 6. Cluster ground-state configurations have been predicted using prototype electrostatic ground-state (PEGS) and genetic algorithm (GA) based structural optimizations. Free-energy calculations show hydrogen release pathways markedly differ from those in bulk LiBH 4 . While experiments have found that the bulk material decomposes into LiH and B, with Li 2 B 12 H 12 as a kinetically inhibited intermediate phase, (LiBH 4 ) n nanoclusters with n ≤ 12 are predicted to decompose into mixed Li n B n clusters via a series of intermediate clusters of Li n B n H m (m ≤ 4n). The calculated pressure-composition isotherms and temperature-pressure isobars exhibit sloping plateaus due to finite size effects on reaction thermodynamics. Generally, decomposition temperatures of free-standing clusters are found to increase with decreasing cluster size due to thermodynamic destabilization of reaction products.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Heat Transfer Fluids as Co‐Diluents in Localized High‐Concentration Electrolytes for High‐Rate Lithium Metal Batteries With Enhanced Safety

Localized high-concentration electrolytes (LHCEs) have been identified as promising electrolyte formulations for lithium metal batteries, due to their effective interphase formation and promotion of compact Li deposition, yet their practical implementation is often limited by reduced ion transport kinetics. In this study, two industrially established fluorinated ethers are identified for the first time in battery research as effective co-diluents as they combine a broad electrochemical stability window with a low viscosity and intrinsic non-flammability. Incorporating these components, commonly used as heat transfer fluids, yields safer, less flammable electrolyte formulations with enhanced ion mobilities. In particular, the ternary co-diluent formulation shows improved ion mobility by reducing the electrolyte's viscosity while limiting excessive ion clustering. Based on the improved electrolyte transport kinetics, lower overvoltages and higher Coulombic efficiencies at current densities ≥ 1 mA cm −2 are achieved with the ternary co-diluent blend, resulting in markedly extended cycle life in an application-oriented zero-excess pouch cell compared with the baseline system. Complementary electrochemical and ex situ analysis of harvested electrodes at moderate current densities reveals no discernible differences in interphase morphology and composition, suggesting enhanced ion mobility as the primary cause of the improved high-rate performance.

electrolyte diluent↗
DOE OSTI2020

WIYN Open Cluster Study. LXXXI. Caught in the Act? The Peculiar Red Giant NGC 2243-W2135

High-dispersion spectra for giants through turnoff stars in the Li 6708 Å region have been obtained and analyzed in the old, metal-deficient open cluster, NGC 2243. When combined with high-dispersion data from other surveys, the cluster is found to contain a uniquely peculiar star at the luminosity level of the red clump. The giant is the reddest star at its luminosity, exhibits variability at a minimum 0.1 mag level on a timescale of days, is a single-lined, radial-velocity variable, and has vsin i between 35 and 40 km s{sup −1}. In sharp contrast with the majority of the red giant cluster members, the star has a detectable Li abundance, potentially as high or higher than other giants observed to date while at or just below the boundary normally adopted for Li-rich giants. The observed anomalies may be indicators of the underlying process by which the giant has achieved its unusual Li abundance, with a recent mass transfer episode being the most probable within the currently limited constraints.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Anode‐Free Lithium–Sulfur Cells Enabled by Rationally Tuning Lithium Polysulfide Molecules

Abstract The two major barriers of practical lithium–sulfur batteries are the poor reversibility of lithium‐metal anode and sluggish kinetics of sulfur cathode. Here, we report a simple yet cogent, molecular tailoring approach for lithium polysulfides, enabling a synergistic enhancement of anode reversibility and cathode kinetics. We show that SnI 4 coordinates with lithium polysulfides to form soluble complexes, resulting in a Li 2 SnS 3 ‐rich anode interphase layer. As Li 2 SnS 3 is stable against parasitic reactions and has a lower ionic resistance over cycling, the Li plating/stripping efficiency is greatly improved. In addition, the formation of soluble complexes between SnI 4 and lithium polysulfides play a non‐negligible role in suppressing the clustering behavior of lithium polysulfide molecules, resulting in a significant enhancement in sulfur conversion kinetics under lean electrolyte conditions. The synergistic improvement is validated in anode‐free, lean‐electrolyte pouch cells with a Li 2 S cathode that displays capacity retention of 78 % after 100 cycles.

Ren, Yuxun↗