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DOE OSTI2018

Ar + H{sub 2} Plasma Interacting with Lithium-Filled Capillary Porous Structure

Ar + H{sub 2} plasma interacting with liquid lithium was carried out on a one-cathode linear plasma device (SCU-PSI). The lithium sample was covered with capillary porous structure (CPS). It is found that the electron temperature of applied plasma ranged from ~0–1 eV and electron density ranged from 0.1 × 10{sup 20} to 1 × 10{sup 20} m{sup −3}. The experimental results indicate that a reduction in the electron temperature and the lithium evaporation is found as the percentage of H{sub 2} increases When the ratio of argon and hydrogen keeps constant, the electron temperature and lithium evaporation increase with applied input power, respectively. The retention of hydrogen atoms in lithium surface results in reducing the lithium evaporation. The XRD analysis result shows that during plasma radiation no LiH is formed.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2012

Material and Energy Flows in the Materials Production, Assembly, and End-of-Life Stages of the Automotive Lithium-Ion Battery Life Cycle

This document contains material and energy flows for lithium-ion batteries with an active cathode material of lithium manganese oxide (LiMn 2 O 4 ). These data are incorporated into Argonne National Laboratory's Greenhouse gases, Regulated Emissions, and Energy use in Transportation (GREET) model, replacing previous data for lithium-ion batteries that are based on a nickel/cobalt/manganese (Ni/Co/Mn) cathode chemistry. To identify and determine the mass of lithium-ion battery components, we modeled batteries with LiMn 2 O 4 as the cathode material using Argonne's Battery Performance and Cost (BatPaC) model for hybrid electric vehicles, plug-in hybrid electric vehicles, and electric vehicles. As input for GREET, we developed new or updated data for the cathode material and the following materials that are included in its supply chain: soda ash, lime, petroleum-derived ethanol, lithium brine, and lithium carbonate. Also as input to GREET, we calculated new emission factors for equipment (kilns, dryers, and calciners) that were not previously included in the model and developed new material and energy flows for the battery electrolyte, binder, and binder solvent. Finally, we revised the data included in GREET for graphite (the anode active material), battery electronics, and battery assembly. For the first time, we incorporated energy and material flows for battery recycling into GREET, considering four battery recycling processes: pyrometallurgical, hydrometallurgical, intermediate physical, and direct physical. Opportunities for future research include considering alternative battery chemistries and battery packaging. As battery assembly and recycling technologies develop, staying up to date with them will be critical to understanding the energy, materials, and emissions burdens associated with batteries.

25 ENERGY STORAGE↗

DOE OSTI2025

Advanced Brine Processing to Enable U.S. Lithium Independence (CRADA Report)

Current production of LiOH, which is needed to make Li-ion battery cathode active materials, utilizes a multistep process including solar evaporation, precipitation with Na 2 CO 3 and then conversion to LiOH using Ca(OH) 2 . This process requires a large amount of land area for solar evaporation, the right weather conditions, and chemicals for the conversion process that result in NaCl and CaCO 3 waste products. The production of Ca(OH) 2 is very energy intensive and evolves significant quantities of CO 2 . An alternative process flow utilizing direct lithium extraction techniques, followed by a chemical free conversion process can have benefits in reducing the needed land requirements and chemicals for traditional brine processing. There are many potential direct lithium extraction technologies that are currently being developed. The direct lithium extraction process from typical brine sources will produce a LiCl solution with some impurities including typically high concentrations of Na. This brine then needs to be converted to LiOH for use in battery cathode production. Ideally this conversion could occur without the use of additional chemicals. Electrochemistry can do this conversion either via electrolysis or bipolar membrane electrodialysis (BPED) to produce LiOH and HCl in solution. BPED utilized bipolar membranes to split water, which has a reduced potential as compared to splitting water at electrodes into hydrogen and oxygen gas. This reduced potential required results in a significant energy savings for BPED over electrolysis methods. This CRADA project aimed to develop such an integrated process using direct lithium extraction followed by BPED to produce a LiOH solution. That solution can then be crystallized into battery grade LiOH. In particular, Albemarle utilized a direct lithium extraction process to produce a concentrated LiCl solution that could be used for the BPED process. The BPED process was first tested using various LiCl solutions with impurity ions added at bench scale to understand the effects of impurities and determine processing parameters. Then testing was performed using the direct lithium extracted brine at the bench scale before scaling the process up. After the process was scaled up a long duration test was carried out to estimate the lifetime of the membranes, which is key to the economics of the BPED process.

25 ENERGY STORAGE↗

DOE OSTI2017

Dendrite-Suppressed Lithium Plating from a Liquid Electrolyte via Wetting of Li 3 N

Lithium metal is an ultimate anode material to provide the highest energy density for a given cathode by providing a higher capacity and cell voltage. However, lithium is not used as the anode in commercial lithium-ion batteries because electrochemical dendrite formation and growth during charge can induce a cell short circuit that ignites the flammable liquid electrolyte. Plating of lithium through a bed of Li 3 N particles is shown to transform dendrite growth into a 3D lithium network formed by wetting the particle surfaces; plating through a Li 3 N particle is without dendrite nucleation. The Li 3 N particles create a higher overpotential during Li deposition than that with dendrite growth in galvanostatic charge/discharge tests. The characteristic overpotential increase is correlated with the morphological changes and a more isotropic growth behavior. The Li 3 N-modified Li electrode shows a stable cycling performance at 0.5 and 1.0 mA cm -2 for more than 100 cycles. In this paper, the origin of the bonding responsible for wetting of the Li 3 N particles by lithium and for plating through a Li 3 N particle is discussed.

25 ENERGY STORAGE↗

DOE OSTI2017

Combined effects of lithium and borate ions on the hydration of calcium sulfoaluminate cement

This work investigates the combined influence of borate and lithium ions on the hydration of two calcium sulfoaluminate (CSA) cements containing 0 or 10 wt% gypsum. On the one hand, borates are known to retard CSA cement hydration due to the rapid precipitation of ulexite. On the other hand, lithium ions accelerate CSA cement hydration thanks to the fast precipitation of Li-containing aluminum hydroxide. When borates and lithium are present simultaneously, these two mechanisms are superimposed. With a gypsum-free cement, a third process is additionally observed: lithium promotes the initial precipitation of a borated AFm phase which is later converted into a borated AFt phase when hydration accelerates. Lithium salts can counteract the retardation by sodium borate. However, their influence is limited once a sufficient amount of Li-containing Al(OH){sub 3} seeds is formed. For the CSA cements under investigation, the threshold lithium concentration is close to 0.03 mmol/g of cement and similar with or without borate.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Conceptual design of a pre-loaded liquid lithium divertor target for NSTX-U

In this study, a conceptual design for a pre-filled liquid lithium divertor target for the National Spherical Torus Experiment Upgrade (NSTX-U) is presented. The design is aimed at facilitating experiments with high lithium flux from the plasma facing components (PFCs) in NSTX-U and investigating the potential of capillary based liquid lithium components. In the design, lithium is supplied from a reservoir in the PFC to the plasma facing surface via capillary action in a wicking structure. This working principle is also demonstrated experimentally. Next, a titanium zirconium molybdenum (TZM) prototype design is presented, required to withstand a steady state heat flux peaking at 10 MW m –2 for 5 s and edge localized modes depositing (130 kJ in 2 ms at 10 Hz). The main challenge is to sufficiently reduce the thermal stresses. This is achieved by dividing the surface into brushes and filling the slots in between with liquid lithium. The principle of using this liquid “interlayer” allows for thermal expansion and simultaneously heat conduction, and could be used to significantly reduce the demands to solids in future PFCs. Lithium flow to the surface is analyzed using a novel analytical model, ideally suited for design purposes. Thermal stresses in the PFC are analyzed using the finite element method. As a result, the requirements are met, and thus a prototype will be manufactured for physical testing.

42 ENGINEERING↗

DOE OSTI2019

The generation of sub-millimeter lithium granules from liquid Jet for magnetic fusion applications

This paper is a report on using a liquid jet to generate spherical lithium granules which can be used in fusion devices. The liquid jet uses liquid lithium as the continuous phase and liquid paraffin as the dispersed phase which can effectively prevent the lithium granule from oxidation and carbonization considering the active chemical property of lithium. The liquid lithium flows through a nozzle and breaks up into globules that have diverse diameters. A deeper investigation indicates that the temperature and pressure difference, which directly influence the flow velocity, have impacts on the distribution of granule size. The increases of temperature and pressure result in the granule size approaches the orifice diameter. Thus, suggesting a method to generate small spherical lithium granules that are controllable in size by adjusting the orifice size, temperature and pressure difference.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Insight into the deformation features and capacity loss mechanisms of lithium-ion pouch cells under spherical indentation conditions

Mechanical deformation under extreme conditions is one of the important reasons for the failure of lithium-ion batteries in automotive application. However, the deformation features and component failure of lithium-ion cells to external loading has never been a design consideration. Here, in this study, we conduct spherical indentation tests on a dozen of lithium-ion cells with different capacities under different control mode conditions to investigate their deformation features and capacity loss mechanisms. The experimental results show that, under mechanical deformation conditions, internal faults of cells occur in stages, and energy accumulation and sudden release are two key processes of cell's mechanical failure. The cells' state of charge is the main factor affecting their thermal runaway behaviors. In addition, a finite element model is developed to simulate the deformation features and the failure mechanism of key components of lithium-ion pouch cells; the 3D x-ray computed tomography is employed to demonstrate its internal configuration. With this model, the force-strain response, the deformation features as well as the size of the failure area of lithium-ion cells under spherical indentation conditions are accurately predicted. In 3D x-ray computed tomography images, unique mud cracks in cooper current collector are observed, and the influence mechanisms of the isolated fragments on the cell capacities are revealed. These results may provide useful information for the mechanical structure design of the components of lithium-ion pouch cells.

25 ENERGY STORAGE↗

DOE OSTI2013

The synthesis and structure of new transition metal lithium calcium nitride compounds

Three new nitrides, Li{sub 3}Ca{sub 2}V{sub 0.79}Nb{sub 0.21}N{sub 4}, Li{sub 2}Ca{sub 2.67}Nb{sub 0.33}N{sub 3} and Li{sub 12}Ca{sub 9}W{sub 5}N{sub 20}, were synthesized in sealed niobium tubes using lithium nitride as a flux at temperatures ranging from 800 Degree-Sign C to 1050 Degree-Sign C. In all of these compounds, the transition metals are coordinated tetrahedrally by nitrogen; these tetrahedra are isolated from each other. Bullet Li{sub 3}Ca{sub 2}V{sub 0.79}Nb{sub 0.21}N{sub 4}, space group P2{sub 1}/m (no. 11), cell parameters a=5.7669(8) A, b=6.9123(9) A, c=6.0116(12) A, {beta}=90.727(9) Degree-Sign , Z=2, has a shared vanadium/niobium tetrahedral position which shares vertices with the tetrahedrally-coordinated lithium position. Bullet Li{sub 2}Ca{sub 2.67}Nb{sub 0.33}N{sub 3}, space group Req /o(3, Macron )m (no. 166), cell parameters a=3.6311(2) A, c=29.459(3) A, Z=3, contains a disordered tetrahedral calcium/niobium position, an octahedral calcium position and a triangularly coordinated lithium position. Bullet Li{sub 12}Ca{sub 9}W{sub 5}N{sub 20}, space group C2/c (no. 15), cell parameters a=27.7347(19) A, b=8.6652(6) A, c=10.7685(7) A, {beta}=110.314(2) Degree-Sign , Z=4, contains three crystallographically different tungsten positions as well as one disordered lithium position. - Graphical abstract: Crystal structure of Li{sub 3}Ca{sub 2}V{sub 0.79}Nb{sub 0.21}N{sub 4} depicting the chains of edge-sharing LiN{sub 4} (light hatching) and (V/Nb)N{sub 4} (dark hatching) tetrahedra viewed approximately along the [100] direction. Calcium atoms are shown as open circles and nitrogen atoms are colored black. Highlights: Black-Right-Pointing-Pointer Three new lithium calcium nitrides are synthesized. Black-Right-Pointing-Pointer Lithium nitride flux used in synthesis. Black-Right-Pointing-Pointer Structures contain isolated tetrahedrally coordinated transition metals. Black-Right-Pointing-Pointer Li{sub 12}Ca{sub 9}W{sub 5}N{sub 20} contains three crystallographically different W positions.

36 MATERIALS SCIENCE↗

DOE OSTI2013

A green synthesis of a layered titanate, potassium lithium titanate; lower temperature solid-state reaction and improved materials performance

A layered titanate, potassium lithium titanate, with the size range from 0.1 to 30 µm was prepared to show the effects of the particle size on the materials performance. The potassium lithium titanate was prepared by solid-state reaction as reported previously, where the reaction temperature was varied. The reported temperature for the titanate preparation was higher than 800 °C, though 600 °C is good enough to obtain single-phase potassium lithium titanate. The lower temperature synthesis is cost effective and the product exhibit better performance as photocatalysts due to surface reactivity. - Graphical abstract: Finite particle of a layered titanate, potassium lithium titanate, was prepared by solid-state reaction at lower temperature to show modified materials performance. Display Omitted - Highlights: • Potassium lithium titanate was prepared by solid-state reaction. • Lower temperature reaction resulted in smaller sized particles of titanate. • 600 °C was good enough to obtain single phased potassium lithium titanate. • The product exhibited better performance as photocatalyst.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Transparent plastic scintillators for neutron detection based on lithium salicylate

Transparent plastic scintillators with pulse shape discrimination containing 6 Li salicylate have been synthesized by bulk polymerization with a maximum 6 Li loading of 0.40 wt%. Photoluminescence and scintillation responses to gamma-rays and neutrons are reported in this paper. Plastics containing 6 Li salicylate exhibit higher light yields and permit a higher loading of 6 Li as compared to previously reported plastics based on lithium 3-phenylsalicylate. However, pulse shape discrimination performance is reduced in lithium salicylate plastics due to the requirement of adding more nonaromatic monomers to the polymer matrix as compared to those based on lithium 3-phenylsalicylate. Finally, reduction in light yield and pulse shape discrimination performance in lithium-loaded plastics as compared to pulse shape discrimination plastics without lithium is interpreted in terms of energy transfer interference by the aromatic lithium salts.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2026

Deuterium retention characteristics during lithium powder and granule injection in EAST

Fuel retention remains a critical challenge for magnetic confinement fusion devices. As a low-Z material, lithium plays a key role in tokamak wall conditioning and impurity control. In this study, the fuel retention behaviors associated with two lithium forms—powder and granule—are systematically examined using the gas balance method. Both forms of lithium injection significantly enhance fuel retention, shifting the wall behavior from net outgassing to net absorption. For lithium powder injection, compared with the reference discharge, a suppression efficiency exceeding 40% is achieved relative to the number of injected lithium atoms. Moreover, discharges with different injection rates show a monotonic increase in retained fuel with the injected lithium quantity. In contrast, repeated granule injections exhibit a pronounced cumulative effect, with the retention ratio varying from 0.16 to 0.65 over successive discharges, indicating progressive enhancement of wall absorption and deuterium retention. These results advance the understanding of wall behavior modification induced by solid material injection and provide insights for developing effective wall-conditioning strategies using low-Z materials in ITER and future fusion reactors, while the expected high retention may ultimately exclude the use of Li wall conditioning in future fusion devices.

Fuel retention↗

DOE OSTI2016

Organization of Lithium Cubane Clusters into Three-Dimensional Porous Frameworks by Self-Penetration and Self-Polymerization

Metal–organic frameworks based on lithium inherit the unique chemical and structural features of the metal ion itself. While the monomeric lithium node, usually 4-connected, is very desirable for designing zeolite-type networks, the resulting lithium MOF usually has limited stability, especially for 3-connected nets due to the solvent termination. The conventional design strategy based on lithium aryloxide clusters makes use of phenol-type ligands for cluster formation and a separate bifunctional ligand for cross-linking, which also leads to 4-connected nets. By integrating the roles of cluster-formation and framework-formation into a single ligand, 4-hydroxypyridine was previously shown to give a highly stable 8-connected framework. Still, its shortness and rigidity limit both the porosity and the type of framework topologies. Here, we demonstrate the new chemical and structural features of lithium cubane clusters with an elongated ligand, which results in two high-connected 3-D framework materials characterized by self-penetration and self-polymerization, respectively, unlike the commonly observed interpenetration. Such a method provides a feasible path to tune both stability and porosity in lithium-based MOFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Growth of Lithium Dendrites and Globules through a Solid Block Copolymer Electrolyte as a Function of Current Density

The uncontrollable nonplanar electrodeposition of lithium is a significant barrier to the widespread adoption of high energy density rechargeable batteries with a lithium metal anode. A promising approach for preventing the growth of lithium dendrites is the use of solid polymer electrolytes with a high shear modulus. Current density is the key variable in the electrodeposition of lithium. The present study is the first attempt at quantifying the effect of current density on the geometry and density of dendrites and other protrusions during electrodeposition through a solid polymer electrolyte. The geometry and density of defects formed on the lithium electrode were determined by X-ray microtomography. The tomograms revealed protrusions on the electrodeposited lithium electrodes that were either globular or dendritic, or void defects. The range of current densities over which stable, planar deposition was observed is quantified. At higher current densities, globular protrusions were observed. At the highest current density, both globular and dendritic protrusions were observed. The areal density of protrusion defects increased sharply with current density, while the overall defect density is a weak function of current density. Finally, our work enables comparisons between the experimentally determined onset of nonplanar electrodeposition and prevailing theoretical predictions with no adjustable parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Magnetohydrodynamic Control of Interfacial Degradation in Lithium-Ion Batteries for Fast Charging Applications

Interfacial anodic degradation in graphitic materials under fast charging conditions causes severe performance loss and safety hazard in lithium ion batteries. We present a novel method for minimizing the growth of these aging mechanism by application of an external magnetic field. Under magnetic field, paramagnetic lithium ions experience a magnetohydrodynamic force, which rotates the perpendicularly diffusing species and homogenizes the ionic transport. This phenomenon minimizes the overpotential hotspots at the anode/separator interface, consequently reducing SEI growth, lithium plating, and interfacial fracture. In situ electrochemical measurements indicate an improvement in capacity for lithium cobalt oxide/graphite pouch cell (20 mAh) charged from 1–5 C under an applied field of 1.8 kG, with a maximum capacity gain of 22% at 5C. Post-mortem FE-SEM and EDS mapping shows that samples charged with magnetic field have a reduced lithium deposition at 3C and a complete suppression of interfacial fracture at 5C. At 5C, a 24% reduction in the lithium content is observed by performing XPS on the anodic interfacial film. Finally, fast charging performance under variable magnetic field strengths indicate a saturation behavior in capacity at high fields (>2 kG), thereby limiting the field and consequent energy requirements to obtain maximum capacity gain under extreme conditions.

electromagnetism↗

DOE OSTI2023

Fluorinated High-Voltage Electrolytes To Stabilize Nickel-Rich Lithium Batteries

As state-of-the-art (SOA) lithium-ion (Li-ion) batteries approach their specific energy limit (~250 Wh kg -1 ), layer-structured, nickel-rich (Ni-rich) lithium transition metal oxide-based cathode materials, e. g., LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811), have attracted great interest owing to their practical high specific capacities (>200 mAhg -1 ). Coupled with their high average discharge voltages (~4 V vs Li/Li + ), Ni-rich cathode-based lithium batteries possess a great potential to achieve much higher specific energies (>350 Wh kg -1 at the cell level) than the SOA Li-ion counterparts. In addition, Ni-rich oxides are low-cost battery cathode materials due to their low cobalt contents. However, Ni-rich cathode-based lithium batteries suffer quick capacity degradations upon cycling, particularly at high upper cutoff voltages (e.g., ≥= 4.5 V vs Li/Li + ), due to crystal structure changes of the active cathode materials and parasitic side reactions at the electrolyte/electrode interfaces. In this study, a fluorinated-solvent-based, high-voltage stable electrolyte (HVE), i.e., 1 M Li bis(trifluoromethanesulfonyl)imide (LiTFSI) in fluoroethylene carbonate (FEC), bis(2,2,2-trifluoroethyl) carbonate (FDEC), and methyl (2,2,2-trifluoroethyl) carbonate (FEMC) with Li difluoro(oxalate)borate (LiDFOB) additive, was formulated and evaluated in Li/NMC811 battery cells. Further, to the best of our knowledge, this class of electrolyte has not been investigated for Ni-rich cathode-based lithium batteries. Li/NMC811 cells with HVE exhibited a superior long-term cycle performance stability, maintaining ~80% capacity after ~500 cycles at a high cutoff voltage of 4.5 V (vs Li/Li + ) than a baseline carbonate-solvent-based electrolyte (BE). The superior cycle stability of the Li/NMC811 cells is attributed to the inherently high-voltage stability of HVE, supported by the physical and electrochemical analyses. This conclusion is supported by our density functional theory (DFT) modeling where HVE shows a less tendency of deprotonation/oxidation than BE, leading to the observed cycle stability. The findings in this study are important to help tackle the technical challenges facing Ni-rich cathode-based lithium batteries to realize their high energy density potentials with a long cycle life.

25 ENERGY STORAGE↗

DOE OSTI2019

Cryogenic Focused Ion Beam Characterization of Lithium Metal Anodes

Lithium metal is viewed as the ultimate battery anode because of its high theoretical capacity and low electrode potential, but its implementation has been limited by low Coulombic efficiency and dendrite formation above a critical current density. Determining the fundamental properties dictating lithium metal plating–stripping behavior is challenging because characterization techniques are limited by the sensitivity of lithium metal to damage by external probes, which regularly results in altered morphology and chemistry. Motivated by recent application of cryogenic transmission electron microscopy (cryo-TEM) to characterize lithium metal at the atomic scale, we explore the cryogenic focused ion beam (cryo-FIB) method as a quantitative tool for characterizing the bulk morphology of electrochemically deposited lithium and as a technique that enables TEM observation of Li-metal/solid-state electrolyte interfaces. Lastly, this work highlights the importance of cryo-FIB methodology for preparing sensitive battery materials and elucidates the impact of electrolyte selection on the density and morphology of plated lithium.

25 ENERGY STORAGE↗

DOE OSTI2020

Spatial dynamics of lithiation and lithium plating during high-rate operation of graphite electrodes

The principal inhibitor of fast charging lithium ion cells is the graphite negative electrode, where favorable conditions for lithium plating occur at high charge rates, causing accelerated degradation and safety concerns. The local response of graphite, both at the electrode and particle level, when exposed to fast charging conditions of around 6C is not well understood. Consequently, the conditions that lead to the onset of lithium plating, as well as the local dynamics of lithium plating and stripping, have also remained elusive. Here, we use high-speed (100 Hz) pencil-beam X-ray diffraction to repeatedly raster along the depth of a 101 μm thick graphite electrode in 3 μm steps during fast (up to 6C) charge and discharge conditions. Consecutive depth profiles from separator to current collector were each captured in 0.5 seconds, giving an unprecedented spatial and temporal description of the state of the electrode and graphite's staging dynamics during high rate conditions. The electrode is preferentially activated near the separator, and the non-uniformity increases with rate and is influenced by free-energy barriers between graphite's lithiation stages. The onset of lithium plating and stripping was quantified, occurring only within the first 15 μm from the separator. The presence of lithium plating changed the behavior of the underlying graphite, such as causing co-existence of LiC 6 and graphite in the fully discharged state. Finally, the staging behavior of graphite at different rates was quantified, revealing a high dependency on rate and drastic hysteresis between lithiation and delithiation.

25 ENERGY STORAGE↗