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DOE OSTI2023

Controlled thermal pre-treatment of ZMG232G10® for corrosion mitigation under simulated SOFC interconnect exposure conditions

The IT-SOFC candidate interconnect material ZMG232G10® was thermally pre-treated in air and in H 2 – 3% H 2 O to mitigate dual atmosphere corrosion. Bare and pre-treated steel samples were exposed to a dual atmosphere exposure condition (dry air/metal/4% H 2 – N 2 (bal.) + 3% H 2 O) for 500h at 600°C. Corrosion products and oxide morphology developed on the air-exposed surfaces were analyzed. Pre-treatments of the metal in oxidizing (air) and reducing (H 2 – 3% H 2 O) gas atmospheres provide improved passivation against dual atmosphere corrosion compared to bare steel. Further, the uniform and iron-free oxide scale developed during the pre-treatment of alloy in the low pO 2 H 2 – 3% H 2 O gas atmosphere provides an effective diffusion barrier against the outward transport of cations and oxidation of iron observed under dual atmosphere conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Time-Resolved Evolution of the 3D Nanoporous Structure of Sintered Ag by X-Ray Nanotomography: Role of the Interface with a Copper Substrate

Here, the evolution of the nanoporous structure of cylindrical sintered silver samples during high temperature aging, ranging from 200 to 350 °C for 350 min, is studied through in situ computed X-ray tomography. Investigations are carried out for two types of specimens: pure sintered silver and specimens containing a silver-copper interface. It is shown that the overall pore evolution is driven by the evolution of very few large ones. The smaller pores, although being more numerous, do not really evolve before being absorbed by the few bigger ones. In pure silver, pore evolution is driven by diffusion (Ostwald ripening) but the presence of an interface promotes faster growth kinetics until the aging time reaches a threshold value, after which a deviation from Ostwald ripening occurs. The transition is a function of the aging temperature. This behavior is associated with the competition between elastic relaxation and surface energy minimization.

42 ENGINEERING↗

DOE OSTI2020

Impact of fission product inclusion on phase development in U 3 Si 2 fuel

Due to its high thermal conductivity and uranium density, U 3 S i2 has been considered as a candidate for use as an accident tolerant fuel (ATF). In order to fully assess its suitability and performance as a fuel, the impact of fission products (FPs) on the stability and performance of U 3 Si 2 must be investigated. The interactions of FPs and U 3 Si 2 have had relatively little study until now and require experimental and computational examination. U 3 Si 2 was doped with individual FPs to explore U-Si-FP interactions and phase equilibria that may impact the performance of the ATF during irradiation. Elemental Ce, Mo, Y, or Zr were used to individually dope U 3 Si 2 at a concentration of 5 wt% FP. A diffusion couple of a 1:1 Mo:Zr alloy and U 3 Si 2 was heated to 1200 °C in order to consider the impacts of multiple FPs on the stability and structure of the fuel. Samples were characterized for FP solubility and secondary phase formation using electron microscopy, energy dispersive spectroscopy, and x-ray diffraction. First principles density functional theory calculations complemented the experimental effort to understand FP behavior. Experimental and computational findings were used in the development of a thermodynamic database containing 8 major FPs and their associated silicide phases. Finally, fuel compositions generated from depletion calculations were used to thermodynamically model the equilibrium phases of the fuel undergoing burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Direct observation of strong momentum-dependent electron-phonon coupling in a metal

Phonon scattering in metals is one of the most fundamental processes in materials science. However, understanding such processes has remained challenging and requires detailed information on interactions between phonons and electrons. We use an ultrafast electron diffuse scattering technique to resolve the nonequilibrium phonon dynamics in femtosecond–laser-excited tungsten in both time and momentum. We determine transient populations of phonon modes which show strong momentum dependence initiated by electron-phonon coupling. For phonons near Brillouin zone border, we observe a transient rise in their population on a timescale of approximately 1 picosecond driven by the strong electron-phonon coupling, followed by a slow decay on a timescale of approximately 8 picosecond governed by the weaker phonon-phonon relaxation process. We find that the exceptional harmonicity of tungsten is needed for isolating the two processes, resulting in long-lived nonequilibrium phonons in a pure metal. Our finding highlights that electron-phonon scattering can be the determinant factor in the phonon thermal transport of metals.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Compositional zoning of the Otowi Member of the Bandelier Tuff, Valles caldera, New Mexico, USA

The Otowi Member of the Bandelier Tuff erupted at ca. 1.60 Ma from the Valles caldera (New Mexico, USA). It consists of as much as 400 km 3 (dense rock equivalent) of strongly differentiated high-silica rhyolite and shows systematic upward variations in crystallinity, mineral chemistry, and trace element concentrations through its thickness, but the major element composition is almost constant and is near the low-pressure granite minimum. Incompatible trace elements in whole pumice fragments and glasses show well-correlated linear covariations. Upward zoning to lower abundances of incompatible trace elements is accompanied by development of overgrowths on quartz and alkali feldspar, although earlier-formed interiors of quartz and feldspar have near-constant compositions throughout the tuff, modified by cation diffusion in the case of feldspar. Melt inclusions in remnant quartz cores show diverse Pb isotope ratios, pointing to a wide range of distinct protoliths that contributed rhyolitic melt to the Otowi magma. Mineral thermometers suggest a modest temperature gradient through the melt body, perhaps of 40 °C, at the time of eruption. Chemical, textural, and mineralogical variations and volume-composition relations through the tuff are consistent with an origin for zoning by melting of a high-crystallinity cumulate layer beneath cognate supernatant liquid to produce denser, remobilized liquid of accumulative composition (i.e., the “modified mush model”). Melting may have occurred in several episodes. The latest of these episodes, probably thousands of years prior to eruption, introduced new rhyolitic liquid into the system and was associated with a thermal excursion, recorded in core compositions of pyroxene, during which much of the earlier crystal mass was dissolved. This left inherited cores and interiors of accumulated quartz and feldspar mantled with new growth having less-evolved compositions (higher Ti, Sr, and Ba). Changing solubility of zircon during cumulate melting produced a reversal of Zr concentrations. There is no clear petrologic evidence of a recharge eruption trigger; nonetheless, compositional zoning resulted mainly from repeated recharge-induced remobilization of quartz-feldspar cumulate. The Otowi system was built, evolved, and modified by several events over the course of a few hundred thousand years.

Wolff, J. A.↗

DOE OSTI2022

Multicycle flash sintering of cubic Y 2 O 3 -stabilized ZrO 2 : An in situ energy dispersive synchrotron x-ray diffraction study with high temporal resolution

The current induced unit cell volume changes, (111) Bragg peak full width at half maximum (FWHM) and its integrated intensity in 8 % Y 2 O 3 stabilized ZrO 2 (8 %YSZ) solid state electrolyte was monitored during a triple-flash sintering experiment by in situ energy dispersive x-ray diffraction using a polychromatic synchrotron probe (max, photon energy 200 keV) with 2 second temporal resolution. The first spontaneous singularity in the unit cell volume (+0.54 %) was observed at 899 °C under 15 V/mm applied field intensity, which was associated with 13 mA/mm 2 current draw and an increase in density to 97 %. Following anelastic relaxation of the unit cell volume under open circuit conditions, the same applied field was applied twice in a row which resulted in additional induced singularities at 925 °C (+0.48 %) and 944 °C (+0.42 %). A floating baseline, which was above the thermal expansion baseline, was observed from 833 to 969 °C and was attributed to Joule heating. In conclusion, the singularity at 899 °C is associated with a sharp change in (111) FWHM and a 34 % decrease in integrated peak area that was attributed to changes in the distribution of oxygen vacancies and the changes in their concentration as induced by the applied field in the spontaneous transient stage of flash sintering.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Electrical and thermal characteristics of LaB6 thermionic hollow cathodes operating in He, D2, Ar, and Xe at 4–200 Pa and 0.25–5 A cm−2

We report characteristics of lanthanum hexaboride (LaB6) cathodes for conditions relevant to a high-voltage, high-current switching device. LaB6 is selected because of its relatively low work function, stability in the presence of many common gas impurities, and a low evaporation rate (long life) at operating temperatures. We have investigated the effect of cathode geometry, gas type, pressure, and current on a LaB6 hollow cathode in a diode configuration with an opposing planar anode. The gas is stagnant at a relatively low pressure of 4–200 Pa (0.03–1.5 Torr) because of device high-voltage standoff requirements. In all cases, the plasma voltage decreases to a plateau value with increasing current where a practical device would operate. The plateau voltage aligns with the fill gas excitation or ionization voltage, depending on conditions. At high current, the cathode temperature exceeds that required for thermionic emission to supply the total current, a behavior that is understood by accounting for back-diffusing bulk electrons.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Electron acceleration in laboratory-produced turbulent collisionless shocks

Astrophysical collisionless shocks are among the most powerful particle accelerators in the Universe. Generated by violent interactions of supersonic plasma flows with the interstellar medium, supernova remnant shocks are observed to amplify magnetic fields and accelerate electrons and protons to highly relativistic speeds. In the well-established model of diffusive shock acceleration, relativistic particles are accelerated by repeated shock crossings. However, this requires a separate mechanism that pre-accelerates particles to enable shock crossing. This is known as the ‘injection problem’, which is particularly relevant for electrons, and remains one of the most important puzzles in shock acceleration. In most astrophysical shocks, the details of the shock structure cannot be directly resolved, making it challenging to identify the injection mechanism. In this letter we report results from laser-driven plasma flow experiments, and related simulations, that probe the formation of turbulent collisionless shocks in conditions relevant to young supernova remnants. We show that electrons can be effectively accelerated in a first-order Fermi process by small-scale turbulence produced within the shock transition to relativistic non-thermal energies, helping overcome the injection problem. Our observations provide new insight into electron injection at shocks and open the way for controlled laboratory studies of the physics underlying cosmic accelerators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Supporting hierarchical soil biogeochemical modeling: version 2 of the Biogeochemical Transport and Reaction model (BeTR-v2)

Abstract. Reliable soil biogeochemical modeling is a prerequisite for credible projections of climate change and associated ecosystem feedbacks. This recognition has called for frameworks that can support flexible and efficient development and application of new or alternative soil biogeochemical modules in Earth system models (ESMs). The the Biogeochemical Transport and Reaction model version 1 (BeTR-v1) code (i.e., CLM4-BeTR) is one such framework designed to accelerate the development and integration of new soil biogeochemistry formulations into ESMs and to analyze structural uncertainty in ESM simulations. With a generic reactive transport capability, BeTR-v1 can represent multiphase (e.g., gaseous, aqueous, and solid), multi-tracer (e.g., nitrate and organic carbon), and multi-organism (e.g., plants, bacteria, and fungi) dynamics. Here, we describe the new version, Biogeochemical Transport and Reaction model version 2 (BeTR-v2), which adopts more robust numerical solvers for multiphase diffusion and advection and coupling between biogeochemical reactions and improves code modularization over BeTR-v1. BeTR-v2 better supports different mathematical formulations in a hierarchical manner by allowing the resultant model be run for a single topsoil layer or a vertically resolved soil column, and it allows the model to be fully coupled with the land component of the Energy Exascale Earth System Model (E3SM). We demonstrate the capability of BeTR-v2 with benchmark cases and example soil biogeochemical (BGC) implementations. By taking advantage of BeTR-v2's generic structure integrated in E3SM, we then found that calibration could not resolve biases introduced by different numerical coupling strategies of plant–soil biogeochemistry. These results highlight the importance of numerically robust implementation of soil biogeochemistry and coupling with hydrology, thermal dynamics, and plants – capabilities that the open-source BeTR-v2 provides. We contend that Earth system models should strive to minimize this uncertainty by applying better numerical solvers.

58 GEOSCIENCES↗

DOE OSTI2023

Thermal Polymorphism in CsCB11H12

Thermal polymorphism in the alkali-metal salts incorporating the icosohedral monocarba-hydridoborate anion, CB11H12−, results in intriguing dynamical properties leading to superionic conductivity for the lightest alkali-metal analogues, LiCB11H12 and NaCB11H12. As such, these two have been the focus of most recent CB11H12− related studies, with less attention paid to the heavier alkali-metal salts, such as CsCB11H12. Nonetheless, it is of fundamental importance to compare the nature of the structural arrangements and interactions across the entire alkali-metal series. Thermal polymorphism in CsCB11H12 was investigated using a combination of techniques: X-ray powder diffraction; differential scanning calorimetry; Raman, infrared, and neutron spectroscopies; and ab initio calculations. The unexpected temperature-dependent structural behavior of anhydrous CsCB11H12 can be potentially justified assuming the existence of two polymorphs with similar free energies at room temperature: (i) a previously reported, ordered R3 polymorph stabilized upon drying and transforming first to R3c symmetry near 313 K and then to a similarly packed but disordered I43d polymorph near 353 K and (ii) a disordered Fm3 polymorph that initially appears from the disordered I43d polymorph near 513 K along with another disordered high-temperature P63mc polymorph. Quasielastic neutron scattering results indicate that the CB11H12− anions in the disordered phase at 560 K are undergoing isotropic rotational diffusion, with a jump correlation frequency [1.19(9) × 1011 s−1] in line with those for the lighter-metal analogues.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Online ion mobility spectrometry of nanoparticle formation by non-thermal plasma conversion of metal salts in liquid aerosol droplets

The synthesis of nanoparticles by reaction of liquid aerosol droplets containing precursors in a flow-through, atmospheric-pressure, non-thermal plasma offers a continuous, scalable, substrate- and stabilizer-free approach for direct deposition into liquids or onto soft substrates. However, the combination of multiphase and non-equilibrium chemistry makes the process complicated and poorly understood. Here, we present ion mobility spectrometry measurements of liquid water droplets containing silver nitrate passing through an atmospheric-pressure dielectric barrier discharge reactor that allows us to monitor silver nanoparticle formation online for the first time. Mobility diameter distributions were obtained with the plasma on and off, and exhibited a shift, which was related to the degree of conversion of silver nitrate. The silver nanoparticles were also collected and characterized by UV–visible absorbance spectroscopy and transmission electron microscopy to support the online measurements. Importantly, negligible conversion was found when the water was removed by a diffusion dryer, suggesting that the key reducing species are in the liquid phase, such as solvated electrons. Finally, the study demonstrates how ion mobility spectrometry measurements can be applied to provide insight into this approach to nanoparticle synthesis.

42 ENGINEERING↗

DOE OSTI2024

Nanoconfinement-induced shift in photooxidative degradation pathway of polystyrene

Polymer nanocomposites with high concentrations of nanoparticles (NPs) possess exceptional mechanical, transport, and thermal properties. To enable their widespread use in structural applications and functional coatings, it is crucial to understand how nanoconfinement and the polymer-NP interface influence polymer degradation under various environmental conditions, including prolonged UV exposure. In this study, we investigate the photooxidative degradation of polystyrene (PS)-confined in the interstices of SiO 2 NP films. These nanocomposite films are prepared by the capillary rise infiltration (CaRI) of PS into interstices of SiO 2 NP packings, and subsequently subjected to UV irradiation. Our investigation reveals that PS degradation progresses uniformly across the thickness, with degradation initiating from the center of the NP interstitial pores and extending towards the NP surface. We rationalize this degradation mechanism based on the disparity in the surface energies of PS and the NP surface, as well as slow oxygen diffusion through confined PS. Here, we also demonstrate that packing smaller NPs at a given thickness or thicker packing of a specific NP size facilitates photooxidative degradation, highlighting the critical role of the number of interstitial pores in influencing degradation processes.

36 MATERIALS SCIENCE↗

DOE OSTI2019

High Conductivity and Flexible Hybrid Solid State Electrolyte (Final Report: DOE-EE0007807)

The project objective is to develop flexible hybrid electrolyte with garnet nanofibers to achieve the following: (1) flexible, with greater mechanical strength (~ 10 MPa) and thermal stability than polymer electrolytes; (2) high room-temperature ionic conductivity, ~ 0.5 mS/cm; (3) stable interface with lithium metal and effective blocking of lithium dendrites at current densities up to 3 mA/cm 2 ; and (4) battery performance with Li S chemistry with an energy density of ≥ 450 Wh/kg (and ≥ 1000 Wh/L) and maintaining ≥ 80% of capacity up to 500 cycles. We synthesized garnet nanofibers, filled the porous region with polymer electrolyte, and characterized and tuned the flexible hybrid membrane properties. The flexible hybrid SSE microstructure was analyzed by leveraging the UMD AIMLab Focused Ion Beam Scanning Electron Microscopy (FIB-SEM) tools and integrated with electrochemical methods at the UMERC Battery Fabrication Lab to investigate the properties and stability with Li metal anode. We developed a fundamental understanding of the mechanism of Li ionic diffusion in garnet nanofibers and their mechanical properties, as well as these properties for hybrid garnet-fiber/polymer hybrids. Work progressed toward the study of the electrode assembly during electrochemical cycling of the anode.

36 MATERIALS SCIENCE↗

DOE OSTI2020

A quadratic programming flux correction method for high-order DG discretizations of S transport

In this work, we present a new flux-fixup approach for arbitrarily high-order discontinuous Galerkin (DG) discretizations of the S N transport equation, and we demonstrate the compatibility of this approach with the Variable Eddington Factor (VEF) method. The new fixup approach is sweep-compatible: during a transport sweep (block Gauss-Seidel iteration in which the scattering source is lagged), a local quadratic programming (QP) problem is solved in each spatial element to ensure that the solution satisfies certain physical constraints, including local particle balance. In this paper, we describe two choices of physical constraints, resulting in two variants of the method: QP Zero (QPZ) and QP Maximum Principle (QPMP). In QPZ, the finite element coefficients of the solution are constrained to be nonnegative. In QPMP, they are constrained to adhere to an approximate discrete maximum principle. There are two primary takeaways in this paper. First, when the positive Bernstein basis is used for DG discretization, the QPMP method eliminates negativities, preserves high-order accuracy for smooth problems, and significantly dampens unphysical oscillations in the solution. The latter feature – the dampening of unphysical oscillations – is an improvement upon standard, simpler fixup approaches such as the approach described in (denoted as the “zero and rescale” (ZR) method in this paper). This improvement comes at a moderate computational cost, but it is not prohibitive. Our results show that, even in an unrealistic worst-case scenario where 83% of the spatial elements require a fixup, the computational cost of performing a transport sweep with fixup is only ~31% greater than performing one without fixup. The second takeaway is that the VEF method can be used to accelerate the convergence of transport sweeps even when a fixup is applied. When optically thick regions are present, transport sweeps converge slowly, regardless of whether a fixup is applied, and acceleration is needed. However, attempting to apply standard diffusion synthetic acceleration (DSA) to fixed-up transport sweeps results in divergence for optically thick problems. Our results show that the same is not true for VEF. When VEF is combined with fixed-up transport sweeps, the result is a scheme that produces a nonnegative solution, converges independently of the mean free path, and, in the case of the QPMP fixup, adheres to an approximate discrete maximum principle.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Optimization of WAAM Process to Produce AUSC Components with Increased Service Life

Additive manufacturing has the potential to revolutionize industrial hardware and unlock efficiency gains through the fabrication of geometries and architectures not possible by conventional processing. Wire Arc Additive manufacturing (WAAM) process is a class of directed energy deposition process enabling higher build rate and allowing custom wire feedstock allowing spatial variation of microstructure. The larger spot size and lower speed creates a larger melt pool, reducing residual stress and often time creating directional/columnar microstructure for Ni-superalloy. The use of flexible platform provides freedom in deposition strategy, which can accommodate complex substrates, including feature addition onto existing structures, non-flat layers, and repair methods. However, the certification of the final component needs to match the strength requirement. Hence, the quality of the component produced is stringently monitored to avoid buildup of residual stress, cracks, porosity and to reduce detrimental segregated phases commonly observed during alloy solidification. Simulation plays a huge role in predicting the melt pool dimension and can be used to optimize the process parameter. Similar development is also required to perform physics-based modeling of microstructural development in WAAM that can predict the microstructural features during solidification and can be used to optimize the process more effectively. To move toward this goal, Raytheon Technologies Research Center together with Siemens worked to create a set of computational tools to control the process parameters, enable on-line measurements and acquisition with feedback to the optimized process parameters, and eventually track material evolution through each step of the additive process. Computational fluid dynamics is used for accurate prediction and calibration of the thermal field during WAAM process. and phase field models for microstructure evolution as a function of processing parameters to establish a connection between additive parameters and the final microstructure. Here we report cellular automata (CA) model development to predict the dendritic microstructure evolution with surface and bulk nuclei for single track and multiple layers. The CA model was developed to account for secondary element addition and predict segregation, local melting, and latent heat release as well as prediction of Euler angles from orientation information and validated against experiments. This framework was utilized to tailor spatially-varying composition in a part by appropriately controlling the microstructure evolution during the additive process. Functionally graded Haynes 282 alloy with high Cr content at the surface was tested for oxidation and mechanical properties. An advanced physics-based reaction-diffusion model predicting the simultaneous creation of chromium oxide and alumina is developed and validated to extend life expectancy of the WAAM manufactured high temperature part. A machine-learning data-driven framework establishing the process-structure relationship from a dataset of real microstructure images and corresponding process history data has been developed and implemented in the NX Siemens design system. The digital twin configuration along with the tool path generation enabled prediction of WAAM component buildup time and the techno-economic analysis provided a favorable option for all 4 cases with 15-40% cost reduction.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2023

On the minimum transport required to passively suppress runaway electrons in SPARC disruptions

In Izzo et al (2022 Nucl. Fusion 62 096029), state-of-the-art modeling of thermal and current quench (CQ) magnetohydrodynamics (MHD) coupled with a self-consistent evolution of runaway electron (RE) generation and transport showed that a non-axisymmetric (n = 1) in-vessel coil could passively prevent RE beam formation during disruptions in SPARC, a compact high-field tokamak projected to achieve a fusion gain Q > 2 in DT plasmas. However, such suppression requires finite transport of REs within magnetic islands and re-healed flux surfaces; conservatively assuming zero transport in these regions leads to an upper bound of RE current ~1MA compared to ~8.7MA of pre-disruption plasma current. Further investigation finds that core-localized electrons, within r/a < 0.4 and with kinetic energies ~0.2–15 MeV, contribute most to the RE plateau formation. Yet only a relatively small amount of transport, i.e. a diffusion coefficient ~18 m 2 s -1 , is needed in the core to fully mitigate these REs. Properly accounting for (a) the CQ electric field's effect on RE transport in islands and (b) the contribution of significant RE currents to disruption MHD may help achieve this.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Effects of elastic softening and helium accumulation kinetics on surface morphological evolution of plasma-facing tungsten

Based on a continuous-domain model, capable of accessing the spatiotemporal scales relevant to fuzz formation on the surface of plasma-facing component (PFC) tungsten, we report self-consistent simulation results that elucidate the effects of elastic softening and helium (He) accumulation kinetics on the surface morphological response of PFC tungsten. The model accounts for the softening of the elastic moduli in the near-surface region of PFC tungsten, including both thermal softening at high temperature and softening due to He accumulation upon He implantation. The dependence of the elastic moduli on the He content follows an exponential scaling relation predicted by molecular-dynamics simulations, while the He content in the near-surface region of PFC tungsten evolves according to a first-order saturation kinetics, consistent with experimental and simulation results reported in the literature. We establish that this elastic softening accelerates both nanotendril growth on the PFC surface and the onset of fuzz formation. We also explore the role of the rate of He accumulation to a saturation level in the near-surface region of irradiated tungsten in the onset of fuzz formation. For PFC tungsten surfaces such as W(110) where, under typical irradiation conditions, the characteristic time scale for stress-driven surface diffusion is comparable to the characteristic time scale for He accumulation, we find that accelerating the rate of He accumulation accelerates the growth rate of nanotendrils emanating from the surface. Additionally, we present a systematic parametric study of the PFC surface morphological response to explore its dependence on the He accumulation kinetics that is controlled by the irradiation conditions for low-energy implantation. Finally, we introduce an incubation time for nanotendril growth on the PFC surface, a concept equivalent to that of incubation fluence discussed in the literature, to predict and explain the minimum exposure time required to observe fuzz formation on PFC tungsten surfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Revisiting the initial irreversible capacity loss of LiNi 0.6 Co 0.2 Mn 0.2 O 2 cathode material batteries

Layered LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) attracts widespread attention primarily due to its potential for high energy density and moderate thermal stability. However, the low initial coulombic efficiency (ICE) of the material limits the maximum utilization of their capacity. The capacity loss in the first cycle occurs under 4.0V and keep almost constant are considered as common characteristics for NCM-based materials. A clear cognition on the initial capacity loss may light the way to improve the practical reversible capacity of NCM622 at 4.0V. Conducting operando X-ray diffraction during galvanostatic charge/discharge cycling at different temperature (25 degrees C, 45 degrees C and 60 degrees C) and different current (0.1C, 0.01C, 1C=120 mA g -1 ) in the voltage range of 2.7-4.0V, we find that only 8% of the measured initial irreversible capacity loss is associated with parasitic reactions that form cathode/electrolyte interface, and that the dominant contributors include the slow Li + diffusion kinetics (similar to 46% contribution) and irreversible O3/H1-3 phase transition (similar to 46% contribution). Finally, this semi-quantitative study provides new insight on initial capacity loss, guiding further targeted modification and fully utilization of NCM622.

25 ENERGY STORAGE↗