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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Accelerated Degradation in a Quasi-Single-Crystalline Layered Oxide Cathode for Lithium-Ion Batteries Caused by Residual Grain Boundaries

The rapidly growing demand of electrical vehicle (EV) requires high-energy-density lithium-ion batteries (LIBs) with excellent cycling stability and safety performance. However, conventional polycrystalline high-Ni cathodes severely suffer from intrinsic chemo-mechanical degradation and fast capacity fade. The emerging single-crystallization strategy offers a promising pathway to improve the chemo-mechanical stability, however, the single-crystallinity of the cathode is not always guaranteed and residual grain boundaries (GBs) could persist in nonideal synthesis conditions, leading to the formation of ‘quasi’ single-crystalline (QSC) cathodes. So far, there is a lack of understanding of the influence of these residual GBs on the electrochemical performance and structural stability. Herein, we investigate the degradation pathway of a QSC high-Ni cathode through transmission electron microscopy and X-ray techniques. The residual GBs caused by insufficient calcination time, dramatically exacerbate the cathode’s chemo-mechanical instability and cycling performance. Our work offers important guidance for the next-generation cathodes for long-life LIBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Remarkable low-energy properties of the pseudogapped semimetal Be 5 Pt

We report measurements and calculations on the properties of the intermetallic compound Be 5 Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature range. On the other hand, relativistic electronic structure calculations indicate the existence of a narrow pseudogap in the density of states arising from accidental approximate Dirac cones extremely close to the Fermi level. A small true gap of order ~ 3 meV is present at the Fermi level, yet the measured resistivity is nearly constant from low to room temperature. We argue that this unexpected behavior can be understood by a cancellation of the energy dependence of density of states and relaxation time due to disorder, and discuss a model for electronic transport. With applied pressure, the resistivity becomes semiconducting, consistent with theoretical calculations that show that the band gap increases with applied pressure. We further discuss the role of Be inclusions in the samples.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multi-cation perovskites prevent carrier reflection from grain surfaces

The composition of perovskite has been optimized combinatorially such that it often contains six components (A x B y C 1-x-y PbX z Y 3-z ) in state-of-art perovskite solar cells. Questions remain regarding the precise role of each component, and the lack of a mechanistic explanation limits the practical exploration of the large and growing chemical space. Here, aided by transient photoluminescence microscopy, we find that, in perovskite single crystals, carrier diffusivity is in fact independent of composition. In polycrystalline thin films, the different compositions play a crucial role in carrier diffusion. In this work, we report that methylammonium (MA)-based films show a high carrier diffusivity of 0.047 cm 2 s -1 , while MA-free mixed caesium-formamidinium (CsFA) films exhibit an order of magnitude lower diffusivity. Elemental composition studies show that CsFA grains display a graded composition. This curtails electron diffusion in these films, as seen in both vertical carrier transport and surface potential studies. Incorporation of MA leads to a uniform grain core-to-edge composition, giving rise to a diffusivity of 0.034 cm 2 s -1 in CsMAFA films. A model that invokes competing crystallization processes allows us to account for this finding, and suggests further strategies to achieve homogeneous crystallization for the benefit of perovskite optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Dynamics of Radiation Damage Buildup in Ultrathin Hexagonal Boron Nitride Films under Ion Bombardment

Two-dimensional hexagonal boron nitride (hBN) is attractive for several emerging applications. Ion bombardment can be used to modify the hBN properties. However, the understanding of radiation damage buildup in hBN remains limited. Here, we investigate the effects of the dose rate and ion mass on radiation damage buildup by studying 40 nm-thick hBN films bombarded at room temperature with 500 keV 4 He, 15 N, 40 Ar, and 129 Xe ions and comparing with results for ion bombardment of polycrystalline hBN ceramics. Raman spectroscopy is used to quantify damage buildup, and transmission electron microscopy is used for microstructural analysis. Experiments are complemented by molecular dynamics simulations of the formation and evolution of point defects. Lighter ions are found to be more efficient at disordering hBN than heavier ions. This observation points to a critical role of intracascade defect processes. In contrast, a negligible dose rate effect observed suggests limited intercascade defect dynamic annealing processes for these irradiation conditions. These findings provide a fundamental basis for hBN defect engineering.

2D materials↗
DOE OSTI2020

Deformation heterogeneity and intragrain lattice misorientation in high strength contrast, dual-phase bridgmanite/periclase

A bridgmanite/periclase aggregate is investigated due to its prevalence in the Earth’s lower mantle and its importance for understanding geodynamic processes. In dual-phase polycrystalline aggregates, both strength contrast between phases and single crystal elastic and plastic anisotropy are known to influence the development of intragrain misorientation, and the evolution of crystallographic texture. In this study, full-field crystal plasticity simulations are performed with a finite element solution method, and applied to an aggregate of a mechanically strong orthorhombic phase with perovskite structure (bridgmanite, MgSiO 3 ), and a relatively weaker cubic phase (periclase, MgO). The relative strengths of the phases are parameterized to elucidate the effect that strength contrast has on texture evolution and single-phase simulations are performed for comparison. Altogether, results indicate that the relative strength between the two phases influences the development of plasticity, and the overall texture evolution. Results are discussed in light of trends related to the evolution of plasticity and misorientation in the aggregate, and their dependence on both the strength contrast between phases as well as the spatial distribution of grains and phases.

36 MATERIALS SCIENCE↗
DOE OSTI2020

ECCI analysis of shear accommodations at grain boundaries in commercially pure alpha titanium

This study uses a novel approach that couples electron channeling contrast imaging (ECCI) with controlled removal of surface material to investigate the slip system/grain boundary interactions by assessing the geometry of slip planes and grain boundaries as a function of depth. The comparison of spacing, relative distributions, and correlations of slip bands across grain boundaries reveals surface biasing on the slip band behavior in the grain boundary region. Furthermore, using analysis of the compatibility factor m’, the Schmid factor of each slip system, and the angles θ between slip planes, a more comprehensive understanding of the details of the mechanisms of strain transfer and heterogeneous deformation is developed. In general, the misalignment of primary slip systems on the grain boundary planes necessitates the activation of secondary accommodating slip systems close to the grain boundary area that are better aligned (higher m’ and lower θ) with respect to the incoming slip system across the grain boundary. Such systems have the same Burgers vector as the primary slip systems within the respective grains, but are typically on low mobility slip planes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Probing Fundamental Mechanisms of Plastic Deformation with High Energy X-rays (Final Progress Report)

Overall, substantial progress was made on developing BCDI techniques in the direction of imaging defects in multi-crystal samples. Section 2.1 describes a new method to reconstruct the 3D atomic displacement field within a grain from multiple coherently resolved diffraction peaks. The key development is the ability to recover a best fit to the grain shape at the same time as the internal displacement (strain) variation with no prior knowledge of the microstructure. This is complemented by the development of a method, Sec. 2.2, to separate out sets of Laue reflections that belong to a single grain (and thus be able to index its orientation) in the commonly encountered situation in which the beam illuminates several grains in a given location. This is essential for enabling collection of coherent diffraction data (at APS 34-ID-C) from neighboring grains. All experiments depend on the quality of samples used. Although good progress has been made with thin film samples, we are working with a broader range of geometries. A new sample design uses a high-Z metal (e.g., Pt) deposited in a sub-micron trench in a low-Z metal (e.g., Al) so that the grain size is prevented from exceeding the current limit for BCDI. We also report in section 3.1 on successfully applying NF-HEDM to a fine-grain Mg sample that would normally be considered out of scope for the method. This represents progress towards being able to map out polycrystalline samples in 3D before performing BCDI on individual grains. We further report in section 3.2 on preliminary NF-HEDM characterization of a sample of UO2 that has sub-micron grains; the data imply the capability of mapping fine-grain polycrystals at 1-ID-E, again for the purposes of BCDI in the bulk. Lastly, our plan is to load grains in polycrystalline samples by inducing thermal stress. We also report the experimental measurements of the Ti- 6Al-4V alloy obtained at the European Synchrotron Radiation Facility (ESRF), which had been indexed and mapped via HEDM at APS in section 9. As discussed below, however, technique development pre-occupied the team throughout the project which meant that we did not make any significant progress towards answering the original hypotheses as stated in the proposal. In summary, we assert that we have made good progress in methods and samples and future work taking advantage of this progress is likely to obtain and analyze BCDI data from multiple adjacent grains in 3D polycrystals. Obtaining such data depends on re-gaining access to the Advanced Photon Source, which is anticipated in late summer or the Fall. In all cases, work has involved close collaboration with faculty, staff, postdocs and students from Brigham Young University (BYU), the Los Alamos National Laboratory and APS beamlines 1-ID and 34-ID.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electrospun porous La–Sr–Co–Ni–O nanofibers for highly sensitive non-enzymatic glucose detection

Glucose biosensors are widely used for clinical, industrial, and environmental applications. Nonenzymatic electrochemical glucose biosensors based on metal oxides with a perovskite structure have exhibited high sensitivity, excellent stability, and cost efficiency. In this work, porous La–Sr–Co–Ni–O (LSCNO) nanofibers, with an ABO 3 -type perovskite structure, were prepared through optimizing the A-site and B-site elements by electrospinning, followed with calcination at 700 °C for 5 h. Characterized by scanning and transmission electron microscopy, X-ray diffraction, and X-ray photoelectron spectroscopy, fabricated nanofibers were confirmed to be porous and nanosized polycrystalline grains with high crystallinity. A novel La 0.75 Sr 0.25 Co 0.5 Ni 0.5 O 3 -based nonenzymatic electrochemical biosensor was developed, which is sensitive to glucose because of an electrochemically catalytic mechanism, a mediated electron transfer involving Ni(II)/Ni(III) or Co(II)/Co(III), accompanying with gluconic acid complexation. The glucose biosensor presented a linear response in the range of 0.1–1.0 mM with a calibration sensitivity of 924 ± 28 μA mM –1 , a proportion of the variance of 0.9926, and a lower limit of detection of 0.083 mM, respectively, demonstrating an outstanding analytical performance. The biosensor showed no response to the most widely used anionic surfactant, sodium dodecyl sulfate, and low sensitivity to other biomolecules, such as fructose, lactose, galactose, mannose, dopamine, and ascorbic acid. A urine sample was tested by this novel nonenzymatic electrochemical biosensor by standard addition method, suggesting a potential application for clinical test.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photoacoustic 3-D imaging of polycrystalline microstructure improved with transverse acoustic waves

Non-invasive fast imaging of grain microstructure of polycrystalline ceria with sub-micrometric spatial resolution is performed via time-domain Brillouin scattering. The propagation of a nanoacoustic pulse is monitored down to 8 µm deep in a 30 × 30 µm2 area. Grains boundaries are reconstructed in three-dimensions via a twostep processing method, relying on the wavelet synchro-squeezed transform and the alpha shape algorithm. Imaging contrast is improved by taking advantage of stronger sensitivity to anisotropy of transverse acoustic waves, compared with longitudinal waves. Utilization of transverse waves in the image processing reveals additional boundaries that are not discerned using longitudinal waves, confirmed by an electron backscattering diffraction pattern. A buried inclined interface between differently oriented grains is identified by monitoring changes in amplitude (phase) of the portion of the signal associated with transverse (longitudinal) waves. Estimates of the inclination angle of this interface prove the sensitivity of our laser ultrasonic method to image inclined boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sound Velocities in Vanadium Reveal Complex Elastic Behavior at High Pressures

Compressional (VP) and shear (VS) wave velocities of polycrystalline vanadium were measured simultaneously up to 11.5 GPa at room temperature using ultrasonic interferometry in a multi-anvil press. Complex softening behavior in VS and resulting shear moduli are discovered, possibly revealing a precursor to the reported phase transition within 30–60 GPa. The current data enables a comprehensive assessment of the elastic and mechanical properties of vanadium at high pressures, including bulk and shear moduli, Young’s modulus, Poisson’s ratio, and Pugh’s ratio. Through fitting to the 3rd-order finite strain equations, the elastic moduli and their pressure derivatives were determined to be K S0 = 151 (2) GPa, G 0 = 46.9 (8) GPa, K$^{’}_{S0}$ = 3.47 (5), and G$^{’}_{0}$ = 0.62 (1). These experimental results allow us to compare with and benchmark the existing Steinberg–Guinan models for extrapolations to extreme pressure and temperature conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of sample size on the maximum value distribution of fatigue driving forces in metals and alloys

An analytical framework is presented to predict the effects of sample size on the maximum value distribution (MVD) of the driving forces for fatigue crack formation in metals and alloys. The distribution of the maximum driving force for fatigue crack formation over the domain follows the generalized extreme value theory in the limit as the domain size increases to infinity. Here, a simulation-based analysis of microstructure influences on fatigue resistance for polycrystalline metals and alloys is very costly, and reaching those limits is intractable. This work models the MVD of Fatigue Indicator Parameters (FIPs), which serve as surrogate measures for the driving force for fatigue crack formation, at finite sample sizes prior to their convergence to a limiting extreme value distribution. Large-scale crystal plasticity finite element (CPFE) simulations of FCC Al 7075-T6 with microstructure realizations of various sizes are incorporated to calibrate and evaluate the developed framework, and a total of ∼6.5 million grains of Al 7075-T6 are examined. The calibrated analytical solution agrees well with the brute force Monte Carlo simulation results extracted from the CPFE simulations. Furthermore, the developed formulation can predict the MVD of FIPs for different sample sizes using a size-dependent parameter, and it is capable of accurately extrapolating the MVD of FIPs for much larger microstructure sample sizes than the size used for its calibration.

Crystal plasticity↗
DOE OSTI2021

Evaluating the effects of structural disorder on the magnetic properties of Nd 2 Zr 2 O 7

Motivated by the variation in reported lattice parameters of floating-zone-grown Nd 2 Zr 2 O 7 crystals, we have performed a detailed study of the relationship between synthesis environment, structural disorder, and magnetic properties. Using a combination of polycrystalline standards, electron-probe microanalysis, and scattering techniques, we show that crystals grown under atmospheric conditions have a reduced lattice parameter relative to pristine polycrystalline powders due to occupation of the Nd site by excess Zr (i.e., negative stuffing). In contrast, crystals grown under high-pressure Ar are nearly stoichiometric with an average lattice parameter approaching the polycrystalline value. While minimal disorder of the oxygen sublattices is observed on the scale of the average structure, neutron pair-distribution function analysis indicates a highly local disorder of the oxygen coordination, which is only weakly dependent on growth environment. Most importantly, our magnetization, heat capacity, and single-crystal neutron scattering data show that the magnetic properties of crystals grown under high-pressure Ar match closely with those of stoichiometric powders. Neutron scattering measurements reveal that the signature of magnetic moment fragmentation—the coexistence of all-in-all-out (AIAO) magnetic Bragg peaks and diffuse pinch-point scattering due to spin-ice correlations–persists in these nearly stoichiometric crystals. However, in addition to an increased AIAO transition temperature, the diffuse signal is seemingly stabilized and remains nearly unchanged upon warming to 800 mK. This behavior indicates that both the AIAO magnetic order and spin-ice correlations are sensitive to deviations of the Nd stoichiometry.

36 MATERIALS SCIENCE↗
DOE OSTI2020

CsI-Antisolvent Adduct Formation in All-Inorganic Metal Halide Perovskites

The excellent optoelectronic properties shown by hybrid organic/inorganic metal halide perovskites are all predicated on precisely controlling the exact nucleation and crystallization dynamics that occur during film formation. In general, high-performance thin films are obtained by a method commonly called solvent engineering (or antisolvent quench) processing. The solvent engineering method removes excess solvent, but importantly leaves behind solvent that forms chemical adducts with the lead-halide precursor salts. These adduct-based precursor phases control nucleation and the growth of the polycrystalline domains. There has not yet been a comprehensive study comparing the various antisolvents used in different perovskite compositions containing cesium. In addition, there have been no reports of solvent engineering for high efficiency in all-inorganic perovskites such as CsPbI 3 . In this work, inorganic perovskite composition CsPbI 3 is specifically targeted and unique adducts formed between CsI and precursor solvents and antisolvents are found that have not been observed for other A-site cation salts. These CsI adducts control nucleation more so than the PbI 2 -dimethyl sulfoxide (DMSO) adduct and demonstrate how the A-site plays a significant role in crystallization. The use of methyl acetate (MeOAc) in this solvent engineering approach dictates crystallization through the formation of a CsI-MeOAc adduct and results in solar cells with a power conversion efficiency of 14.4%.

14 SOLAR ENERGY↗
DOE OSTI2024

Sound Velocities of Stishovite at Simultaneous High Pressure and High Temperature Suggest an Eclogite‐Rich Layer Beneath the Hawaii Hotspot

Compressional and shear wave velocities of polycrystalline stishovite (SiO 2 ) have been measured at simultaneous high pressures and temperatures up to 14.5 GPa and 800°C. By fitting velocities to the finite strain equations, the elastic moduli and density were determined to be K S0 = 306.6(46) GPa, $K$$^{′}_{S}$ = 4.92(10), ∂K S /∂T = −0.024(1) GPa/K, G 0 = 229.0(34) GPa, G′ = 1.07(10), ∂G/∂T = −0.017(1) GPa/K, ρ 0 = 4.287(2) g/cm 3 . Our modeling suggested that, in the eclogite, coesite-stishovite transition can increase P and S wave velocities by 2.4% and 3.5%, respectively. A comparison between geophysical observations and our model shows that the coesite-stishovite phase transition in the eclogite can potentially be responsible for the occurrence of the X discontinuity beneath Hawaii. In addition, our current results suggest an eclogite-rich layer between 340 and 450 km depth beneath Hawaii. The eclogite concentration at the top and bottom of the layer is 41–55 vol% and >77 vol%, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anomalous elastic behavior of tantalum at high pressures: Experimental and theoretical studies

Elastic wave velocities of polycrystalline tantalum have been measured up to 13.6 GPa at room temperature using ultrasonic interferometry technique in a multi-anvil apparatus. The bulk and shear moduli, as well as their pressure derivatives are obtained using Eulerian 3rd order finite strain equations, yielding K S0 = 193.9(29) GPa, G 0 = 69.3(10) GPa, K S0' = 3.18(5) and G 0' = 0.88(1). Here the Steinberg-Guinan yield stress model is examined using the current shear modulus and its pressure derivative, where a slightly lower A 0 = 0.0127 GPa –1 compared to previous studies is obtained. First-principles calculations on the elasticity of tantalum have also been performed up to 200 GPa. Anomalous softening of the elastic shear constant C 44 and shear wave velocity V S is observed between 80– 180 GPa, whereas the anisotropy shows a softening-stiffening behavior with increasing pressure and reaches a minimum at around 150 GPa. Such anomalies might commonly originate from the nesting of Fermi surface for Group VB metals.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coherence in Polycrystalline Thin Films of Twisted Molecular Crystals

Helicoidal crystallites in rhythmically banded spherulites manifest spectacular optical patterns in small molecules and polymers. It is shown that concentric optical bands indicating crystallographic orientations typically lose coherence (in-phase twisting) with growth from the center of nucleation. Here, coherence is shown to increase as the twist period decreases for seven molecular crystals grown from the melt. This dependence was correlated to crystallite fiber thickness and length, as well as crystallite branching frequency, a parameter that was extracted from scanning electron micrographs, and supported by numerical simulations. Hole mobilities for 2,5-didodecyl-3,6-di(thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione (DPP-C12) measured by using organic field-effect transistors demonstrated that more incoherent boundaries between optical bands in spherulites lead to higher charge transport for films with the same twist period. This was rationalized by combining our growth model with electrodynamic simulations. This work illustrates the emergence of complexity in crystallization processes (spherulite formation) that arises in the extra variable of helicoidal radial twisting. The details of the patterns analyzed here link the added complexity in crystal growth to the electronic and optical properties of the thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Magnetic Damping in Polycrystalline Thin-Film Fe-V Alloys

Here, we report on the magnetic damping properties of polycrystalline Fe-V alloy thin films that are deposited at room temperature. By varying the concentration of V in the alloy, the saturation magnetization can be adjusted from that of Fe to near zero.We show that exceptionally low values of the damping parameter can be maintained over the majority of this range, with a minimum damping at approximately 15%–20% V concentration. Such a minimum is qualitatively reproduced with ab initio calculations of the damping parameter, although at a concentration closer to 10% V. The measured intrinsic damping has a minimum value of (1.53±0.08)×10 –3 , which is approximately a factor of 3 higher than our calculated value of 0.48×10 –3 . From first-principles theory, we outline the factors that are mainly responsible for the trend of the damping parameter in these alloys. In particular, the band structure and resulting damping mechanism is shown to change at V concentrations greater than approximately 35% V content.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Characterization of the Formability of High-Purity Polycrystalline Niobium Sheets for Superconducting Radiofrequency Applications

The forming limit diagram (FLD) of high-purity niobium sheets used for the manufacturing of superconducting radiofrequency (SRF) cavities is presented. The Marciniak (in-plane) test was used with niobium blanks with a thickness of 1 mm and blank carriers of annealed oxygen-free electronic (OFE) copper. A high formability was measured, with an approximate true major strain at necking for plane strain of 0.44. The high formability of high-purity niobium is likely caused by its high strain rate sensitivity of 0.112. Plastic strain anisotropies (r-values) of 1.66, 1.00, and 2.30 were measured in the 0 deg, 45 deg, and 90 deg directions. However, stress–strain curves at a nominal strain rate of ~10 –3 s –1 showed similar mechanical properties in the three directions. Theoretical calculations of the forming limit curves (FLCs) were conducted using an analytical two-zone model. The obtained results indicate that the anisotropy and strain rate sensitivity of niobium affect its formability. The model was used to investigate the influence of strain rate on strains at necking. The obtained results suggest that the use of high-speed sheet forming should further increase the formability of niobium.

mechanical behavior↗