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At least 613 records · Page 34

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NASA NTRS1995

Stellar models with microscopic diffusion and rotational mixing. 2: Application to open clusters

Stellar models with masses ranging from 05.5 to 1.3 solar mass were constructed for comparison with young cluster observations of Li and of rotation velocities. The amount of Li depletion in cool stars is sensitive to the amount of overshoot at the base of the surface convection zone, and the exact metallicity of the models. Even when this is taken into account, the Li observations are a severe constraint for the models and rule out standard models and pure diffusion models. Stellar models which include diffusion and rotational mixing in the radiative regions of stars are able to simultaneously match the Li abundances observed in the Pleiades, the UMa Group, The Hyades, Praesepe, NGC 752, and M67. They also match the observed rotation periods in the Hyades. However, these models are unable to simultaneously explain the presence of the rapidly rotating late G and K stars in the Pleiades and the absence of rapidly rotating late F and early G stars.

Chaboyer, B.↗

DOE OSTI2024

A Copper-Binding Peptide with Therapeutic Potential against Alzheimer′s Disease: From the Blood–Brain Barrier to Metal Competition

Alzheimer’s disease (AD) is the most common form of dementia worldwide. AD brains are characterized by the accumulation of amyloid-β peptides (Aβ) that bind Cu 2+ and have been associated with several neurotoxic mechanisms. Although the use of copper chelators to prevent the formation of Cu 2+ -Aβ complexes has been proposed as a therapeutic strategy, recent studies show that copper is an important neuromodulator that is essential for a neuroprotective mechanism mediated by Cu 2+ binding to the cellular prion protein (PrPC). Therefore, in addition to metal selectivity and blood–brain barrier (BBB) permeability, an emerging challenge for copper chelators is to prevent the formation of neurotoxic Cu 2+ -Aβ species without perturbing the neuroprotective Cu 2+ -PrPC interaction. Previously, we reported the design of a tetrapeptide (TP) that withdraws Cu 2+ from Aβ(1–16) and impacts the Cu 2+ -induced aggregation of Aβ(1–40). In this study, we improved the drug-like properties of TP in a BBB model, evaluated the metal selectivity of the optimized peptide (TP*), and tested its effect on Cu 2+ coordination to PrPC and proteins involved in copper trafficking, such as copper transporter 1 and albumin. Our results show that changing the stereochemistry of the first residue prevents TP degradation in the BBB model and coadministration of TP with a peptide that increases BBB permeability allows its passage through the BBB model. TP* is highly selective toward Cu 2+ in the presence of Zn 2+ ions, transfers Cu 2+ to copper-trafficking proteins, and forms a ternary TP*-Cu 2+ -PrP species that does not perturb the physiological conformation of PrP and displays only a minor impact in the neuroprotective Cu 2+ -dependent interaction of PrPC with the N-methyl-d-aspartate receptor. Overall, these results show that TP* displays desirable features for a copper chelator with therapeutic potential against AD. Moreover, this is the first study that explores the effect of a Cu 2+ chelator with therapeutic potential for AD on Cu 2+ coordination to PrPC (an emerging key player in AD pathology), integrating recent knowledge about metalloproteins involved in AD with the design of copper chelators against AD.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2024

Predictive Models and Novel Accelerated Tests for the Reliability of Cell Metallization in Photovoltaic Modules (Final Report)

Studies of metallization corrosion m photovoltaics have mainly been limited to comparisons of modules placed in accelerated chambers to fielded modules [1]. Damp Heat accelerated tests and phenomenological equations [2] are used to assess metallization corrosion without understanding the effect of UV light and temperature and humidity cycles on encapsulant adhesion degradation. The roles of encapsulant in-and out-diffusions of moisture and encapsulant impurities are important. Furthermore, few photovoltaic metallization corrosion studies included the role of bias and leakage currents, which are crucial in the electrochemical reaction of metallization. Leakage currents can highly accelerate the corrosion mechanism and are important to include in the studies of corrosion. In our research plan, we will address the following gaps in the PV community's understanding of metallization corrosion: (1) metallization corrosion with bias, humidity, and impurities in the encapsulant or metallization; (2) humidity diffusion through fresh and degraded encapsulants; and (3) comparison of model predictions with outdoor field modules and SunPower's extensive data for its back-contact and front-contact fleets [2] along with NREL's store of >20 year old modules. Our goal is to build models and accelerated tests to predict long term degradation of metallization corrosion of photovoltaic modules in the field. Our studies will include metals used in c-Si solar cells (Cu, Ag, and Al) and commonly used encapsulants (EV A (ethylene vinyl acetate), TPO (thermoplastic olefin), and silicone).

14 SOLAR ENERGY↗

DOE OSTI2020

Polycrystal thermo-elasticity revisited: theory and applications

The self-consistent (SC) theory is the most commonly used mean-field homogenization method to estimate the mechanical response behavior of polycrystals based on the knowledge of the properties and orientation distribution of constituent single-crystal grains. The original elastic SC method can be extended to thermo-elasticity by adding a stress-free strain to an elastic constitutive relation that expresses stress as a linear function of strain. With the addition of this independent term, the problem remains linear. Although the thermo-elastic self-consistent (TESC) model has important theoretical implications for the development of self-consistent homogenization of non-linear polycrystals, in this paper, we focus on TESC applications to actual thermo-elastic problems involving non-cubic (i.e. thermally anisotropic) materials. To achieve this aim, here we provide a thorough description of the TESC theory, which is followed by illustrative examples involving cooling of polycrystalline non-cubic metals. The TESC model allows studying the effect of crystallographic texture and single-crystal elastic and thermal anisotropy on the effective thermo-elastic response of the aggregate and on the internal stresses that develop at the local level.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Machine-Learning-Assisted Synthesis of Polar Racemates

Racemates have recently received attention as nonlinear optical and piezoelectric materials. We report a machine-learning-assisted composition space approach was applied to synthesize the missing M = Ti, Zr members of the Δ,Λ-[Cu(bpy) 2 (H 2 O)] 2 [MF 6 ] 2·3 H 2 O (M = Ti, Zr, Hf; bpy = 2,2'-bipyridine) family (space group: Pna2 1 ). In each (CuO, MO 2 )/bpy/HF(aq) (M = Ti, Zr, Hf) system, the polar noncentrosymmetric racemate (M-NCS) forms in competition with a centrosymmetric one-dimensional chain compound (M-CS) based on alternating Cu(bpy)(H 2 O) 2 2+ and MF 6 2– basic building units (space groups: Ti-CS (Pnma), Zr-CS (P1̅), Hf-CS (P2/n)). Machine learning models were trained on reaction parameters to gain unbiased insight into the underlying statistical trends in each composition space. A human-interpretable decision tree shows that phase selection is driven primarily by the bpy:CuO molar ratio for reactions containing Zr or Hf, and predicts that formation of the Ti-NCS compound requires that the amount of HF present be decreased to raise the pH, which we verified experimentally. Predictive leave-one-metal-out (LOO) models further confirm that behavior in the Ti system is distinct from that of the Zr and Hf systems. The chemical origin of this distinction was probed via fluorine K-edge X-ray absorption spectroscopy. Pre-edge features in the F1s X-ray absorption spectra reveal the strong ligand-to-metal π bonding between Ti(3d – t 2g ) and F(2p) states that distinguishes the TiF 6 2– anion from the ZrF 6 2– and HfF 6 2– anions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Far-infrared absorption of undoped and Br-doped carbon nanofiber powder in stacked-cup cone configuration

In this study, we performed room-temperature far-infrared (40–650cm –1 ) transmission measurements on undoped and bromine-doped powder samples of carbon nanofibers in stacked-cup cone geometry. The transmission spectra show enhanced transmittance after bromine doping and all spectra were fit to a Drude-Lorentz (DL) model. A decreased metallic conductivity along with a redshift of the lowest semiconducting gap was found with doped samples. A significant decrease in the scattering rate upon heavy doping has been qualitatively explained as partial ordering of intercalated dopant ions. Absorption spectra were derived from the transmission spectra under the assumption of nondispersive reflectance and subsequently compared with DL-model-derived spectra. The free-carrier density of the n -type powder and the electronic mean free path were estimated and compared with reported values for single-walled nanotubes and pyrolytic graphite.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Modeling Hydrogen Evolution Reaction Kinetics through Explicit Water–Metal Interfaces

Despite the apparent simplicity of the hydrogen evolution reaction (HER) and the decades of research into it, controversy remains in the literature regarding the identity of the active site and the competition between the Heyrovsky and Tafel steps. In this work, we use charge-extrapolated ab initio simulations with explicit water in conjunction with mean-field microkinetic modeling to explore the mechanism for HER on both close-packed (111) and stepped (211) transition metals. First, we show that atop H*, beyond a monolayer of hollow H*, is unlikely to play a role in the HER mechanism, given its very positive adsorption energies. The energetics suggests the Volmer–Heyrovsky mechanism to predominate on fcc transition metals under typical operating conditions. Here, we evaluate our theoretical results vs several experimental observations. We show that the Volmer–Heyrovsky mechanism predicts an activity volcano with its peak at a H* binding ΔG H* ≈ 0 eV, consistent with experiment. In contrast, the Volmer–Tafel volcano shows a broad rate plateau between ΔG H* ≈ 0 eV and ΔG H* ≈ – 0.4 eV. We find our theoretical Tafel slopes to be consistent with experimental ones on a range of transition metals. We show that, in line with experimental observations, the introduction of a CO(g) atmosphere shifts the strong binding metals toward the weak binding leg. Our study suggests that the simple thermodynamic approach to HER activity still holds, even when a detailed kinetic picture is considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Large Polaron Screening Delays Mobility Roll-Off in Halide Perovskites under High Injection

The interplay between carrier density regimes and the various scattering processes is fundamental for understanding charge transport efficiency in high-performance semiconductors. Combining ultrafast time-resolved terahertz spectroscopy (TRTS) and transient microwave photoconductivity (TRMC), we measure carrier mobilities over 7 orders of magnitude (10 13 –10 20 carriers cm –3 ), reaching a regime where carrier–carrier scattering dominates and mobility begins to roll off. We find the Caughey–Thomas model can be effectively employed for transport modeling in 3D metal halide perovskites (MHPs), and the mobility roll-off near ∼10 19 cm –3 can be tuned by MHP composition. Carrier lifetime in MHPs starts decreasing at much lower carrier densities due to interband multi-carrier recombination, while intraband carrier mobility remains unchanged as carrier–carrier scattering is screened by the presence of polarons. The validated Caughey–Thomas model provides a practical input for device simulations, prevents overestimation of diffusion length under high injection, and suggests that MHPs are excellent candidates for unipolar device applications under high carrier densities.

14 SOLAR ENERGY↗

NASA NTRS1997

Transient Finite Element Analyses Developed to Model Fan Containment Impact Events

Research is underway to establish an increased level of confidence in existing numerical techniques for predicting transient behavior when the fan of a jet engine is released and impacts the fan containment system. To evaluate the predictive accuracy that can currently be obtained, researchers at the NASA Lewis Research Center used the DYNA 3D computer code to simulate large-scale subcomponent impact tests that were conducted at the University of Dayton Research Institute (UDRI) Impact Physics Lab. In these tests, 20- by 40-in. flat metal panels, contoured to the shape of a typical fan case, were impacted by the root section of a fan blade. The panels were oriented at an angle to the path of the projectile that would simulate the conditions in an actual blade-out event. The metal panels were modeled in DYNA 3D using a kinematic hardening model with the strain rate dependence of the yield stress governed by the Cowper-Simons rule. Failure was governed by the effective plastic strain criterion. The model of the fan blade and case just after impact is shown. By varying the maximum effective plastic strain, we obtained good qualitative agreement between the model and the experiments. Both the velocity required to penetrate the case and the deflection during impact compared well. This indicates that the failure criterion and constitutive model may be appropriate, but for DYNA 3D to be useful as a predictive tool, methods to determine accurate model parameters must be established. Simple methods for measuring model parameters are currently being developed. In addition, alternative constitutive models and failure criteria are being investigated.

Pereira, J. Michael↗

DOE OSTI2021

Predicting phase transformation kinetics during metal additive manufacturing using non-isothermal Johnson-Mehl-Avrami models: Application to Inconel 718 and Ti-6Al-4V

Here, a computational model was developed to predict solid-state phase transformation kinetics within mechanical parts during metal additive manufacturing processes. This model is a modified version of the Johnson-Mehl-Avrami model for non-isothermal phase transformations that can be applied to various material systems undergoing solid-state phase transformations. Using the thermal history of an additive manufacturing fabricated mechanical part, along with the necessary thermodynamic data and kinetic information as inputs, the model outputs the history of phase fraction evolution during the build process. The model was applied to an Inconel 718 part built by powder bed fusion and a Ti-6Al-4V part built by directed energy deposition. Microstructure characterization and mechanical testing were performed for the validation of the model.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Numerical Simulation of Irradiation Induced Swelling for STAR 4.1 Blanket

Here, this article presents the preliminary results of FEM implementation of irradiation-induced swelling, hardening, and creep effect using ANSYS user programmable features (UPFs) applied to material properties. The first liquid metal breeding blanket model for STAR 4.1 tokamak as a part of the virtual prototyping system is under development at Princeton Plasma Physics Laboratory (PPPL). Intense neutron irradiation produces significant changes in the physical and mechanical properties of Fe-(8%–9%)Cr-based reduced activation ferritic martensitic (RAFM) steels. An ANSYS model of the breeding blanket was built to involve these irradiation-induced material property changes with neutron fluence distribution mapped from the MCNP model. Simulation results show that significant structure deformation forms from nuclear swelling, stress, and plastic strain arising from DPA gradient through wall thickness. The material degradation effect is not negligible. This modeling feature can either assist in analyzing the structural behaviors with the influence of nuclear swelling or provide guidance to design the structure to withstand irradiation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2001

A Winning Cast

Howmet Research Corporation was the first to commercialize an innovative cast metal technology developed at Auburn University, Auburn, Alabama. With funding assistance from NASA's Marshall Space Flight Center, Auburn University's Solidification Design Center (a NASA Commercial Space Center), developed accurate nickel-based superalloy data for casting molten metals. Through a contract agreement, Howmet used the data to develop computer model predictions of molten metals and molding materials in cast metal manufacturing. Howmet Metal Mold (HMM), part of Howmet Corporation Specialty Products, of Whitehall, Michigan, utilizes metal molds to manufacture net shape castings in various alloys and amorphous metal (metallic glass). By implementing the thermophysical property data from by Auburn researchers, Howmet employs its newly developed computer model predictions to offer customers high-quality, low-cost, products with significantly improved mechanical properties. Components fabricated with this new process replace components originally made from forgings or billet. Compared with products manufactured through traditional casting methods, Howmet's computer-modeled castings come out on top.

Source record↗

DOE OSTI2024

Interfacial Reactivity-Triggered Oscillatory Lattice Strains of Nanoalloys

Understanding the structure evolution of nanoalloys under reaction conditions is vital to the design of active and durable catalysts. Herein, we report an operando measurement of the dynamic lattice strains of dual-noble-metal alloyed with an earth-abundant metal as a model electrocatalyst in a working proton-exchange membrane fuel cell using synchrotron high-energy X-ray diffraction coupled with pair distribution function analysis. Additionally, the results reveal an interfacial reaction-triggered oscillatory lattice strain in the alloy nanoparticles upon surface dealloying. Analysis of the lattice strains with an apparent oscillatory irregularity in terms of frequency and amplitude using time-frequency domain transformation and theoretical calculation reveals its origin from a metal atom vacancy diffusion pathway to facilitate realloying upon dealloying. This process, coupled with surface metal partial oxidation, constitutes a key factor for the nanoalloy's durability under the electrocatalytic oxygen reduction reaction condition, which serves as a new guiding principle for engineering durable or self-healable electrocatalysts for sustainable fuel cell energy conversion.

Wu, Zhi-Peng [State University of New York (SUNY),↗

DOE OSTI2023

Influence of Potassium Metal‐Support Interactions on Dendrite Growth

Abstract Combined synchrotron X‐ray nanotomography imaging, cryogenic electron microscopy (cryo‐EM) and modeling elucidate how potassium (K) metal‐support energetics influence electrodeposit microstructure. Three model supports are employed: O‐functionalized carbon cloth (potassiophilic, fully‐wetted), non‐functionalized cloth and Cu foil (potassiophobic, nonwetted). Nanotomography and focused ion beam (cryo‐FIB) cross‐sections yield complementary three‐dimensional (3D) maps of cycled electrodeposits. Electrodeposit on potassiophobic support is a triphasic sponge, with fibrous dendrites covered by solid electrolyte interphase (SEI) and interspersed with nanopores (sub‐10 nm to 100 nm scale). Lage cracks and voids are also a key feature. On potassiophilic support, the deposit is dense and pore‐free, with uniform surface and SEI morphology. Mesoscale modeling captures the critical role of substrate‐metal interaction on K metal film nucleation and growth, as well as the associated stress state.

Liu, Pengcheng↗

DOE OSTI2023

Ribbons Affect Movement of Cracked Solar Cells [Poster]

Cracking of crystalline silicon photovoltaic cells remains a challenging topic in accurately assessing the long-term reliability and performance of affected modules. Cells can be damaged in every stage throughout the lifetime of a photovoltaic module, ranging from manufacturing, transportation, and installation to operation. Initially, the metallization can be able to bridge the gap of fractured cells and keep individual cell fragments electrically connected. However, photovoltaic modules and cells experience thermo-mechanical stresses during operation from temperature changes and pressure cycles of wind and snow loads. This causes the cell fragments to move, which, in turn, can lead to the wear out of the metallization and, consequently, to power loss or a safety hazard. The rate at which this degradation mechanism proceeds is currently unknown. Hence, in this work, we quantify the cell fragment movement of polycrystalline and monocrystalline mini-modules. By using digital image correlation, we were able to extract the normal crack opening and tangential sliding distances of adjacent cell fragments during heating of the mini-modules. Those distances are essential to develop wear-out models for the metallization and determine the rate of the degradation mechanism. We found that the interconnect technology has a significant impact on the direction and quantity of the cell fragment movements.

14 SOLAR ENERGY↗

DOE OSTI2026

Effect of macroscopic surface defects on dynamic damage: An experimental and numerical study

This study examines the impact of macroscopic surface defects on the dynamic ductile damage behavior of polycrystalline metals using plate-impact experiments. Defects of various shapes (flat, round, and point) were manufactured on the free or impact surfaces of annealed copper specimens. The experiments were diagnosed with photon Doppler velocimetry measurements and soft recovery techniques. The experimental results revealed that defect shape and location significantly affect velocity–time profiles and void distribution. In order to understand the dynamics of shock propagation and corresponding ductile damage evolution within the target specimens, the impact experiments were modeled with a calibrated Tepla model, a dynamic ductile damage model for polycrystalline metals [Nguyen et al., Int. J. Solids Struct. 329, 113833 (2026)]. Overall, our resulting simulated velocity showed good agreement with measured velocity, and our simulated porosity distributions qualitatively matched experimental data. Based on our simulation results, defects on the free surface were found to distort rarefaction waves and therefore the corresponding spall planes. On the other hand, defects on the impact surface generated a delayed shock when the flyer plate and the defected target area were in contact, leading to distortion of the spall plane. The distortion of the spall plane resulted in a non-uniform distribution of voids within the defected specimens. Lastly, we examined the role of local work hardening due to the defect manufacturing process on the velocity and porosity distribution, using Tepla simulations with a simplified representation of local hardening. This investigation highlights the importance of defect geometry, location, and local hardening associated with defect generation in dynamic ductile damage processes.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Enabling rapid X-ray CT characterisation for additive manufacturing using CAD models and deep learning-based reconstruction

Metal additive manufacturing (AM) offers flexibility and cost-effectiveness for printing complex parts but is limited to few alloys. Qualifying new alloys requires process parameter optimisation to produce consistent, high-quality components. High-resolution X-ray computed tomography (XCT) has not been effective for this task due to artifacts, slow scan speed, and costs. We propose a deep learning-based approach for rapid XCT acquisition and reconstruction of metal AM parts, leveraging computer-aided design models and physics-based simulations of nonlinear interactions between X-ray radiation and metals. This significantly reduces beam hardening and common XCT artifacts. We demonstrate high-throughput characterisation of over a hundred AlCe alloy components, quantifying improvements in characterisation time and quality compared to high-resolution microscopy and pycnometry. Our approach facilitates investigating the impact of process parameters and their geometry dependence in metal AM.

36 MATERIALS SCIENCE↗

NASA NTRS2013

The W-W02 Oxygen Fugacity Buffer at High Pressures and Temperatures: Implications for f02 Buffering and Metal-silicate Partitioning

Oxygen fugacity (fO2) controls multivalent phase equilibria and partitioning of redox-sensitive elements, and it is important to understand this thermodynamic parameter in experimental and natural systems. The coexistence of a metal and its oxide at equilibrium constitutes an oxygen buffer which can be used to control or calculate fO2 in high pressure experiments. Application of 1-bar buffers to high pressure conditions can lead to inaccuracies in fO2 calculations because of unconstrained pressure dependencies. Extending fO2 buffers to pressures and temperatures corresponding to the Earth's deep interior requires precise determinations of the difference in volume (Delta) V) between the buffer phases. Synchrotron x-ray diffraction data were obtained using diamond anvil cells (DAC) and a multi anvil press (MAP) to measure unit cell volumes of W and WO2 at pressures and temperatures up to 70 GPa and 2300 K. These data were fitted to Birch-Murnaghan 3rd-order thermal equations of state using a thermal pressure approach; parameters for W are KT = 306 GPa, KT' = 4.06, and αKT = 0.00417 GPa K-1. Two structural phase transitions were observed for WO2 at 4 and 32 GPa with structures in P21/c, Pnma and C2/c space groups. Equations of state were fitted for these phases over their respective pressure ranges yielding the parameters KT = 190, 213, 300 GPa, KT' = 4.24, 5.17, 4 (fixed), and αKT = 0.00506, 0.00419, 0.00467 GPa K-1 for the P21/c, Pnma and C2/c phases, respectively. The W-WO2 buffer (WWO) was extended to high pressure by inverting the W and WO2 equations of state to obtain phase volumes at discrete pressures (1-bar to 100 GPa, 1 GPa increments) along isotherms (300 to 3000K, 100 K increments). The slope of the absolute fO2 of the WWO buffer is positive with increasing temperature up to approximately 70 GPa and is negative above this pressure. The slope is positive along isotherms from 1000 to 3000K with increasing pressure up to at least 100 GPa. The WWO buffer is at a higher fO2 than the IW buffer at pressures lower than 40 GPa, and the magnitude of this difference decreases at higher pressures. This qualitatively indicates an increasingly lithophile character for W at higher pressures. The WWO buffer was quantitatively applied to W metal-silicate partitioning by using the WWO-IW buffer difference in combination with literature data on W metal-silicate partitioning to model the exchange coefficient (KD) for the Fe-W exchange reaction. This approach captures the pressure dependence of W metal-silicate partitioning using the WWO-IW buffer difference and models the activities of the components in the silicate and metallic phases using an expression of the Gibbs excess energy of mixing. Calculation of KD along a peridotite liquidus predicts a decrease in W siderophility at higher pressures that supports the qualitative behavior predicted by the WWO-IW buffer difference, and agrees with findings of others. Comparing the competing effects of temperature and pressure on W metal-silicate partitioning, our results indicate that pressure exerts a greater effect.

Shofner, G. A.↗