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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Fluorine spillover for ceria- vs silica-supported palladium nanoparticles: A MD study using machine learning potentials

Supported metallic nanoparticles play a central role in catalysis. However, predictive modeling is particularly challenging due to the structural and dynamic complexity of the nanoparticle and its interface with the support, given that the sizes of interest are often well beyond those accessible via traditional ab initio methods. With recent advances in machine learning, it is now feasible to perform MD simulations with potentials retaining near-density-functional theory (DFT) accuracy, which can elucidate the growth and relaxation of supported metal nanoparticles, as well as reactions on those catalysts, at temperatures and time scales approaching those relevant to experiments. Furthermore, the surfaces of the support materials can also be modeled realistically through simulated annealing to include effects such as defects and amorphous structures. We study the adsorption of fluorine atoms on ceria and silica supported palladium nanoparticles using machine learning potential trained by DFT data using the DeePMD framework. We show defects on ceria and Pd/ceria interfaces are crucial for the initial adsorption of fluorine, while the interplay between Pd and ceria and the reverse oxygen migration from ceria to Pd control spillover of fluorine from Pd to ceria at later stages. In contrast, silica supports do not induce fluorine spillover from Pd particles.

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

Prediction and Verification of Ductile Crack Growth from Simulated Defects in Strength Overmatched Butt Welds

Defects that develop in welds during the fabrication process are frequently manifested as embedded flaws from lack of fusion or lack of penetration. Fracture analyses of welded structures must be able to assess the effect of such defects on the structural integrity of weldments; however, the transferability of R-curves measured in laboratory specimens to defective structural welds has not been fully examined. In the current study, the fracture behavior of an overmatched butt weld containing a simulated buried, lack-of-penetration defect is studied. A specimen designed to simulate pressure vessel butt welds is considered; namely, a center crack panel specimen, of 1.25 inch by 1.25 inch cross section, loaded in tension. The stress-relieved double-V weld has a yield strength 50% higher than that of the plate material, and displays upper shelf fracture behavior at room temperature. Specimens are precracked, loaded monotonically while load-CMOD measurements are made, then stopped and heat tinted to mark the extent of ductile crack growth. These measurements are compared to predictions made using finite element analysis of the specimens using the fracture mechanics code Warp3D, which models void growth using the Gurson-Tvergaard dilitant plasticity formulation within fixed sized computational cells ahead of the crack front. Calibrating data for the finite element analyses, namely cell size and initial material porosities are obtained by matching computational predictions to experimental results from tests of welded compact tension specimens. The R-curves measured in compact tension specimens are compared to those obtained from multi-specimen weld tests, and conclusions as to the transferability of R-curves is discussed.

Nishioka, Owen S.↗
DOE OSTI2025

Stability, electronic quantum states, and magnetic interactions of Er 3+ ions in Ga 2 ⁢O 3

Here, we report an ab initio study of phase stability, defect formation, electronic structure, and multiple magnetic, Dzyaloshinskii-Moriya, optical, hyperfine, and crystal field interactions in erbium (Er)-doped wide band gap 𝛼- and 𝛽-gallium oxides (Ga 2 ⁢O 3 ), critically important to make a foundation for both optoelectronic and quantum information applications. The chemical, structural, mechanical, and dynamical stabilities of the pristine phases are confirmed from respective negative formation energies, negative cohesive energies, favorable elastic constants, and positive phonon frequencies. The phonon dispersions indicate that the Ga-O bonds are uniform in the 𝛼-phase, while they vary in the 𝛽-phase due to the anisotropic polyhedral movement. The defect formation energy analysis confirms that both Er-doped 𝛼- and 𝛽−Ga 2 ⁢O 3 prefer Er 3+ (neutral) state. The underestimated band gaps of the pristine phases from standard density functional theory (DFT) calculations as compared to experimental values are corrected by employing the hybrid functional calculations, resulting in the indirect band gaps of 5.21 eV in 𝛼−Ga 2 ⁢O 3 and 4.94 eV in 𝛽−Ga 2 ⁢O 3 . The site preference energy analysis indicates partial occupation of Er in the octahedral site of Ga. The anisotropic nature of hyperfine tensor coefficients of Er is similar in both phases, which may be due to the occupation of Er in the same octahedral Ga site. On the other hand, the calculated magnetic exchange interaction between two Er dopants is negative for 𝛼 and positive for 𝛽, indicating an antiferromagnetic (AFM) ground state in the former and a ferromagnetic (FM) ground state in the latter. Large values of Dzyaloshinskii-Moriya interactions (DMIs) are obtained along the 𝑥 direction in the 𝛼 and along the 𝑦 direction in the 𝛽. The large DMI may support exotic magnetic textures, a promising direction for spintronic applications. The analysis of dielectric constants and refractive indices of both pristine and Er-doped phases shows a good agreement with available experimental values. The calculated optical anisotropy is slightly higher in 𝛽 than those in 𝛼, which is due to the involvement of lower symmetry in 𝛽. The crystal field coefficients (CFCs) calculated from DFT are used to analyze 4⁢𝑓 multiplets and 4⁢𝑓 −4⁢𝑓 transitions. Thus calculated lowest energy level of the first excited state to the lowest energy level of the ground state is about 1.53 µ⁢m, which is in a good agreement with available experiments, and it falls within the quantum telecommunication wavelength range.

3-dimensional systems↗
DOE OSTI2019

Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations

Atomistic computer simulations can offer insights into silicate glass-environment interactions with the recent development of reactive potentials. Yet, the accuracy of generated glass structures with these potential was usually not fully examined. In this paper, the capability of the reactive force field (ReaxFF) to describe the short and medium range structure features of sodium silicate glasses in molecular dynamics simulations is investigated by comparing a widely used partial charge pairwise potential and available experimental data. Glass structure information such as pair distribution function (PDF), coordination number, Qn species, neutron broadened structure factor, and X-ray broadened structure factor of the glass structures from ReaxFF simulations were calculated and compared to evaluate the generated glass structure. Advantages and limitations of the potentials and glass forming procedures, as well as areas of further improvement, were discussed. The results show that the recently refined ReaxFF parameters through the proposed procedure enable the simulations of sodium silicate glass structures with minimal defects, which paves the way to investigate water-glass interaction mechanisms with the reactive enabled potentials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Understanding lead halide perovskites

It has been ten years since research on lead halide perovskites (LHPs) took off spectacularly and expanded into one of the most active fields today in chemistry, physics, materials science, and engineering. There is no doubt that the rapid growth of this field has been fueled by the exceptional performance of this class of materials in solar cells, light emitting devices, and other electronic, optoelectronic, and photonic devices. Such application oriented advance has been accompanied by major development in mechanistic understanding. Growing mechanistic studies on LHPs have revealed structure–property relationships including, among others, structural instability, unique defect chemistry, dynamic disorder and anharmonicity of phonons, local symmetry breaking, efficient screening of charge carriers in large polaron formation, and the Rashba effect due to spin–orbital coupling and the presence of local electric fields. This special issue collects the cutting edge of our understanding of why LHPs work and what lessons LHPs have taught us about structure and dynamics, in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Microstructure modeling of nuclear structural materials: Recent progress and future directions

Modeling and simulation of microstructures are essential to understand the complex responses and behaviors of nuclear materials in extreme environments. The needs to assess the extended life operation as well as the growing interest in accelerating nuclear materials development and qualification have stimulated the use of high-fidelity multiscale models aided by empirical and ab initio data. This paper reviews the role of various models across different length and time scales in investigating irradiation effects on microstructure evolution and degradation, in particular the embrittlement caused by radiation induced or enhanced formation of nanoscale chemical heterogeneities. The strength and limitations of these models, including classical rate theories, cluster dynamics, phase-field methods, and atomistic models informed by ab initio energies, are discussed with seminal examples. Challenges regarding the lack of thermo-kinetic data and theoretical treatments considering chemical complexities and magnetic excitations, as well as the stabilizing effect by excess point defects in nuclear structural materials are presented, along with potential solutions based on ab initio informed surrogate energy models and statistical sampling by Monte Carlo simulations. Further, the review then highlights the opportunities to leverage the advantages of different methods by establishing hybrid models by shared variables or coupled codes and applications. Finally, the review concludes with forward-looking remarks on how the use of physics-based models can aid the improvement of machine-learning models of property degradation and vice versa.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Oxygen vacancy induced by La and Fe into ZnO nanoparticles to modify ferromagnetic ordering

We reported long-range ferromagnetic interactions in La doped Zn{sub 0.95}Fe{sub 0.05}O nanoparticles that mediated through lattice defects or vacancies. Zn{sub 0.92}Fe{sub 0.05}La{sub 0.03}O (ZFLaO53) nanoparticles were synthesized by a sol–gel process. X-ray fluorescence spectrum of ZFLaO53 detects the weight percentage of Zn, Fe, La and O. X-ray diffraction shows the hexagonal Wurtzite ZnO phase. The Rietveld refinement has been used to calculate the lattice parameters and the position of Zn, Fe, La and O atoms in the Wurtzite unit cell. The average size of ZFLaO53 nanoparticles is 99 nm. The agglomeration type product due to OH ions with La results into ZnO nanoparticles than nanorods that found in pure ZnO and Zn{sub 0.95}Fe{sub 0.05}O sample. The effect of doping concentration to induce Wurtzite ZnO structure and lattice defects has been analyzed by Raman active vibrational modes. Photoluminescence spectra show an abnormal emission in both UV and visible region, and a blue shift at near band edge is formed with doping. The room temperature magnetic measurement result into weak ferromagnetism but pure ZnO is diamagnetic. However, the temperature dependent magnetic measurement using zero-field and field cooling at dc magnetizing field 500 Oe induces long-range ferromagnetic ordering. It results into antiferromagnetic Neel temperature of ZFLaO53 at around 42 K. The magnetic hysteresis is also measured at 200, 100, 50 and 10 K measurement that indicate enhancement in ferromagnetism at low temperature. Overall, the La doping into Zn{sub 0.95}Fe{sub 0.05}O results into enhanced antiferromagnetic interaction as well as lattice defects/vacancies. The role of the oxygen vacancy as the dominant defects in doped ZnO must form Bound magnetic polarons has been described. - Graphical abstract: The long-range ferromagnetic order in Zn{sub 0.92}Fe{sub 0.05}La{sub 0.03}O nanoparticles at low temperature measurements involves oxygen vacancy as the medium of magnetic interactions. - Highlights: • The La and Fe doping into ZnO nanoparticles induce defects in terms of oxygen vacancy. • The La ions in Fe substituted ZnO formed nanoparticles than nanorods. • Antiferromagnetic interactions are observed at room temperature magnetic measurement. • Rietveld analysis evaluated structural deformation in the Wurtzite ZnO lattice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Imaging Coherent Structural Dynamics with Ultrafast Electron Microscopy

Development of ultrafast electron and X-ray scattering methods has enabled direct routes to probing atomic-scale structural dynamics. This in turn has led to new insight into lattice responses to a variety of dynamic processes associated with phase transformations, electron-lattice correlations, and nanoscale mechanical motion, to name a few. Presently, the most wide-spread approaches involve using table-top, laser-driven electron-scattering chambers or femtosecond (fs) X-ray beamlines to probe dynamics in reciprocal space and, in many instances, over specimen regions that are large relative to unit-cell dimensions and discrete (atomic and nanoscale) structural and morphological defects (e.g., vacancies, line and screw dislocations, grain boundaries, interfaces, etc.). As a result, the transients monitored for relatively large-spot-size reciprocal-space measurements – typically some aspect of a Bragg reflection (intensity, position, width, shape) – may be comprised of a range of responses occurring within the probed region. To directly resolve the role of distinct morphologies and structural features on dynamics associated with the nucleation, emergence, evolution, and decay of coherent phenomena, one would ideally directly image the local, nanoscale behaviors and precisely correlate responses to the nature of the feature. Here, I will show how such effects can be directly probed with ultrafast electron microscopy (UEM). After a brief overview of the operating principles of UEM, I will discuss how we are using real-space imaging to directly visualize coherent structural dynamics in a variety of nanostructured and nanoscale materials.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Beyond MicroED: Ab Initio Structure Elucidation using 4D-STEM

Microcrystal electron diffraction (microED) has recently morphed into an increasingly mainstream technique in structural chemistry [1]. Its ability to interrogate nanocrystals orders of magnitude too small for conventional X-ray diffraction has enabled solid-state structure elucidation of several species previously considered impossible to solve using X-ray crystallography [2, 3]. Furthermore, selected area aperture-enabled microED remains thwarted by the presence of disordered, overlapping, or otherwise poorly diffracting domains, all of which routinely conspire to diminish data quality. Just as insufficient crystal size historically stymied conventional X-ray methods, these nanoscale defects frequently prohibit structure solution using classical microED.

Saha, Ambarneil↗
DOE OSTI2021

Modeling Disorder in Pyrochlores and Other Anion-Deficient Fluorite Structural Derivative Oxides

Their very flexible chemistry gives oxide materials a richness in functionality and wide technological application. A specific group of oxides that have a structure related to fluorite but with less oxygen, termed anion-deficient fluorite structural derivatives and with pyrochlores being the most notable example, has been shown to exhibit a diversity of useful properties. For example, the possibility to undergo a transition from an ordered to disordered state allows these oxides to have high radiation tolerance. Atomistic-scale calculations in the form of molecular dynamics (MD) and density functional theory (DFT) have been extensively used to understand what drives this order/disorder transition. Here we give a brief overview of how atomistic-scale calculations are utilized in modeling disorder in pyrochlores and other anion-deficient fluorite structural derivatives. We discuss the modeling process from simple point defects to completely disordered structures, the dynamics during the disordering process, and the use of mathematical models to generate ordered solid-solution configurations. We also attempt to identify the challenges in modeling short range order and discuss future directions to more comprehensive models of the disordered structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Experimental discovery of structure–property relationships in ferroelectric materials via active learning

Emergent functionalities of structural and topological defects in ferroelectric materials underpin an extremely broad spectrum of applications ranging from domain wall electronics to high dielectric and electromechanical responses. Many of these functionalities have been discovered and quantified via local scanning probe microscopy methods. However, the search has until now been based on either trial and error, or using auxiliary information such as the topography or domain wall structure to identify potential objects of interest on the basis of the intuition of operator or pre-existing hypotheses, with subsequent manual exploration. Here we report the development and implementation of a machine learning framework that actively discovers relationships between local domain structure and polarization-switching characteristics in ferroelectric materials encoded in the hysteresis loop. The hysteresis loops and their scalar descriptors such as nucleation bias, coercive bias and the hysteresis loop area (or more complex functionals of hysteresis loop shape) and corresponding uncertainties are used to guide the discovery of these relationships via automated piezoresponse force microscopy and spectroscopy experiments. As such, this approach combines the power of machine learning methods to learn the correlative relationships between high-dimensional data, as well as human-based physics insights encoded into the acquisition function. For ferroelectric materials, this automated workflow demonstrates that the discovery path and sampling points of on- and off-field hysteresis loops are largely different, indicating that on- and off-field hysteresis loops are dominated by different mechanisms. Here, the proposed approach is universal and can be applied to a broad range of modern imaging and spectroscopy methods ranging from other scanning probe microscopy modalities to electron microscopy and chemical imaging.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Development and Integration of Predictive Models for Manufacturing and Structural Performance of Carbon Fiber Composites in Automotive Applications (Final Report)

The goal of this project is to develop integrated, state-of-the-art, computational modeling tools based on an integrated computational materials engineering (ICME) methodology that are critically needed to enable structural carbon fiber (CF) applications in automobiles. These tools are designed to predict the manufacturing and structural performance of CF composites, including stochastic effects. During the first phase of the project, the manufacturing and structural performance tools, including a stochastic driver, were developed, calibrated, and validated against coupon and component level test results. For this project, from the manufacturing side, the development efforts were focused on high-pressure resin transfer molding (HP-RTM), a potentially game-changing manufacturing technology that is capable of reaching the 3-5-minute cycle time that is necessary for volume manufacturing of composites. On the structural performance side, the crashworthiness of CF structures was studied. Accordingly, computational tools were developed and validated. The resulting differences between the numerical predictions and the experimental results in the first phase of the project were required to be less than 15%. During the second phase of the project, the manufacturing and performance tools were integrated by mapping the manufacturing outcomes (e.g., fiber angles, residual stresses, degree of cure, and defects) into the structural models. Also, using the tools developed in this project, an automotive assembly currently manufactured in steel (2016 GM Malibu) was redesigned to be manufactured using advanced CF composites with the objective of comparing the performance of the CF assembly with the developed ICME model predictions. The weight, performance and cost of the CF assembly were compared with the baseline steel assembly as well. The CF underbody design was shown to be 30% lighter than the corresponding steel design. The CF underbody assembly withstood the side pole impact with less than half the intrusion for the steel assembly. Excellent correlations within 10% for both peak impact load and intrusion were observed between the numerical predictions and experimental results. Based on the cost models developed in the project, the cost increase per Kg saved was determined to be $22. The project team has prepared a total of 28 publications in various journals and conferences and broadly communicated the project results for the benefit of the composite industry. The project team has also prepared a total of 10 patent applications that were submitted to the US Patent and Trademark office.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Visualization of defect induced in-gap states in monolayer MoS 2

Atomic-scale intrinsic defects play a key role in controlling functional electronic properties of two-dimensional (2D) materials. Here, we present a low-temperature scanning–tunneling microscopy and spectroscopy investigation of a common point-defect in monolayer molybdenum disulfide (MoS 2 ). We employ a sample preparation method in which the film surface is never exposed to air so that the native dangling bonds surrounding the defects in the film are preserved. Molybdenum vacancies are identified by their three characteristic in-gap resonances by combining scanning–tunneling measurements with parallel Green’s function-based theoretical modeling. The relative energy shifts between the various in-gap states allow us to identify a relative charge difference between two of the observed vacancies. The role of the substrate on the band structure of the defective MoS 2 monolayer is unveiled. Our study highlights the effects of the substrate on the in-gap states of common defects found in MoS 2 providing a pathway in designing and optimizing 2D materials for electronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantifying redox heterogeneity in single-crystalline LiCoO 2 cathode particles

Active cathode particles are fundamental architectural units for the composite electrode of Li-ion batteries. The microstructure of the particles has a profound impact on their behavior and, consequently, on the cell-level electrochemical performance. LiCoO 2 (LCO, a dominant cathode material) is often in the form of well-shaped particles, a few micrometres in size, with good crystallinity. In contrast to secondary particles (an agglomeration of many fine primary grains), which are the other common form of battery particles populated with structural and chemical defects, it is often anticipated that good particle crystallinity leads to superior mechanical robustness and suppressed charge heterogeneity. Yet, sub-particle level charge inhomogeneity in LCO particles has been widely reported in the literature, posing a frontier challenge in this field. Herein, this topic is revisited and it is demonstrated that X-ray absorption spectra on single-crystalline particles with highly anisotropic lattice structures are sensitive to the polarization configuration of the incident X-rays, causing some degree of ambiguity in analyzing the local spectroscopic fingerprint. To tackle this issue, a methodology is developed that extracts the white-line peak energy in the X-ray absorption near-edge structure spectra as a key data attribute for representing the local state of charge in the LCO crystal. This method demonstrates significantly improved accuracy and reveals the mesoscale chemical complexity in LCO particles with better fidelity. In addition to the implications on the importance of particle engineering for LCO cathodes, the method developed herein also has significant impact on spectro-microscopic studies of single-crystalline materials at synchrotron facilities, which is broadly applicable to a wide range of scientific disciplines well beyond battery research.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Role of disorder in limiting the true multi-electron redox in ε-LiVOPO 4

Recent advances in materials syntheses have enabled ε-LiVOPO 4 to deliver capacities approaching, and in some cases exceeding the theoretical value of 305 mA h g –1 for 2Li intercalation, despite its poor electronic and ionic conductivity. However, not all of the capacity corresponds to the true electrochemical intercalation/deintercalation reactions as evidenced upon systematic tracking of V valence through combined operando and rate-dependent ex situ X-ray absorption study presented herein. Structural disorder and defects introduced in the material by high-energy ball milling impede kinetics of the high-voltage V 5+ /V 4+ redox more severely than the low-voltage V 4+ /V 3+ redox, promoting significant side reaction contributions in the high-voltage region, irrespective of cycling conditions. In conclusion, the present work emphasizes the need for nanoengineering of active materials without compromising their bulk structural integrity in order to fully utilize high-energy density of multi-electron cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2022

Atomic-Layer-Deposited Aluminum Oxide Thin Films Probed with X-ray Scattering and Compared to Molecular Dynamics and Density Functional Theory Models

A better understanding of amorphous aluminum oxide’s structure and electronic properties is obtained through combined experimental and computational approaches. Grazing incidence X-ray scattering measurements were carried out on aluminum oxide thin films grown using thermal atomic layer deposition. The corresponding pair distribution functions (PDFs) showed structures similar to previously reported PDFs of solid-state amorphous alumina and molten alumina. Structural models based on crystalline alumina polymorphs (PDFgui) and amorphous alumina (molecular dynamics, MD) were examined for structural comparisons to the experimental PDF data. Smaller MD models were optimized and verified against larger models to allow for quantum chemical electronic structure calculations. The electronic structure of the amorphous alumina models yields additional insight into the band structure and electronic defects present in amorphous alumina that are not present in crystalline samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Identifying point defects and ordering in the high-entropy layered oxide Li 1.5 MO 3-δ (M=Mn, Al, Fe, Co, Ni) for energy storage applications

High-entropy layered oxides (HELOs) represent a very promising class of next-generation battery cathodes, combining the well-studied properties of layered cathode materials such as LiCoO 2 with the chemical tunability and stability of high-entropy materials. HELO materials often form particles with complex defects and domain structures, complicating accurate characterization of structure and cation mixing. Understanding disorder and order in HELO materials is necessary for understanding their performance and utility as cathodes. Here we demonstrate the characterization of the HELO Li 1.5 MO 3-δ (M = Mn, Al, Fe, Co, Ni), wherein X-ray powder diffraction, transmission electron microscopy imaging, and electron diffraction patterns are analyzed to reveal the presence of ordering in the HELO, with imaging and diffraction simulation employed to compare experimental results to atomic modeling. Finally, without rigorous characterization at the atomic scale, important features such as defect ordering can be easily overlooked and therefore remain unconsidered when interpreting experimental results.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Computational Non-Destructive Evaluation Improving Ultrasonic Interrogation of Complex Geometry Composite Parts

Finite element simulation was employed in modeling the ultrasound (UT) pressure pulse propagation through a coupled liquid-composite medium to reproduce experimental data. From the simulation point of view, the proposed approach is challenging when there is a large simulation domain. For example, it is shown that a sub-micron wavelength of an ultrasonic wave requires a mesh size of several microns and this in turn requires significant computational resources, as well as special care in modeling. Some of the simulation results are presented considering that such modeling should reproduce experimental data for a healthy and faulty composite structure with complex geometry. Many possible experimental setups are simulated to demonstrate the non-destructive testing technique. This setup includes the generation of pressure pulse propagating through the tested composite plate and possible scattering by discontinuities (area of different impedance) that may be present in the panel. This scattered pulse together with the baseline pressure pulse generates a signature on the probe element which can be used to locate the position of defects in the structures.

modeling↗