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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Stability of mineral-organic matter associations under varying biogeochemical conditions

It is well-recognized and documented in the literature that a considerable fraction of the soil organic matter (SOM) is associated with Fe-oxide minerals. Recent studies have also showed that the persistence of various classes of SOM may depend on soil Fe mineralogy. Other laboratory studies with model mineral-associated organic matter (MAOM) moieties, which were primarily focused on ferrihydrite, either coated or coprecipitated with natural organic matter (NOM), have suggested that the mineral phase transformation and adsorption-desorption of SOM is rather complex but appears to be largely controlled by the C/Fe ratio of the MAOM moiety and geochemical conditions. It is also clear from multiple recent studies that the nature or type of SOM (microbial vs. plant-derived) adsorbed on mineral surfaces and the rate and extent of SOM biodegradation depend on the type of mineral, and/or metal ions, that are associated with the SOM. Modeling studies that are primarily centered on achieving a better understanding of the effect of mineral type on SOM interactions with minerals and degradation are also reported. These studies have improved the understanding of the nature and stability of MAOM in soils of varying types and under different conditions, positioning researchers to better predict the properties and stabilities of organo-mineral associations in soils.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Materials data analytics for 9% Cr family steel

A materials data analytics (MDA) methodology was developed in this study to evaluate publicly available information on 9% Cr family steel and to handle nonlinear relationships and the sparsity in materials data for this alloy class. The overarching goal is to accelerate the design process as well as to reduce the time and expense associated with qualification testing of new alloys for fossil energy applications. Data entries in the analyzed data set for 82 iron–base alloy compositions, several processing parameters, and results of tensile mechanical tests selected for this study were arranged in 34 columns by 915 rows. While detailed microstructural information was not available, it is assumed that the compositional space for the 9 to 12% Cr steels is limited such that all data entries have a tempered martensitic microstructure during service. Establishing a hierarchy of first–order trends in the publicly available data requires the MDA to filter out the biases. Complexity of the phase transformations and microstructure evolution in the multicomponent alloys (using 21 chemical elements) with major influence on mechanical properties, leads to inefficiency in direct application of unbiased linear regression across the entire data space. To address the nonlinearity, analyses of tensile data were performed in composition–based clusters. Clusters corresponding to moderately frequent patterns and maximized information gain were further refined by using p–norm distance measures, matching the alloy classification groups adopted by industry. Lastly, the evolutionary method of propagating an ensemble of competing cluster–based models proved to be a viable option in dealing with scarce, multidimensional data.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High‐Resolution Electron Tomography of Ultrathin Boerdijk–Coxeter–Bernal Nanowire Enabled by Superthin Metal Surface Coating

Abstract The rapid advancement of transmission electron microscopy has resulted in revolutions in a variety of fields, including physics, chemistry, and materials science. With single‐atom resolution, 3D information of each atom in nanoparticles is revealed, while 4D electron tomography is shown to capture the atomic structural kinetics in metal nanoparticles after phase transformation. Quantitative measurements of physical and chemical properties such as chemical coordination, defects, dislocation, and local strain have been made. However, due to the incompatibility of high dose rate with other ultrathin morphologies, such as nanowires, atomic electron tomography has been primarily limited to quasi‐spherical nanoparticles. Herein, the 3D atomic structure of a complex core–shell nanowire composed of an ultrathin Boerdijk–Coxeter–Bernal (BCB) core nanowire and a noble metal thin layer shell deposited on the BCB nanowire surface is discovered. Furthermore, it is demonstrated that a new superthin noble metal layer deposition on an ultrathin BCB nanowire could mitigate electron beam damage using an in situ transmission electron microscope and atomic resolution electron tomography. The colloidal coating method developed for electron tomography can be broadly applied to protect the ultrathin nanomaterials from electron beam damage, benefiting both the advanced material characterizations and enabling fundamental in situ mechanistic studies.

Song, Xiaohui↗
DOE OSTI2025

Anionic‐Based Layered Oxide Cathodes with High Electrochemical Performance through Dual‐Site Substitutions for Sodium‐Ion Batteries

Mn-rich layered oxide cathodes with anionic redox promise high energy density for sodium-ion batteries (SIBs) due to ultra-high capacity derived from both Mn and O redox couples. Nevertheless, instability of the reactions that lead to poor electrochemical stability hinders the cathodes from practical applications. Here, the Al and Zn dual-site substitution strategy is proposed to enhance electrochemical performance. Here, the designed cathode, Na 0.73 Zn 0.03 Li 0.25 Mn 0.76 Al 0.01 O 2 (AlZn), delivers a high discharge capacity of 242 mAh g −1 with an impressive rate capability (162 mAh g −1 at 1000 mA g −1 ) and excellent capacity retention (89.69% over 150 cycles). In addition, full-cell SIB based on AlZn coupled with hard carbon exhibits a high energy density of 317 Wh kg −1 (based on both cathode and anode mass) and a reasonable capacity retention of 80.8% after 250 cycles. Revealed by advanced investigations, the synergy of robust Al–O in TM layers and O–Zn–O pillars in Na layers helps alleviate severe inactive spinel/rock-salt phase transformation and intragranular cracks in the AlZn cathode. This consequently leads to greatly enhanced electrochemical performance over the pristine cathode. This work provides insight into improving electrochemical properties of anionic-redox-based layered oxides by Al/Zn co-substitutions toward high-energy SIBs.

25 ENERGY STORAGE↗
DOE OSTI2023

Austenite Formation and Manganese Partitioning during Double Soaking of an Ultralow Carbon Medium‐Manganese Steel

Double soaking (DS) is a thermal processing route intended to produce austenite–martensite microstructures in steels containing austenite‐stabilizing additions and consists of intercritical annealing (primary soaking), followed by heating and brief isothermal holding at an increased temperature (secondary soaking), and quenching. Herein, experimental dilatometry during DS of a medium‐manganese (Mn) steel with nominally 7 wt% Mn and an ultralow residual carbon concentration, in combination with phase‐field simulations of austenite formation during secondary soaking, is presented. The feasibility of maintaining heterogeneous Mn distributions during DS is demonstrated and insight is provided on the effects of the secondary soaking temperature and prior Mn distribution on the ferrite‐to‐austenite phase transformation during the secondary soaking portion of the DS treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structure of Shock Waves and Inelasticity in Shock-Compressed Cemented Tungsten Carbides

In this study, shock wave experiments are conducted on General Carbide cemented tungsten carbide with 3.7wt.% cobalt binder to determine its shock-induced compression behavior up to 100 GPa. The measured wave profiles indicate the cemented tungsten carbide to undergo elastic-plastic deformation during shock compression. A three-stage particle velocity profile is observed in the experiments -- an initial elastic-rise to the Hugoniot Elastic Limit (HEL), an elastic-plastic ramp indicating substantial post-yield hardening, and finally a rise to the peak shocked Hugoniot state. The results of the experiments are used to determine the HEL, the shock velocity (U s ) vs. particle velocity (u p ) Hugoniot relation, and the longitudinal stress (σ x ) vs. specific volume (V) curve for the samples. The HEL of the material was determined to lie between 4.41 GPa and 4.58 GPa. The U s - u p relation was determined to be U s = 4.97 + 1. 457u p for particle velocities greater than 0.75 km/s. The measured plastic shock velocities for particle velocities less than 0.7 km/s were found to be larger than those predicted using the linear U s - u p Hugoniot relationship, indicating the cemented WC samples to preserve substantial shear strength in the post-yield deformation region. No phase transformation was observed up to 100 GPa.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Advances in the Application of Lasers in Materials Science, Chapter 5, Insights into Laser-Materials Interaction Through Modeling on Atomic and Macroscopic Scales

Computer simulations and theoretical analysis of laser-materials interactions are playing an increasingly important role in the advancement of modern laser technologies and broadening the range of laser applications. In this chapter, we first provide an overview of the current understanding of the laser coupling and transient variation of optical properties in metals, semiconductors and dielectrics, with the focus on the practical implications on the energy deposition and distribution in the irradiated targets. The continuum-level modeling of the dynamic evolution of laser-induced stresses, nonequilibrium phase transformations, and material redistribution within the laser spot are then discussed, and the need for the physical insights into the mechanisms and kinetics of highly nonequilibrium processes triggered by the laser excitation is highlighted. The physical insights can be provided by atomistic modeling, and several examples are discussed where large-scale molecular dynamics simulations are used for investigation of the mechanisms of the generation of crystal defects (vacancies, interstitials, dislocations, and twin boundaries) and the material redistribution responsible for the formation of laser-induced periodic surface structures in the single-pulse ablative regime. The need for the integrated computational approach fully accounting for the strong coupling between processes occurring at different time- and length-scales is highlighted.

Shugaev, Maxim V.↗
DOE OSTI2021

Thermodynamics and kinetics of precipitation and austenite reversion during aging of Ti-free grade 300 maraging steel manufactured by laser powder bed fusion (LPBF)

Austenite reversion and intermetallic precipitation are two key phase transformations in maraging steels which determine the strength and ductility. Usually, an optimum aging temperature/time is determined using trial and error approach with inputs from thermodynamic databases and a-posteriori microscopy/hardness evaluations. In this study, a thermo-kinetic model is developed to predict the precipitation and austenite reversion kinetics during various post-fabrication heat treatments in a Ti-free variant of grade 300 maraging steel manufactured using laser powder bed fusion. The thermo-kinetic model was based on the principles of Scheil solidification and the classical nucleation theory. The predictions from the thermo-kinetic model were verified using suitable microscopy techniques, and the results from the thermo-kinetic model agree well with the experimental measurements. Overall, results highlight the fact that an Integrated Computational Materials Engineering approach can be used to predict the precipitation and austenite reversion kinetics, and be used as an input for an efficient design of heat treatments for achieving optimum mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Virtual diffraction simulations using the quasi-coarse-grained dynamics method to understand and interpret plasticity contributions during in situ shock experiments

The dynamic deformation response of metallic materials has contributions from dislocations, deformation twinning, and plastic deformation. The current state-of-art techniques can detail the complex mechanistic history of deformation modes under shock loading in real-time using in situ X-ray diffraction (XRD). However, the capability of these experiments to unravel plasticity contributions is challenging due to limitations in interpreting results and the lack of validation from atomistic simulations. Molecular dynamics (MD) simulations can successfully capture various deformation modes in metals and complement experiments using simulated diffractograms at various stages of evolution. However, the difference in length and time scales of MD simulations and experiments is a substantial obstacle in completing and interpreting in situ diffractograms. Therefore, the existing modeling methods require various approximations to model defect evolution and interaction at the mesoscales. However, while using approximations to correlate the peak broadening behavior to the density of dislocations or the shifts/splitting due to the presence of twins, the interpretations of the plasticity contributions from diffractograms are non-trivial, especially when multiple modes of deformation may be operating. This viewpoint discusses combining a mesoscale modeling method called quasi-coarse-grained dynamics and virtual XRD to characterize the plasticity contributions in BCC metals from slip, twinning, and phase transformation behavior. Furthermore, the combined approach shows promise in bridging the mesoscale gap between the capabilities of atomic-scale simulations and in situ experiments to characterize the dynamic deformation of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structural, Magnetic, and Photoluminescence Properties of BiFeO{sub 3}: Er-Doped Nanoparticles Prepared by Sol-Gel Technique

A simple sol-gel technique is used to synthesize zero-dimensional pure and Er-doped BiFeO{sub 3} (BFO) nanoparticles. The effect of Er dopant on morphology, structure, optical, magnetic, and photoluminescence properties of single-phase BFO was studied. X-ray diffraction (XRD) studies reveal that the structural phase transformation is noticed from rhombohedral to orthorhombic with substitution of Er to pure BFO. From scanning electron microscopy (SEM) and transmission electron microscopy (TEM), morphology of the synthesized samples were spherical in shape. Agglomeration and particle size reduced with substitution of Er, particle size is around ∼ 30 nm. Energy-dispersive analysis of X-ray (EDAX) spectra confirms the presence of selective elements in synthesized samples. Fourier transform infrared spectra (FTIR) confirms that all the bonds strongly correspond to BFO. The substitution of Er in BFO nanoparticles also demonstrates a strong reduction in optical band-gap energy compared with pure BFO. Magnetization studies were carried out by using vibrating sample magnetometer (VSM), and the saturation magnetization increases with increasing substitution of Er. A photoluminescence (PL) spectrum reveals that the substitution of Er suppressed the recombination of electron-hole pairs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

A Planar Biaxial Experiment Platform for In Situ High-Energy Diffraction Studies

In this work, an experimental platform for multiscale studies of materials subjected to plane stress loads is presented. Specifically, a planar biaxial mechanical load frame with four independent hydraulic actuators capable of applying arbitrary loading paths and ratios of tension and compression was designed and built for in situ diffraction experimentation. The load frame is integrated for use at the Argonne National Laboratory Advanced Photon Source (APS) synchrotron, Sector 1, 1-ID-E endstation and the Los Alamos Neutron Science Center (LANSCE) spallation neutron source, Spectrometer for Materials Research at Temperature and Stress (SMARTS) instrument. Cruciform specimen geometries were designed to experience loading ratios in the gauges commensurate with those applied at the grips, and to minimize interference with diffracted X-rays and neutrons. The finite element models used to design the cruciform specimen geometries were experimentally validated using stereo digital image correlation measurements. This complete planar biaxial in situ diffraction platform provides a new capability for studying multiaxial micromechanics of crystalline materials (e.g., elastic, slip, twinning, phase transformation) and their dependencies on grain size, location, texture, and neighborhood characteristics. The coupling with far-field high energy diffraction microscopy (ff-HEDM) for grain-by-grain measurements provides an additional benefit; provided crystal elastic constants of a material are known, it enables the direct measurement of local and average stress tensors in the gauge sections of cruciform specimens, resolving a long outstanding challenge of planar biaxial mechanical testing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A Review of Medium-Mn, Low-Density Steels for Transportation Applications

Low-density steels constitute a broad and complex alloy space (Fe–Mn–Al–C) suitable for a variety of applications. In particular, there has been growing interest in duplex (ferrite + austenite) or multiphase (+ martensite, carbides) low-density steels as a lightweight, advanced high-strength steel (AHSS) for vehicle applications, spurred by extensive decarbonization efforts. Medium-Mn (med-Mn) (3 to 12 wt pct) steels with 3.5 to 10 wt pct Al additions have decreased densities, presenting an interesting opportunity for high-specific strength, intrusion-resistant, and energy-absorbing sheet components with reduced alloying contents compared to high-Mn grades like austenitic Fe–Mn–Al–C or twinning-induced plasticity steels. Compared to leaner med-Mn steels, the physical metallurgy of med-Mn, low-density steels (MMLS) is complex and distinguished by increased δ-ferrite fractions and austenite stacking fault energies, decreased martensite start temperatures, and modified phase transformation windows. Mechanical properties of MMLS are comparable to 3rd generation AHSS, attributable to the unique, multiphase microstructures, and the array of strengthening mechanisms that can be accessed. Despite this, challenges and unknowns remain with respect to their industrial implementation, and new processing routes may need to be developed. Here, this review aims to highlight the composition effects, processing methods, microstructural evolution, deformation behavior, and application properties geared toward manufacturing and performance, altogether assessing the potential of MMLS for transportation applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effects of Nucleus Density and Dendritic Growth Influenced by Ti and Nb on Solidification Structure of Fe-18 Pct Cr Ferritic Stainless Steel

The effects of nucleus density and dendritic growth influenced by Ti and Nb on the solidification structure of Fe-18 pct Cr ferritic stainless steel (FSS) ingots were investigated. The equiaxed zone ratios (EZR) were 8.5, 28.8, 67.5, and 57.3 pct in the blank, Nb-bearing, Ti-bearing, and Ti-Nb-bearing FSS ingots, respectively. The grain size was the smallest in the Ti-Nb-bearing ingot. Silicon oxide was present in the blank sample and Nb-bearing ingot, but the complex nuclei that were composed of TiO{sub x}-Ti(C, N) and TiO{sub x}-(Ti, Nb){sub x}(C, N){sub y} existed in the Ti-bearing and Ti-Nb-bearing ingots, respectively. The bulk density of the complex nucleus decreased by 70 pct when the Ti content decreased from 0.16 to 0.14 mass pct. Thermodynamic calculations indicate that the phase transformation from Ti{sub 3}O{sub 5} to Ti{sub 2}O{sub 3} was delayed in the ingot with a lower Ti content and that the Ti{sub 2}O{sub 3} shows more potential for TiN nucleation compared with Ti{sub 3}O{sub 5} according to the disregistry theory. The increased EZR mechanism was illustrated by a cellular-automaton–finite-element method with actual distribution statistics of the complex nucleus and dendritic-growth-kinetic analysis. The heterogeneous nucleation effect of the complex nucleus by Ti addition and the variations in dendritic-growth kinetics by Ti and Nb contribute to the EZR increase of FSS.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Low-Pressure Diffusion Bonding of Vanadium to Commercially Pure Titanium and Ti-6Al-4V

Modern technology increasingly requires components to be made from specific high-performance materials. To support complex multi-metal structures, a variety of techniques are required to join dissimilar metal parts with precise shapes. This study evaluates vacuum diffusion bonding as a method for joining titanium and vanadium, focusing on both pure titanium and the common alloy Ti-6Al-4V. We employ modest pressure provided by a weight and simple surface preparation to simulate the most commercially applicable process. Here, we show that Ti-6Al-4V alloy bonds readily to V, forming a continuous, clearly defined interdiffusion layer with predictable kinetics. Conversely, commercially pure Ti forms a crack-prone bond with V that fails to improve at higher bonding temperatures or longer times. We attribute this failure to the concentration of stress caused by the ß-to-α phase transformation in Ti. The contrasting bonding efficacy between pure Ti and the alloy provides insight into the crystallographic interactions that occur at the interface during bonding and cooling. These results provide surprising insight into a new method for bonding Ti alloys to V and possibly other metals that share the body-centered cubic crystal structure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A General Materials Data Science Framework for Quantitative 2D Analysis of Particle Growth from Image Sequences

Abstract Phase transformations are a challenging problem in materials science, which lead to changes in properties and may impact performance of material systems in various applications. We introduce a general framework for the analysis of particle growth kinetics by utilizing concepts from machine learning and graph theory. As a model system, we use image sequences of atomic force microscopy showing the crystallization of an amorphous fluoroelastomer film. To identify crystalline particles in an amorphous matrix and track the temporal evolution of the particle dispersion, we have developed quantitative methods of 2D analysis. 700 image sequences were analyzed using a neural network architecture, achieving 0.97 pixel-wise classification accuracy as a measure of the correctly classified pixels. The growth kinetics of isolated and impinged particles were tracked throughout time using these image sequences. The relationship between image sequences and spatiotemporal graph representations was explored to identify the proximity of crystallites from each other. The framework enables the analysis of all image sequences without the requirement of sampling for specific particles or timesteps for various materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Control of High-Temperature Static and Transient Thermomechanical Behavior of SiMo Ductile Iron by Al Alloying

Abstract Silicon and molybdenum ( SiMo ) ductile iron is commonly used for exhaust manifolds because these components experience thermal cycling in oxidizing environment, which requires resistance to fatigue during transient thermomechanical loads. Previous studies have demonstrated that alloying elements, such as Al , to SiMo ductile iron reduces the amount of surface degradation during static high-temperature exposure. However, deterioration of sphericity of the graphite nodules and a decrease in ductility could affect the tendency of cracking during thermal cycling. In this article, the effect of Al alloying on static and transient thermomechanical behavior of SiMo ductile iron was investigated to optimize the amount of Al alloying. A thermodynamic approach was used to confirm the effect of the Al alloying on the phase transformations in two SiMo cast irons, alloyed by 1.8% Al and 3% Al . These two alloys were cast in a laboratory along with the baseline SiMo ductile iron. Several experimental methods were used to evaluate the dimensional stability, physical properties, static oxidation, and failure resistance during constrained thermal cycling testing to compare their high-temperature capability. Experimental results verified that Al alloying increases the temperature range and decreases volume change during eutectoid transformation, which together with enhancement of oxidation protection improved the dimensional stability. Thermocycling tests showed that the number of cycles to failure depends on the amount of Al alloying and the applied high-temperature exposure during each cycle. SEM/EDX, high-resolution TEM and µCT analysis were used to verify the mechanism resulting from the Al alloying protection. It was shown that an optimal level of Al alloying for balancing oxidation and thermal cracking resistance depends on thermomechanical conditions of application.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Local lattice distortion mediated formation of stacking faults in Mg alloys

Long periodic stacking ordered phases (LPSOs), consisting of various configurations of stacking faults, play an important role in developing ultrastrong Mg alloys with moderate ductility. However, their formation mechanisms are far from clear as no apparent defects are introduced during their formation as it is commonly believed that stacking faults are induced by defects. Here, we present the atomic and electronic basis for lattice-distortion-mediated formation of stacking faults, i.e., localized face-centredcubic (FCC) structures, within a Mg-Zn-Y alloy with a hexagonal close-packed (HCP) structure. The atomic motion trajectories from ab-initio molecular dynamic simulations show that the Mg atoms occupying the nearest neighbour positions of Zn and Y solute atoms undergo a local HCP-to-FCC transition. It is revealed that a local lattice distortion caused by the solute atoms enables the Mg atoms to move and rearrange into a local FCC configuration, which is validated by high resolution scanning transmission microscopy and in-situ synchrotron X-ray diffraction. Our simulations provide profound insight into the formation mechanism of stacking faults in HCP Mg and their physical nature of phase transformations. This is not only critically important because conventional defects, such as dislocations and vacancies, are important to deformation for Mg and its alloys, but also because they serve as a potential new approach to the design of advanced Mg alloys when defects could be used to facilitate

36 MATERIALS SCIENCE↗