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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Intrinsic kinetics of water-inhibited ultra-lean methane oxidation over PtPd-Mg/ θ -Al 2 O 3 catalyst

Here, this study develops intrinsic methane oxidation kinetics for ultra-lean methane conditions in the presence of water over a highly active and stable PtPd–Mg/θ-Al 2 O 3 catalyst. Comprehensive laboratory experiments were conducted over a wide range of methane concentrations (150–1200 ppm CH 4 ), water contents (1–5% H 2 O), and industrially relevant space velocities (80,000 ≤ GHSV ≤ 160,000 h -1 ). These systematic experiments informed a two-dimensional, axisymmetric, multiscale reactor model that was used to develop and validate methane oxidation kinetics under practically relevant conditions, including non-isothermal operation and high conversion regimes. Combined experimental and modeling results revealed significant intraparticle diffusion resistance and transport-induced reaction exotherm at elevated temperatures, which limited catalyst utilization despite high intrinsic activity. These transport effects were explicitly incorporated into the reactor model, enabling accurate estimation of intrinsic kinetic parameters without reliance on conventional effectiveness-factor corrections. The resulting kinetic model successfully captured both kinetically controlled and mass-transfer-limited regimes and reliably predicted CH 4 conversion across broad ranges of temperature, methane concentration, and water content

Heat and mass transfer limitations↗
DOE OSTI2020

Enhanced stability of Fe-modified CuO-ZnO-ZrO 2 -Al 2 O 3 /HZSM-5 bifunctional catalysts for dimethyl ether synthesis from CO 2 hydrogenation

In this report a series of iron (Fe) modified CuO-ZnO-ZrO 2 -Al 2 O 3 (CZZA) catalysts, with various Fe loadings, were prepared using a co-precipitation method. A bifunctional catalyst, consisting of Fe-modified CZZA and HZSM-5, was studied for dimethyl ether (DME) synthesis via CO 2 hydrogenation. The effects of Fe loading, reaction temperature, reaction pressure, space velocity, and concentrations of precursor for the synthesis of the Fe-modified CZZA catalyst on the catalytic activity of DME synthesis were investigated. Long-term stability tests showed that Fe modification of the CZZA catalyst improved the catalyst stability for DME synthesis via CO 2 hydrogenation. The activity loss, in terms of DME yield, was significantly reduced from 4.2% to 1.4% in a 100 h run of reaction, when the Fe loading amount was 0.5 (molar ratio of Fe to Cu). An analysis of hydrogen temperature programmed reduction revealed that the introduction of Fe improved the reducibility of the catalysts, due to assisted adsorption of H 2 on iron oxide. The good stability of Fe-modified CZZA catalysts in the DME formation was most likely attributed to oxygen spillover that was introduced by the addition of iron oxide. This could have inhibited the oxidation of the Cu surface and enhanced the thermal stability of copper during long-term reactions.

42 ENGINEERING↗
DOE OSTI2026

A new interatomic potential for mixed Mg-Al-Ga-In spinels

While density functional theory (DFT) has become the de facto approach for accurate simulation of materials at the atomic scale, there are many aspects of materials that are simply out of reach of DFT methods. In particular, finite temperature properties such as diffusivities, the structure and properties of grain boundaries and interfaces, and the study of defect properties in complex alloys are computationally challenging for DFT methods. Recently, a new class of spinels in which three cations order over two sublattices was discovered. In order to predict the properties of these types of structures, classical potentials are a must. Here, in this work, we derive a new classical potential for Mg-bearing spinels in which the B cations are Al, Ga, and/or In. The potential does well in describing the DFT energetics of various spinel structures as a function of chemistry and inversion. In particular, it reproduces the thermodynamically favorable MgAlGaO 4 structure while correctly predicting that neither MgAlInO 4 nor MgGaInO 4 are stable. Further, it reproduces physical trends in elastic properties as compared against experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Influence of copper content on the high temperature tensile and low cycle fatigue behavior of cast Al-Cu-Mn-Zr alloys

The relationship between low cycle fatigue (LCF) and monotonic tensile fracture strain was investigated for cast Al-Cu-Mn-Zr alloys containing 6 and 9 wt% Cu at 250 °C. The 9% Cu alloy consisted of larger size and volume fraction of brittle intermetallic grain boundary particles that fractured during tensile tests to reduce the fracture strain by 50% compared to the 6% Cu alloy. We found that LCF life was similar between the two alloys and weakly influenced by the particles. LCF life and fracture strain were poorly correlated due to the dominant influence of particles on monotonic tensile crack but not on fatigue crack.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Comparative modeling of the disregistry and Peierls stress for dissociated edge and screw dislocations in Al

Many elementary deformation processes in metals involve the motion of dislocations. The planes of glide and specific processes dislocations prefer depend heavily on their atomic core structures. Atomistic simulations are desirable for dislocation modeling but their application to even sub-micron scale problems is in general computationally costly. Accordingly, continuum-based approaches, such as the phase-field microelasticity, phase-field dislocation dynamics (PFDD), generalized Peierls–Nabarro (GPN) models, and the concurrent atomistic–continuum (CAC) method, have attracted increasing attention in the field of dislocation modeling because they well represent both short-range cores interactions and long-range stress fields of dislocations. To better understand their similarities and differences, it is useful to compare these methods in the context of benchmark simulations and predictions. In this paper, we apply the CAC method and different PFDD variants – one of them is equivalent to a GPN model – to simulate an extended (i.e., dissociated) dislocation in Al with initially pure edge or pure screw character in terms of the disregistry. CAC and discrete forms of PFDD are also employed to calculate the Peierls stress. By conducting comprehensive convergence studies, we quantify the dependence of these measures on time/grid resolution and simulation cell size. Several important but often overlooked differences between PFDD/GPN variants are clarified. In conclusion, our work sheds light on the advantages and limitations of each method, as well as the path towards enabling them to effectively model complex dislocation processes at larger length scales.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The derivation of CRSS in pure Ti and Ti-Al alloys

The work focuses on the determination of the critical resolved shear stress (CRSS) in titanium (Ti) and titanium-aluminum (Ti-Al) alloys, influenced by an array of factors such as non-symmetric fault energies and minimum energy paths, dislocation core-widths, short-range order (SRO) effects which alter the local atomic environment, and tension-compression (T-C) asymmetry affected by intermittent slip motion. To address these multifaceted complexities, an advanced theory has been developed, offering an in-depth understanding of the mechanisms underlying slip behavior. The active slip systems in these materials are basal, prismatic, and pyramidal planes, with the latter involving both $\langle$a$\rangle$ and $\langle$c + a$\rangle$ dislocations. Each slip system is characterized by distinct Wigner-Seitz cell configurations for misfit energy calculations, varying partial dislocation separation distances, and unique dislocation trajectories—all critical to precise CRSS calculations. The theoretical CRSS results were validated against a comprehensive range of experimental data, demonstrating a strong agreement and underscoring the model's efficacy.

Critical stress↗
DOE OSTI2026

High-throughput oxidation screening and down-selection of refractory high entropy alloys in the Al-Cr-Mo-Nb-Ta-Ti system

Rapid experimentation and characterization are ever-present needs in the discovery of high entropy alloys. High entropy alloy systems are difficult to survey with systematic composition sweeps using traditional synthesis methods. The number of distinct compositions in even a four-element system is experimentally intractable. Exploration of these, and higher-element systems, necessitates thermodynamic prediction coupled with an automated sample creation method and a rapid screening methodology to effectively down-select alloys with targeted properties. As a result, a high-throughput method for evaluating the oxidation performance of refractory high entropy alloys was developed and tested. The six-element system of aluminum, chromium, molybdenum, niobium, tantalum, and titanium was evaluated for single phase stability and short-duration oxidation resistance. Target compositions were initially determined via thermodynamic predictions of single-phase stability across a wide temperature range. A twenty-five-sample build plate was produced using directed energy deposition additive manufacturing. After fabrication, the twenty-five 1 cm 3 samples were heat treated and characterized for composition and phase identification. The build plate was exposed to a high temperature oxidizing environment at 1000 °C for three hours. After oxidation, the composition, morphology, and chemistry of the oxides formed were characterized. Of the twenty-five samples produced, nine exhibited a favorable oxidation response, from which a single-phase BCC alloy at a composition of Al 13 Cr 7 Mo 19 Nb 18 Ta 26 Ti 17 was identified as the alloy with the most protective oxidation coating with a thin, adherent oxide scale. Finally, the complete experimental down-selection—from machine setup to final alloy identification—required approximately 45 labor hours, demonstrating a rapid validation for alloy discovery.

Additive manufacturing↗
DOE OSTI2021

Optimization of the microstructure and mechanical properties of electron beam welded high-strength medium-entropy alloy (NiCoCr) 94 Al 3 Ti 3

For this work, the weldability and effects of subsequent heat treatment on the microstructure and mechanical properties of the medium-entropy alloy (MEA) (NiCoCr) 94 Al 3 Ti 3 have been explored using electron beam welding (EBW). It was found that EBW joints consist of a supersaturated f.c.c. matrix with coarse, asymmetric columnar grains (17.7–24 μm). The fraction of twins and Σ3 n CSL boundaries in weld joints was only 10% of that in the base metal, a value which increased to 30% after aging at 800 °C. The aging also led to improvements in the hardness, tensile strength, and work hardening rate, a result of the precipitation of a high volume fraction (0.29–0.33) of ultrafine (15–17.4 nm dia.) coherent spherical L1 2 -structured particles. The contributions of the L1 2 nanoparticles and Hall-Petch strengthening to the yield strength were estimated to be 537–573 MPa and 105–123 MPa, respectively. The MEA shows excellent weldability and, after aging, good strength (YS~1098 MPa, UTS~1368 MPa) and elongation to failure (~11%) by ductile fracture.

36 MATERIALS SCIENCE↗
DOE OSTI2020

From a conventional ferromagnetism to a frustrated magnetism: An unexpected role of Fe in Nd(Al 1-x Fe x ) 2 (x ≤ 0.2)

The structure and magnetic properties of Nd(Al 1-x Fe x ) 2 alloys with x = 0, 0.05, 0.1 and 0.2, which adopt cubic MgCu 2 -type structure with space group Fd3¯m, are studied using x-ray powder diffraction, static and dynamic magnetization, and calorimetric measurements. The lattice constant decreases linearly with increasing Fe content from 8.0106(4) Å to 7.9044(4) Å. Large thermal irreversibilities between zero-field-cooled and field-cooled conditions are observed for all substituted samples. Here, the magnetic transition temperatures exhibit a minimum for x = 0.1, and coercive fields at 2 K increase from 70 Oe for x = 0 to 6.3 kOe for x = 0.2. The absence of λ-type peak in the heat capacity data, frequency dependence of ac magnetic susceptibility, and memory effects indicate formation of a cluster-glass magnetic state when x ≥ 0.1.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnetothermal properties of Tm x Dy 1- x Al 2 ( x = 0.25, 0.50 and 0.75)

Here, we describe magnetic, thermal, and magnetocaloric properties of rare earth intermetallic compounds Tm x Dy 1-x Al 2 with 0.25, 0.5 and 0.75. Using model Hamiltonian we consider contributions of the crystalline electric field anisotropy in both Tm and Dy magnetic sublattices, disorder in exchange interactions among Tm-Tm, Dy-Dy and Tm-Dy magnetic ions, and the Zeeman effect. Employing earlier reported and new experimental measurements, we first determine a single free variable – the intersublattice magnetic exchange parameter – to properly model the temperature and magnetic field dependencies of heat capacity and magnetization, and then use the modeling results to explain the emergence of an anomalous spin reorientation transition and its influence on the magnetocaloric effect in the title compounds. Theoretical results agree with experimental data reasonably well.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multimodal Analysis of Spatially Heterogeneous Microstructural Refinement and Softening Mechanisms in Three-Pass Friction Stir Processed Al4Si Alloy

Multiple thermally and thermomechanically induced microstructural refinement mechanisms can be activated in metallic alloys when subjected to solid phase processing methods such as friction stir processing (FSP). In this work, we provide detailed descriptions of the relationship between region-specific microstructural refinement mechanisms and the variation in microhardness, through a systematic and multimodal microstructural characterization of an FSP-processed 75% cold-rolled Al-4 at.% Si model binary alloy. Spatially resolved high-energy synchrotron X-ray diffraction, electron backscattered diffraction, and scanning transmission electron microscopy were used to understand the spatially heterogeneous microstructural evolution due to FSP. Results provide insights into how mechanisms such as static recovery, static recrystallization, dynamic recovery and recrystallization, geometric and continuous dynamic recrystallization, and particle-stimulated static or dynamic grain nucleation may occur heterogeneously in the microstructure as a function of the distance from the stir zone in processed alloys, directly influencing the degree of softening. The systematic analysis of microstructures and hardness in the FSP-processed model binary alloy given in this work highlights the rich microstructural domains that can be uniquely harnessed through solid phase processing of metallic alloys.

Al4Si, Friction Stir Processing, Geometric Dynamic↗
DOE OSTI2023

Sluggish atomic dynamics in a Y-Sc-Co-Al high entropy bulk metallic glass

We present how 20 at% Sc addition affects the atomic packing and dynamics in a Y-Co-Al metallic glass (MG) and find that it greatly suppresses the dynamics of Co atoms by reducing the atomic packing difference in their surroundings. The Co atoms tending to be mobile or static depend on their nearest neighbors, i.e., possessing more Y/Y+Sc atoms but fewer Co atoms or vice versa. The X-ray absorption fine structure results confirm that Sc addition mainly changes the local environment around Co atoms, forming more Co-Co and Co-Sc pairs but significantly fewer Co-Y pairs than in the ternary counterpart, which can seriously slow the atomic dynamics and stabilize the competing phases. Our findings shed new light on the understanding of strong glass forming ability of the Sc-added Y-based high entropy MG from its local structure and dynamics and will be helpful in developing new bulk MGs.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Strength-conductivity synergy via lean alloy design: A study on novel solid stir extrusion of an Al-2Cu-0.1 Nb-0.15Zr (~wt.%) alloy

Aluminum alloys find wide applications in power and transmission cables, and electrical conductors due to their advantageous properties of high electrical conductivity, and lower cost per unit. However, the lower tensile strength compared to copper poses a challenge for the mechanical stability of aluminum-based cables. In this study, we addressed this issue by adopting a process-based alloy design approach, creating a lean alloy with a dilute composition of Al-2Cu-0.1 Nb-0.15Zr (~wt.%). Here, the alloy was processed using a friction stir based novel SolidStir® (SSE) technique, followed by low-temperature aging. The resulting aluminum wire exhibited improved strength (240 MPa) while simultaneously enhancing electrical conductivity (64%IACS). The study employed computational simulations (Thermocalc) and experimental techniques (differential scanning calorimetry and transmission electron microscopy) to thoroughly investigate the microstructure. Microstructural examinations revealed that the precipitation kinetics in SSE and SSE+aged conditions played a significant role in enhancing strength and electrical conductivity. These findings demonstrate the successful achievement of high strength and high electrical conductivity in aluminum wire through a lean alloy design approach.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hardenability and microstructural evolution of a precipitation strengthened Ni 50 Ti 21 Hf 25 Al 4 alloy

NiTi-based quaternary alloys are used in a variety of mechanical components, such as bearings, actuators, and dampers, owing to their good hardenability, wear resistance, and corrosion resistance. Additionally, one of the most notable characteristics of NiTi-based alloys is their shape memory effect and pseudoelastic properties. Connecting the macroscopic processing parameters employed in the design of new intermetallic alloys to the nanoscale structural characteristics dictating their behavior is crucial for improving their mechanical properties and expanding the spectrum of potential applications. Here, in this work, an arc melted Ni 50 Ti 21 Hf 25 Al 4 (at%) alloy was solution treated at 1050 °C followed by quenching and aging at 600 °C to investigate the effect of aging time on the microstructure and mechanical properties. Two types of nano-sized precipitates were observed and determined as face-centered orthorhombic H-phase (TiHf)Ni and L2 1 Heusler precipitates Ni 2 TiAl. The morphology and orientation of the H-phase were investigated using scanning and transmission electron microscopy (SEM and TEM), elucidating the coarsening kinetics and strengthening contribution of that phase to the intermetallic mechanical behavior. Following coarsening, the presence of Heusler nanoprecipitates was detected under overaged conditions through TEM imaging and nanobeam electron diffraction patterns. A peak hardness condition of 756 HV was achieved after 70 h of aging, indicating that the co-precipitation of H-phase and Heusler precipitates through a well-designed aging treatment can lead to optimal mechanical performance, thus elevating the alloy’s potential as a viable material for industrial applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Energy migration and scintillation kinetics in compositionally complex (Gd 1/4 Y 1/4 Tb 1/4 Lu 1/4 ) 3 Al 5 O 12 :Ce single crystal scintillator

It is well-established that compositional tuning through binary admixture can improve scintillation performance in several materials systems, including Ce-activated garnets. Although recent work on ternary or quaternary cation admixture shows promise, the impact of this increased compositional complexity on thermal stability and carrier-defect dynamics has not been addressed. Here, we investigate a compositionally complex garnet, (Gd 1/4 Y 1/4 Tb 1/4 Lu 1/4 ) 3 Al 5 O 12 :Ce (GYTLAG), grown by the Czochralski method using temperature-dependent photoluminescence (PL), PL decay, and thermoluminescence (TL). PL and PL decay measurements support a thermally activated Tb 3+ -Ce 3+ energy transfer, where Tb 3+ emission dominates below 60 K, but Ce 3+ emission increases from 20-300 K. Thermal quenching of Ce 3+ emission occurs around T 50 = 508 K, with an activation energy of 0.6 eV. TL and wavelength-resolved TL spectra from 20–500 K show that GYTLAG contains similar trap groups to LuAG but with a broader distribution of glow peaks below room temperature, possibly caused by quaternary cation mixing. A combination of dose dependence, partial cleaning and initial rise, and glow curve fitting to a first order continuous Gaussian distribution model are used to understand the contribution of electronic point defects to scintillation decay and afterglow at room temperature. Furthermore, these results inform how increased compositional complexity influences recombination dynamics in garnet scintillators.

Compositionally complex↗
DOE OSTI2023

Corrosion of Al-Fe self-pierce riveting joints with multiphysics-based modeling and experiments

Self-piercing riveting (SPR) is an extensively used joining technique to assemble dissimilar materials. However, this joining of the dissimilar materials can generate galvanic/crevice corrosion, which can drastically impact the mechanical properties and the service life of the joint. In this study, a multiphysics-based hybrid modeling approach is developed for the galvanic corrosion of the Al-Fe SPR joints, which can consider the corrosion initiation and corrosion evaluation jointly. Experimental studies are first performed to extract information regarding the corrosion initiation sites, corrosion evolution and overall corrosion induced material loss in SPR joints. The initiation information is then passed onto the multiphysics FE model thus making it a hybrid model. This model can help understand the influences of metal microstructure on the corrosion propagation while the morphology changes can also be analyzed. Using the developed hybrid modeling approach, thorough parametric studies can be performed to explore the coupled impacts of multiple corrosion factors on the corrosion behavior of the joints. The developed hybrid model is validated on the prediction of galvanic corrosion for the SPR joints by comparing with experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of Sn addition on precipitation of Al–Zn–Mg alloy at early stage of natural aging

The effect of Sn addition on the natural aging behavior of Al–Zn–Mg alloy was investigated using atom probe tomography (APT) experiments and density functional theory (DFT) calculations. The results demonstrate that Sn retards the natural aging behavior by facilitating the preferential formation of Mg–Sn clusters, which suppress the formation of Guinier-Preston zones (I) during the earliest aging stage. Quantitative solute analysis conducted by APT has suggested increasing amount of Mg–Sn clusters in Sn-contained alloy due to their high binding energy, supported by DFT calculations on the Sn.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High temperature steam oxidation dynamics of U 3 Si 2 with alloying additions: Al, Cr, and Y

Uranium silicides are considered for advanced technology reactor fuels due to their enhanced thermal conductivity and high uranium density (U 3 Si and U 3 Si 2 ) compared to traditional UO 2 . Susceptibility to oxidation and wash out, in the event of a cladding breech, could limit the potential for deployment of silicides as accident tolerant fuels. Mitigating the water reaction for U 3 Si 2 could enable its use as an accident tolerant, high uranium density fuel or as a composite fuel constituent. Reported here is the impact of alloying additions of Al, Cr and Y on the high temperature, steam oxidation response of U 3 Si 2 . In addition to the thermogravimetric response, as melted microstructures, phase compositions and post oxidation analysis are also presented. Here, the investigation shows steam oxidation dynamics are altered, from non-alloyed U 3 Si 2 , under thermally ramped conditions. However, additional alloy development of these fuel forms is necessary for further consideration as candidate accident tolerant fuels in water-cooled reactor designs.

36 MATERIALS SCIENCE↗