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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 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Validation Data for Benchmarking Wire Arc Additive Manufacturing Process Simulations

Residual stresses cause geometric distortion and affect mechanical performance of additively manufactured structures, yet they are notoriously difficult to assess and predict. Distortion (warpage) can drive parts outside dimensional tolerance limits, leading to part rejection or rework. For parts that meet tolerance, locked-in residual stress fields can affect structural integrity during operation, particularly subcritical cracking by fatigue, creep, or corrosion. This work develops benchmark data for a common additive manufacturing process (Wire Arc Additive Manufacturing) that can be applied for calibration and validation of physical process models that predict residual stress fields. The work includes design of two different samples of differing geometry, detailed manufacturing records for a set of physical samples, and an extensive set of residual stress measurement data developed using two diverse techniques (the contour method and neutron diffraction). An initial application of the work is also reported, where a modeling challenge was issued to secure residual stress model predictions from two independent laboratories that were blind to residual stress measurement data. These initial blind residual stress predictions show significant discrepancies relative to the measurement data, illustrating the potential value of the underlying validation data. An open repository for this work, including the sample designs, manufacturing process records, and the residual stress data, is also provided for future application in non-blind validation efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystallographic orientation-dependent strain hardening in a precipitation-strengthened Al-Cu alloy

While the strengthening of Al-Cu alloys due to precipitation has been extensively studied, the effect of crystallographic orientation of the matrix and precipitates, as well as precipitate morphology, on the strain hardening behavior is not well understood. In this paper, we investigate this effect with in situ neutron diffraction during deformation of an Al-Cu alloy (206) after multiple aging treatments. Precipitate-dislocation interactions were found to change from precipitate shearing for microstructures predominantly containing GPI and θ" precipitates to Orowan looping for microstructures with primarily θ' and θ precipitates. Notably, significant anisotropy in strain hardening behavior was observed when θ' precipitates were present, which was attributed to crystallographic orientation dependent load transfer from the Al matrix to the θ' precipitates. The anisotropic load transfer is hypothesized to be caused by the extent of rotation of high aspect-ratio θ' precipitates, owing to dislocations looping around them during plastic deformation of the matrix. Predictions from an analytical model describing the anisotropic magnitude of load transfer from precipitate rotation agree well with experimental results, successfully validating the precipitate rotation hypothesis and explaining the anisotropic strain hardening behavior. This model allows for the prediction of stresses separately in the precipitate and matrix phases as a function of crystallographic orientation, only given the bulk mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Disorder-order transformation in Fe-50%Co fabricated via laser powder bed fusion

Fe-Co alloys are an important class of soft magnetic materials that often pose challenges in their fabrication because of the brittle B2-ordered phase. We show that laser beam powder bed fusion (PBF-LB), owing to its rapid cooling rates, offers an avenue for the fabrication of these alloys by suppressing the disorder →order phase transformation at room temperature. We use neutron diffraction to understand the phase transformations in a Fe-50%Co alloy fabricated via PBF-LB. We report that the disorder→order phase transformation in this alloy occurs concurrently via homogeneous ordering and classical nucleation and growth.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Controlling the extent of atomic ordering in intermetallic alloys through additive manufacturing

Control of the atomic structure, as measured by the extent of the embrittling B2 chemically ordered phase, is demonstrated in intermetallic alloys through additive manufacturing (AM) and characterized using high fidelity neutron diffraction. As a layer-by-layer rapid solidification process, AM was employed to suppress the extent of chemically ordered B2 phases in a soft ferromagnetic Fe-Co alloy, as a model material system of interest to electromagnetic applications. The extent of atomic ordering was found to be insensitive to the spatial location within specimens and insinuates that the thermal conditions within only a few AM layers were most influential in controlling the microstructure, in agreement with the predictions from a thermal model for welding. Analysis of process parameter effects on ordering found that suppression of B2 phase was the result of an increased average cooling rate during processing. AM processing parameters, namely interlayer interval time and build velocity, were used to systematically control the relative fraction of ordered B2 phase in specimens from 0.49 to 0.72. Hardness of AM specimens was more than 150% higher than conventionally processed bulk material. Implications for tailoring microstructures of intermetallic alloys are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Consumable development to tailor residual stress in parts fabricated using directed energy deposition processes

Distortion and residual stresses are major challenges that limit the ability to fabricate large scale structures using Additive Manufacturing (AM). Researchers worldwide are evaluating techniques to induce compressive residual stress in the parts via intermittent rolling. While reasonable success has been documented, the idea of lowering the martensite start temperature to induce compressive stresses has not been evaluated in the context of AM, despite demonstrated success by the welding community. This study validates the hypothesis that, by a proper selection of materials and process parameters, one may effectively reduce distortion and induce a compressive residual stress in AM parts. Using neutron diffraction to measure residual stresses in parts, we demonstrate that, in addition to selection of the correct materials, the inter pass temperature plays a major role in controlling the residual stress evolution. The observations relating to the residual stresses are rationalized based on a microstructural evolution in these samples. Based on this preliminary study, a strategy to fabricate large structures with minimal distortion and residual stress is outlined.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Texture evolution as a function of scan strategy and build height in electron beam melted Ti-6Al-4V

Metal additive manufacturing (AM) enables customizable, on-demand parts, allowing for new designs and improved engineering performance. Yet, the ability to control AM metal alloy microstructures (i.e., grain morphology, crystallographic texture, and phase content) is lacking. Furthermore, this work performs corroborative neutron diffraction and large-scale electron backscatter diffraction (EBSD) measurements to assess crystallographic texture in electron beam melted (EBM) Ti-6Al-4V as a function of scan strategy and build height. Texture components for one raster and two spot melt scan strategies were evaluated using a triclinic specimen symmetry to capture all possible texture components, which were found to be considerably different than previously reported values from studies employing orthotropic specimen symmetry. This finding highlights the importance of a standard method and best practice for assessing textures produced by AM.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Infrared triggered dwell and active cooling thermal control effects on microstructural uniformity in DED

Directed Energy Deposition (DED) offers rapid large scale fabrication, but difficulty in delivering consistent microstructures and properties hinders the use of DED fabricated components in safety or performance critical applications. Variability stems from the complex thermal cycles generated by the toolpath used to print the required geometry. Several practical methods have become established in DED to regulate overheating, such as active cooling of the baseplate structure or the use of an infrared camera to inject interlayer pauses to ensure the top layer of the component cools to a set temperature, which have been shown to affect microstructure. However, no critical assessment has been performed as to how effective these controls are in promoting microstructural uniformity in the context of complex layer timing commonly generated by non-prismatic geometries. Here we show how controls influence the thermal field, phase transformations, and dynamic annealing of a low-temperature transformation steel using infrared imaging and operando neutron diffraction. Counterintuitively, common thermal homogenization process controls can reduce microstructural uniformity because these approaches stabilize peak temperature while overlooking temperatures near the solid-state phase transformation fronts. Instead, the cyclic reheating induces spatially-variant dynamically annealed regions which can be modulated via control parameters. We show that these controls have spatially linked effects centimeters away from the active weld, which implies that microstructure control must co-optimize thermal input across many subsequent layers. In conclusion, our results demonstrate the pressing need for higher order controls that integrate predictive elements of simulation data to stabilize printed properties for future qualification of DED components.

Directed energy deposition↗
DOE OSTI2021

Predicting CaO-(MgO)-Al2O3-SiO2 glass reactivity in alkaline environments from force field molecular dynamics simulations

In this investigation, force field-based molecular dynamics (MD) simulations have been employed to generate detailed structural representations for a range of amorphous quaternary CaO-MgO-Al{sub 2}O{sub 3}-SiO{sub 2} (CMAS) and ternary CaO-Al{sub 2}O{sub 3}-SiO{sub 2} (CAS) glasses. Comparison of the simulation results with select experimental X-ray and neutron total scattering and literature data reveals that the MD-generated structures have captured the key structural features of these CMAS and CAS glasses. Based on the MD-generated structural representations, we have developed two structural descriptors, specifically (i) average metal oxide dissociation energy (AMODE) and (ii) average self-diffusion coefficient (ASDC) of all the atoms at melting. Both structural descriptors are seen to more accurately predict the relative glass reactivity than the commonly used degree of depolymerization parameter, especially for the eight synthetic CAS glasses that span a wide compositional range. Hence these descriptors hold great promise for predicting CMAS and CAS glass reactivity in alkaline environments from compositional information.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enhanced steam oxidation resistance of uranium nitride nuclear fuel pellets

Here, the steam oxidation resistance of UN and UN-(20 vol%)ZrN fuel pellets is evaluated to enhance understanding of steam corrosion mechanisms in advanced nuclear fuel materials. In situ neutron diffraction shows the modified UN fuel pellets form a (U 0.77 ,Zr 0.23 )N solid-solution and the sole crystalline oxidation product detected in bulk is (U 0.77 ,Zr 0.23 )O 2 . U 2 N 3 is not detected in significant quantities during the steam oxidation of UN or (U 0.77 ,Zr 0.23 )N and stable lattice parameters show that hydriding does not take place. Steam oxidation rates, obtained via sequential Rietveld refinement show how (U 0.77 ,Zr 0.23 )N has a higher activation energy (79 ± 1 kJmol -1 vs. 50 ± 5 kJmol -1 ), higher onset temperature (430 °C vs. 400 °C) and slower reaction rates for steam oxidation up to 616 °C, than pure UN. Throughout, both UN and (U 0.77 ,Zr 0.23 )N exhibit linear (non-protective) oxidation kinetics, signifying that degradation of the fuel pellets is caused by the evolution of gaseous products at the interface followed by oxide scale spallation. This quantitative and mechanistic understanding of material degradation enables better defined operating regimes and points towards (U,Zr)N solid solutions as a promising strategy for the design of advanced nuclear fuel materials with enhanced steam corrosion resistance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Measurement-driven, model-based estimation of residual stress and its effects on fatigue crack growth. Part 1: Validation of an eigenstrain model

The objective of this paper is to validate a measurement-driven, model-based approach to estimate residual stress (RS) in samples machined from quenched aluminum stock. Model input is derived from measurement of RS in the parent stock. Validation is performed for prismatic T-sections removed from bars at different locations. We find RS predicted agrees with RS measured, by contour and neutron diffraction methods, with root-mean-square model-measurement difference of 22 MPa. Follow-on work (in Part 2) applies the RS estimation to samples representative of aircraft structures and examines the effects of RS on fatigue crack growth in the RS-bearing samples.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Investigating the relationship between radial pre-stress magnitude and ballistic projectile dwell in heavy confined ceramic targets

A series of bare silicon carbide ceramic armour disks were manufactured with high-strength steel containment to induce varying magnitudes of radial pre-stress. The induced radial stresses, ranging from 0 to 900 MPa, were measured via neutron diffraction and verified by comparison with numerical calculations. Four targets of each configuration, referred to as slip-fit, moderate pre-stress, and high pre-stress, were subject to ballistic testing with hemispherical-nose, tungsten heavy alloy long rod projectiles to determine the interface defeat transition velocity. In-situ diagnostics were unsuccessful in aiding the identification of interface defeat, necessitating a reliance on post-mortem assessment. A transition velocity of approx. 1000 m/s was identified for the unstressed target, increasing to approx. 1200 m/s for the pre-stressed configurations. No performance effect was discernible between the moderate (372 MPa) and high (899 MPa) pre-stress configurations, suggesting that an optimal performance may be achieved for lower pre-stress levels (i.e., <372 MPa). Additionally, the test results were compared with four semi-analytical predictions of interface defeat performance and good agreement was found, albeit with significant range in the model predictions.

42 ENGINEERING↗
DOE OSTI2023

Microstructure characterization and elastic-plastic self-consistent simulation studies of anisotropic deformation of β -tin

Uniaxial compression tests of 99.9% pure polycrystalline $β$-tin (Sn) were conducted at various strain rates (10 -3 /s, 10 -1 /s and 1/s) and temperatures (294 K and 193 K) to understand the effects of these variables on the stress–strain response, microstructure evolution, and stress relaxation behavior. Multiple Sn specimens were subjected to complex compressive loading/unloading/reloading paths at different strain rates. Specimens initially compressed at higher strain rates showed strain rate-dependent texture evolution and more pronounced relaxation upon reloading, as compared to those pre-strained at lower rates at room temperature (RT). Compression tests conducted at low temperature (193 K) revealed increased strength, similar to the enhanced strength observed when the strain rate was increased at RT. Neutron diffraction was employed to characterize the initial and final bulk textures of the RT specimens. Electron backscatter diffraction was utilized to examine the crystallographic grain orientation and morphology, thereby identifying the signatures of dislocation-mediated deformation, grain refinement, recrystallization, and twinning behaviors. Elastic-plastic self-consistent simulations were performed to investigate the deformation modes responsible for the strain rate-dependent macroscopic stress–strain response and texture evolution. Effects of crystallographic orientation on stress relaxation behavior was also examined. In conclusion, the model predictions are in reasonable agreement with experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Adaptively remeshed multiphysical modeling of resistance forge welding with experimental validation of residual stress fields and measurement processes

Welding processes used in the production of pressure vessels impart residual stresses in the manufactured component. Computational modeling is critical to predicting these residual stress fields and understanding how they interact with notches and flaws to impact pressure vessel durability. Here, in this work, we present a finite element model for a resistance forge weld and validate it using laboratory measurements. Extensive microstructural changes, near-melt temperatures, and large localized deformations along the weld interface pose significant challenges to Lagrangian finite element modeling. The proposed modeling approach overcomes these roadblocks in order to provide a high-fidelity simulation that can predict the residual stress state in the manufactured pressure vessel; a rich microstructural constitutive model accounts for material recrystallization dynamics, a frictional-to-tied contact model is coordinated with the constitutive model to represent interfacial bonding, and adaptive remeshing is employed to alleviate severe mesh distortion. An interrupted-weld approach is applied to the simulation to facilitate comparison to displacement measures. Several techniques are employed for residual stress measurement in order to validate the finite element model: neutron diffraction, the contour method, and the slitting method. Model-measurement comparisons are supplemented with detailed simulations that reflect the configurations of the residual-stress measurement processes themselves. The model results show general agreement with experimental measurements, and we observe some similarities in the features around the weld region. Factors that contribute to model-measurement differences are identified. Finally, we conclude with some discussion of the model development and residual stress measurement strategies, including how to best leverage the efforts put forth here for other weld problems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Modification of magnetic ground state in Tb 2 Ni 0.90 Si 2.94 by thermal annealing

In this work, we have investigated the thermal annealing effect on the physical properties of an AlB 2 -type ternary intermetallic compound, Tb 2 Ni 0.90 Si 2.94 , that undergoes spin freezing behaviour coexisting with spatially limited antiferromagnetic phase below 9.9 K in as-cast form. Thermal annealing effect is found to result in considerable changes in the magnetic ground state properties of the system. Though only one magnetic transition around 9.9 K is observed for as-cast compound, the annealed sample exhibits two distinct magnetic transitions; one around T N ~ 13.5 K and another around T f ~ 4 K. The magnetization measurements and zero field neutron diffraction study reveal that the high temperature transition is antiferromagnetic type, though of limited correlation length, while the low temperature transition corresponds to spin freezing behaviour. The ac susceptibility and heat capacity studies also confirm the existence of frustrated cluster glass state at lower temperature than the antiferromagnetic ordering temperature. Additionally, ac susceptibility data exhibits signature of an additional peak in the even lower temperature region (at 2.2 K for zero frequency) that tends to shift in opposite direction with frequency in contrast to that observed for conventional glassy transitions. The change in intrinsic local structural disorder of Ni and Si ions associated with annealing has been argued to be responsible for the different magnetic behaviour in as-cast and annealed samples.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning magnetism classifiers from atomic coordinates

The determination of magnetic structure poses a long-standing challenge in condensed matter physics and materials science. Experimental techniques such as neutron diffraction are resource-limited and require complex structure refinement protocols, while computational approaches such as first-principles density functional theory (DFT) need additional semi-empirical correction, and reliable prediction is still largely limited to collinear magnetism. Here, we present a machine learning model that aims to classify the magnetic structure by inputting atomic coordinates containing transition metal and rare earth elements. By building a Euclidean equivariant neural network that preserves the crystallographic symmetry, the magnetic structure (ferromagnetic, antiferromagnetic, and nonmagnetic) and magnetic propagation vector (zero or non-zero) can be predicted with an average accuracy of 77.8% and 73.6%. In particular, a 91% accuracy is reached when predicting no magnetic ordering even if the structure contains magneticelement(s). Ourworkrepresents onestepforwardtosolvingthegrand challenge of full magnetic structure determination.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermophysical properties of high-density, sintered monoliths of yttrium dihydride in the range 373–773 K

Yttrium dihydride is a promising nuclear reactor moderator for high-temperature, thermal micro-reactors due to its ability to retain hydrogen to high temperatures while having a relatively low impact on neutron economy. However, it is difficult to fabricate yttrium dihydride in high-density, near net-shape monoliths for moderator applications due to challenges associated with the hydrogen absorption process. Here, high-density monoliths of yttrium dihydride were prepared by powder metallurgical methods. The lattice strain and thermal expansion coefficient were measured using neutron diffraction of powders of directly-hydrided yttrium, while the molar heat capacity and thermal diffusivity of sintered yttrium dihydride were measured using differential scanning calorimetry (DSC) and laser flash analysis (LFA), respectively. The molar heat capacity of yttrium dihydride was also calculated using density functional theory (DFT) for comparison. These parameters were used to then calculate the thermal conductivity and resistivity of yttrium dihydride as a function of temperature. The thermophysical properties of materials produced by both methods were observed to be consistent with the values from literature for yttrium dihydride. Due to the novelty of producing yttrium dihydride by powder metallurgical methods, this result indicated that the sintered monoliths were of high quality and that powder metallurgy is a viable method for large-scale production of yttrium dihydride monoliths for nuclear reactor moderator applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unraveling peculiar magnetism and band topology in Mn 3 Sb

Magnetic, pseudogap, topological, magnetostructural, and elastic behaviors of Mn 3 Sb have been unraveled. The ferrimagnetism (FIM) is described by localized and delocalized electron magnetism resulting in different magnetic moments on Mn atoms, confirming the neutron diffraction data. The identified magnetostructural properties are due to the non-equivalent Mn atoms in its lowest symmetry structure. The electronic structure is also unique due to variable valance states of Mn atoms. The magnetic moment (4.10 μB) of non-equivalent Mn1 atom is antiparallely aligned with the magnetic moments (2.34 μB) of Mn 2 and Mn 3 atoms. The estimated Curie temperature, TC, is higher than the room temperature, which may have above the room temperature applications in spintronic devices. The band structure and density of states (DOS) show the characteristics of band topology (opening of a gap in Dirac-like band features) and pseudo-gap, respectively, around the Fermi level. While expanding the unit cell, the tetragonal FIM ground state transforms to the cubic primitive FIM phase, however, the contraction transforms it to the L1 2 ferromagnetic (FM) phase. The estimated elastic constants, bulk to shear modulus ratio, and elastic anisotropy factor indicate that Mn3Sb exhibits mechanically stable, ductile, and anisotropic behaviors, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗