Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “bcc”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effects of Zr addition on lattice strains and electronic structures of NbTaTiV high-entropy alloy

We report the room-temperature (RT) deformation behavior for two single-phase body-centered-cubic (BCC) refractory high-entropy alloys (RHEAs), NbTaTiV and NbTaTiVZr, has been comprehensively investigated via in-situ neutron-diffraction experiments. Our work shows that the addition of Zr leads to the transition of mechanical response from ductile to brittle behavior. The results of lattice-strain evolutions obtained from in-situ neutron diffraction for the ductile NbTaTiV RHEA exhibit atypical plastic-deformation behavior, i.e., the reduced plasticanisotropic deformation, leading to an even distribution of the applied stress amongst the grains with different orientations rather than forming stress concentrations in {200}-oriented grains during plastic-deformation. Density functional theory (DFT) analysis shows that NbTaTiVZr has a lower electron density at the Fermi level, larger lattice distortion, and stronger charge transfer, as compared to NbTaTiV, suggesting higher strength and lower ductility in NbTaTiVZr, which are consistent with the current experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of Re and Al additions on the microstructure and mechanical properties of Nb-18Ti-12W alloy

Microstructure and mechanical properties at 25–1200 °C of new refractory alloys, Nb-18Ti-12W (NTW), Nb-18Ti-12W-5Re (NTW-R) and Nb-18Ti-12W-5Re-1Al (NTW-RA), all compositions are in atomic percent, are reported. The alloys are developed as an alternative to a denser, more expensive and difficult-to-process refractory alloy WC-3009. After production by arc melting and hot isostatic pressing at 1400 °C, 207 MPa for 3 h, the alloys have a BCC crystal structure with the average grain size of ~150–200 μm and contain low volume fraction of (Ti,N)-rich precipitates near grain boundaries. NTW shows excellent malleability at all studied temperatures. Its yield stress at 25 °C, 1000 °C and 1200 °C is 874 MPa, 353 MPa and 202 MPa, respectively. The NTW-R and NTW-RA alloys are stronger at all the studied temperatures; however, they lack in compression ductility at 25 °C. As a result, extensive deformation twinning and formation of intergranular voids precede the fracture of these two alloys at 25 °C.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Alloying effects on the microstructure and properties of laser additively manufactured tungsten materials

A large body of literature within the additive manufacturing (AM) community has focused on successfully creating stable tungsten (W) microstructures due to significant interest in their application for extreme environments. However, cracking and additional embrittling features at grain boundaries have resulted in poorly performing materials, stymying the application of AM as a manufacturing technique for W. Several alloying strategies, such as ceramic particles and ductile elements, have emerged with the promise to eliminate cracking while simultaneously enhancing stability against recrystallization. Here, in this work, we provide new insights regarding the defects and microstructural features that result from the introduction of ZrC for grain refinement and NiFe as a ductile reinforcement phase – in addition to the resulting thermophysical and mechanical properties. ZrC is shown to promote microstructural stability with increased hardness due to the formation of ZrO 2 dispersoids. Conversely, NiFe forms into micron-scale FCC phase regions within a BCC W matrix, producing enhanced toughness relative to pure AM W. A combination of these effects is realized in the WNiFe + ZrC system and demonstrates that complex chemical environments coupled with the tuning of AM microstructures provides an effective pathway for enabling laser AM W materials with enhanced stability and performance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Influence of energy density on the microstructure, growth orientation, and anisotropy of magnetic properties in additively manufactured Fe-3.8wt%Si transformer steels

Fe-3.8wt%Si transformer steels were processed using two different additive manufacturing (AM) techniques, laser powder bed fusion (LPBF) and directed energy deposition (DED). While the LPBF processed samples exhibited a strong <001> orientation of the BCC grains along the build axis, the DED processed samples exhibited a randomized texture along the build axis. DED processed samples showed substantially coarser columnar grains as compared to their LPBF counterparts. Here, the columnar grains exhibited a substantial number of low-angle sub-grain boundaries. All samples exhibited very good soft magnetic properties, with saturation magnetization (M s ) values ranging from 205 - 232 emu/gm, and coercivity (H c ) values ranging from 1.2 – 4.2 Oe. The Coercivity (H c ) values were significantly lower when the magnetic field was applied parallel to the build axis, as compared to being perpendicular, which can be rationalized based on the columnar nature of the grains, resulting in a higher number density of grain boundaries in case of the field applied perpendicular to the build axis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Directly resolving surface vs. lattice self-diffusion in iron at the nanoscale using in situ atom probe capabilities

Surface self-diffusion studies on metals under elevated reaction conditions are limited, as it is inherently challenging to unambiguously follow atomic transport across highly-reactive surfaces. Here, quantitative and mechanistic insight into thermally induced atomic transport processes in bcc α-iron at the sub-nanometer level was achieved using isotopic tracer techniques coupled with in situ atom probe tomography (APT) capabilities. Specifically, using a reactor directly connected to the APT, needle-shaped specimens fabricated from epitaxial thin films with an embedded 57 Fe tracer layer were annealed in Ar at 500 °C and 350 °C for 1 hour. Furthermore, the tracer was positioned at various depths in the APT specimen by field evaporation, enabling targeted and simultaneous analysis of lattice and surface diffusion. 57 Fe concentration profiles reveal lattice self-diffusion occurs at 500 °C on the order of ~7 – 9 monolayers, while lattice diffusion is not resolvable at 350 °C. Considerable surface transport was, however, observed at both conditions, where atomic transport over the specimen surface led to the formation of a thin (≤1 nm), isotopically-intermixed layer at the surface. Further, the observed isotopic redistributions at 500 °C were convoluted by additional processes occurring in the subsurface, such as atomic intermixing in correlation with lattice diffusion. However, surface diffusion was determined to be the primary transport process at 350 °C and was thereby quantified. Ultimately, these results demonstrate the significance of surface self-diffusion as a short circuit pathway. More broadly, this approach has the potential to provide detailed insight into (self-)diffusion mechanisms across various materials while targeting site-specific reactions under elevated reaction conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Annealing influence on the microstructure of irradiated U-Mo monolithic fuel foils

In this study we compared the microstructure evolution of U-Mo fuel foils produced with and without heat treatment at low burn-up via advanced post-irradiation examination. The aim of this study is to observe after irradiation the ways in which the fabrication processes have influenced fuel behavior at early-stage irradiation, as for very low burn up microstructural studies are lacking. In this work it was observed that the larger grain size detected in the heat-treated samples before irradiation led to decreased grain refinement after irradiation. Grain refinement was associated with the presence of small nano-size bubbles and precipitates. This phenomenon is hypothesized to influence early fuel swelling during reactor irradiation. Grain refinement was also observed to increase in regions where γ-U decomposition was present. Thus, it was enhanced in the samples fabricated without heat treatment. The heat treatment also increased the thickness of the U-Mo/Zr interface, namely of the UZr 2 layer. However, the influence of this layer on fuel performance needs further investigation. On one side, it may contribute to better mechanical bonding; on the other, it may influence swelling and blistering in the interaction layer as porosity increases when this layer is increased. This was observed especially in the presence of increased area containing low Mo concentration, and thus containing a higher fraction of the α-U phase, which is highly susceptible to irradiation induced swelling. Strong evidence of reverse transformation under irradiation (α-U + γ'-U2Mo → bcc γ-U) was observed in these samples. While the precipitates (carbides and oxide) seem to be unaffected by the irradiation at these low burnups. However, further analyses are necessary at higher burn-up to assess the exact impact different heat treatments have on fuel performance.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Low temperature hydrogen superpermeation in vanadium composite metal foil pumps

Palladium-based foil membranes are an effective option for hydrogen isotope recovery from the plasma exhaust of future fusion plants, but cost and availability are concerns. Vanadium (V) is a relatively low cost, neutron tolerant material with high hydrogen permeability. It has been well-studied as a superpermeable membrane at high temperature (>500 °C), but V displays negligible superpermeation at low temperature (75–200 °C) due to catalytic limitations. Composite membranes were fabricated by depositing thin layers (~100 nm) of either Pd or BCC PdCu on sputter-cleaned vanadium foils (100 μm). Symmetric membranes elevated superpermeation to levels approaching bulk Pd or PdCu foils, with ~5X higher flux in the latter reflecting the superior properties of PdCu. Asymmetric membranes revealed that the Pd-based catalyst layer was critical for both efficient absorption of superthermal hydrogen upstream as well as catalyzing re-combinative desorption downstream. At T ≥ 150 °C composite membrane superpermeation was equivalent to the Pd-based foils, but the flux was attenuated by a factor of 2-3X as the temperature was reduced. This deviation from pure foil performance coincided with the formation of vanadium hydride (β-V 2 H), which also impacted the transient response. Nevertheless, no embrittlement was observed under the conditions examined and elevating the temperature >150 °C removed the hydride and restored full performance. The achievement of palladium-level performance with a >99% reduction in Pd inventory makes these V composite metal foils pumps an attractive option for low temperature hydrogen isotope recovery in future fusion plants.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Shear localization in metallic materials at high strain rates

Three factors govern adiabatic shear localization: strain hardening (or softening), strain-rate hardening, and thermal softening. It is typically associated with large shear strains (>1), high strain rates (10 3 –10 7 s –1 ), and high temperatures (40–100% of melting point), all of which happen within narrow regions with widths of about 1–200 μm. It is often an undesirable phenomenon, leading to failure, but there are situations where it is desirable, e. g., the generation of machining chips. Here, we review the development of both theoretical and experimental achievements, from the initiation of shear bands to their propagation with emphasis on three aspects: novel experimental techniques, novel materials, and nano/microstructural effects. The principal characteristics of adiabatic shear bands in metallic materials at the nano- and micro-scale are described. Bands that were formerly identified as transformed actually consist of nanocrystalline/ultrafine grains. These grains result from the breakup of the microstructure by a rotational recrystallization process. The evolution of the microstructure inside shear bands and their interactions for hcp, bcc, and fcc alloys, high-entropy alloys, nanocrystalline alloys, and metallic glasses are analyzed mechanistically. In conclusion, the gaps in the field and opportunities for future research are identified. Modern experimental characterization and computational techniques enable a more profound and predictive understanding of adiabatic shear localization and its avoidance in advanced materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Charge transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy

We report it is often assumed that atoms are hard spheres in the estimation of local lattice distortion (LLD) in high-entropy alloys (HEAs). However, our study demonstrates that the hard sphere model misses the key effect, charge transfer among atoms with different electronegativities, in the understanding of the severely distorted local structure in the body-centered cubic (BCC) HfNbTiZr HEA. Through the characterization and simulations of the local structure of the HfNbTiZr HEA, we found that the LLD regions in HfNbTiZr have larger average size compared with face-centered cubic (FCC) HEAs, but the magnitude of LLD significantly varies from one atomic site to another because of electron transfer from larger atoms, Hf and Zr, to smaller ones, Nb and Ti. Our finding may form the basis for the design of high performance HEAs through tuning their site-to-site chemical heterogeneity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Morphology and elemental composition of a new iron-rich ferrite phase in highly irradiated austenitic steel

Here, elemental composition and morphology of a previously unidentified radiation-induced ferrite phase were investigated in a 300-series steel irradiated by neutrons in-service up to 57.6 dpa. Specimens of 18Cr-10Ni-Ti stainless steel (AISI 321 analog) were cut from a hexagonal wrapper of a fuel assembly irradiated in the BN-350 sodium-cooled fast reactor. An Fe-rich bcc-phase was observed primarily on grain boundaries. In this phase, the concentration of Cr is ~8–12% (compared to ~19% in the matrix), the concentration of Ni is ~1.5–3% (~9% in the bulk material), and the concentration of Mn is ~0.23% (1.3% in the matrix). This Fe-rich phase is distinctly different from the retained-ferrite phase, commonly found in commercial austenitic steels. The extensive appearance of this Fe-rich ferrite on grain boundaries suggests that enhanced surface–intergranular corrosion may occur in water-cooled power reactors, arising from the low Ni, Mn, and Cr concentrations in this phase.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanoscale phase transition in impact indented Mo/Cu thin films

The study reveals a size effect in deformation mechanisms via unique structural transitions in sputter deposited fcc/bcc nanolayers under high strain rate impact nanoindentation as layer thickness is reduced from around 100-200 nm to around 5 nm. Here, the indented 5 nm Cu/5 nm Mo multilayer films characterized via cross-sectional scanning/transmission electron microscopy have revealed a phase transition in the 5 nm thick Mo layers from BCC to a coherent metastable FCC structure and fine deformation twins in the 5 nm Cu layers inside a shear band that is approximately 500 nm long and inclined to the layer interfaces. In contrast, thicker layers, 80 nm Cu/180 nm Mo, show different deformation behavior with uneven layer thickness reduction, shearing of Cu layers, and bending of the columnar Mo grains beneath the indentation without any sign of shear band and localized phase transformation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Analysis of correlations between intrinsic ductility and electronic density of states in refractory alloys

High entropy alloys (HEAs) correspond to a new and emerging class of materials that allows us to explore a large composition space to tune mechanical strength and thermal stability. Therefore, to design better alloys, it is important to scan the high-dimensional space of chemistry, composition and temperature. Here, to facilitate this search, we present a method to screen intrinsically ductile body centered cubic (BCC) refractory alloys from electronic structure calculations by using the density of states (DOS) at the Fermi level, g(μ F ). This correlation between intrinsic ductility and g(μ F ) is tested by analyzing group V (V, Nb, Ta) and VI (Mo, W) refractory metals, binary alloys, such as W-Nb, W-V, Mo-Nb and Mo-V, and refractory alloys for which experimental stress-strain measurements are available. In addition, we perform a high-throughput exploration of the entire composition space of a recently proposed alloy system, CrMoNbV, and identify compositions that exhibit high intrinsic ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Fundamental Thermodynamic, Kinetic, and Mechanical Properties of Lithium and Its Alloys

Lithium alloying reactions are beneficial in promoting uniform plating and stripping of lithium metal in all-solid-state batteries. First-principles calculations are performed to predict thermodynamic, kinetic, and mechanical properties of lithium and several important Li–M alloys (M = Mg, Ag, Zn, Al, Ga, In, Sn, Sb, and Bi). While the Li–Mg binary system forms a solid solution, most other lithium–metal alloys prefer stoichiometric intermetallic compounds with common local motifs that enable fast Li diffusion. Lithium and Li-rich alloys exhibit an unusually flat energy landscape along paths that connect BCC to close-packed structures like FCC and HCP, with important implications for mechanical properties. Very low migration barriers for Li diffusion that rival those of superion conductors are predicted, both in pure Li and in Li–M intermetallics. However, vacancy concentration, which is crucial for substitutional diffusion, is predicted to be low in metallic Li and most Li–M intermetallics. Compounds such as B32 LiAl and LiGa as well as D0 3 Li 3 Sb and Li 3 Bi exhibit structural vacancies at higher ends of their voltage windows, which together with low migration barriers leads to exceptionally high Li mobilities. In the Li–Mg solid solution, the addition of Mg is found to decrease the vacancy tracer diffusion coefficient by an order of magnitude.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Role of Short-Range Order on Diffusion Coefficients in the Li–Mg Alloy

Li–Mg alloys are important because of their beneficial role in fostering uniform plating and stripping of lithium in all-solid-state batteries. The alloy Li x Mg 1–x forms a solid solution on the BCC crystal structure when the lithium content is greater than x ≈ 0.3. The activation barriers of lithium and magnesium exchanges with a vacancy, crucial for substitutional diffusion, are predicted to be exceptionally low and almost identical, with negligible dependence on the alloy composition. The equilibrium vacancy concentration at room temperature is predicted to be very low, and it also remains almost constant with no dependence on Mg content in the alloy (for x Li ≥ 0.5). Nevertheless, both experiments and kinetic Monte Carlo simulations indicate that the tracer diffusion coefficients decrease by almost an order of magnitude with the addition of Mg to the alloy. In this contribution, the crucial role that chemical short-range order plays in affecting the diffusion coefficients is studied. Chemical short-range order is found to increase the effective activation barrier for lithium and magnesium diffusion by making successive atomic hops with vacancies correlated.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Density-Functional Tight-Binding Parameters for Bulk Zirconium: A Case Study for Repulsive Potentials

Density-functional tight-binding (DFTB) parameters are presented for the simulation of the bulk phases of zirconium. Electronic parameters were obtained using a band structure fitting strategy, while two-center repulsive potentials were created by particle swarm optimization. As objective functions for the repulsive potential fitting, we employed the Birch–Murnaghan equations of state for hexagonal close-packed (HCP), body-centered cubic (BCC) and ω phases of Zr from density-functional theory (DFT). When fractional atomic coordinates are not allowed to change in the generation of the equation-of-state curves, long-range repulsive DFTB potentials are able to almost perfectly reproduce equilibrium structures, relative DFT energies of the bulk phases, and bulk moduli. However, the same potentials lead to artifacts in the DFTB potential energy surfaces when atom positions in the unit cell are allowed to fully relax during the change of unit cell parameters. Finally, conventional short-range repulsive DFTB potentials, while inferior in their ability to reproduce DFT bulk energetics, are able to correctly reproduce the qualitative shape of the DFT potential energy surfaces, including the location of global minima, and can therefore be considered more transferable.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Structural changes in liquid lithium under high-pressure

In this paper, we have experimentally studied the effect of compression on the structure of liquid lithium (Li) by multi-angle energy dispersive X-ray diffraction in a large-volume cupped-Drickamer-Toroidal cell. The structure factors, s(q), of liquid Li have been successfully determined under an isothermal compression at 600 ± 30 K and at pressures up to 11.5 GPa. The first peak position in s(q) is found to increase with increasing pressure and showing an obvious slope change starting at ~7.5 GPa. The slope change is interpreted as a structural change from bcc-like to fcc-like local ordering in liquid Li. At pressures above 8.7 GPa, the liquid Li becomes predominantly fcc-like up to the highest pressure of 11.5 GPa in this study. The observed structural changes in liquid Li are consistent with the recently determined melting curve of Li.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Crystal Nucleation Kinetics and Mechanism: Influence of Interaction Potential

Modulating liquid-to-solid transitions and the resulting crystalline structure for tailored properties is much desired. Colloidal systems are exemplary to this end, but the fundamental knowledge gaps in relating the influence of intermolecular interactions to crystallization behavior continue to hinder progress. In this study, we address this knowledge gap by studying nucleation and growth in systems with modified Lennard-Jones potential. Specifically, we study the commonly used 12-6 potential and a softer 7-6 potential. The thermodynamic state point for the study is chosen such that both systems are investigated at the same level of supercooling and pressure. Under these conditions, we find that the nucleation rate for both systems is comparable. Interestingly, the nucleation pathways and resulting crystal structures are different. In the 12-6 system, nucleation and growth occur predominantly through the FCC structure. Softening the potential alters the critical nucleus composition and introduces two distinct nucleation pathways. One pathway predominantly leads to the nucleus with a body-centered cubic (BCC) structure, while the other favors the face-centered cubic (FCC) arrangement. Our study illustrates that polymorph selection can be achieved through modifications to intermolecular interactions without impacting nucleation kinetics. The results have significant implications in designing approaches for polymorph selection and modulating self-assembly mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Subsurface Nitrogen Dissociation Kinetics in Lithium Metal from Metadynamics

The dissociation of molecular nitrogen in lithium is of interest for several promising technologies, such as the catalytic synthesis of ammonia in ambient or mild conditions. In this work we simulate nitrogen dissociation in the lithium BCC (110) surface at ambient and elevated temperatures using density functional theory (DFT) metadynamics simulations. The rate constants at temperatures of 300, 400, and 500 K are calculated by statistical analysis of the reaction time distributions from the accelerated simulations. This approach finds and estimates rate constants for transition pathways out of the initial state; the required input is the stable initial state and a reasonable choice of collective variable. A single collective variable is used in this case: the N–N distance. The results are robust to changes in metadynamics parameters, and the reaction time distributions follow the expected exponential distribution. We show that the metadynamics-derived rate constants are in agreement with results from the conventional harmonic approximation approach using a climbing image nudged elastic band (NEB) transition state search. The reaction barriers from metadynamics and the NEB/harmonic approximation agree to within 0.02–0.04 eV at all temperatures studied. This paper demonstrates that the harmonic approximation provides an accurate description of the rate constants for nitrogen dissociation in lithium metal, even at temperatures near or above the melting point of lithium, lending credence to previous and future theoretical studies using this approximation. Moreover, this work demonstrates a step toward the automated exploration and discovery of reaction mechanisms and associated rate constants for elementary surface-catalyzed reactions using DFT-based metadynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗