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

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At least 1,693 records · Page 94
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DOE OSTI2016

Intragranular twinning, detwinning, and twinning-like lattice reorientation in magnesium alloys

We present that deformation twinning plays a critical role on improving metals or alloys ductility, especially for hexagonal close-packed materials with low symmetry crystal structure. A rolled Mg alloy was selected as a model system to investigate the extension twinning behaviors and characteristics of parent-twin interactions by nondestructive in situ 3D synchrotron X-ray microbeam diffraction. Besides twinning- detwinning process, the twinning-like lattice reorientation process was captured within an individual grain inside a bulk material during the strain reversal. The distributions of parent, twin, and reorientated grains and sub-micron level strain variation across the twin boundary are revealed. A theoretical calculation of the lattice strain confirms that the internal strain distribution in parent and twinned grains correlates with the experimental setup, grain orientation of parent, twin, and surrounding grains, as well as the strain path changes. In conclusion, the study suggests a novel deformation mechanism within the hexagonal close-packed structure that cannot be determined from surface-based characterization methods.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dynamic deformation and failure of ultrafine-grained titanium

Dynamic deformation and shear localization of ultrafine-grained (~120 nm) pure titanium are examined. The strain hardening can be considered as having two regimes: below and above a strain ~0.04; at this point there is a drastic decrease in the slope. The strain-rate sensitivity of ultrafine-grained titanium is found to be approximately the same as its coarse grained counterpart. Based on experimentally determined parameters, the Zerilli-Armstrong equation is modified to describe the mechanical response of the ultrafine-grained titanium over the strain rate range 10 -5 to 10 3 s -1 . Adiabatic shear banding is examined in a forced shear configuration where large strain is imposed in a narrow region. The microstructure inside the adiabatic shear band consists of a mixture of elongated grains and equiaxed nanograins (~40 nm) that are significantly smaller than the initial grains (~120 nm). The formation of equiaxed nanograins is modeled through a mechanism of rotational dynamic recrystallization. This further reduction in grain size from the one generated by ECAP is interpreted in terms of the Zener-Hollomon parameter for quasistatic and dynamic deformation. The adiabatic shear band eventually fractures by a combination of brittle and ductile failure.

36 MATERIALS SCIENCE↗
DOE OSTI2017

On the ultimate tensile strength of tantalum

Strain rate, temperature, and microstructure play a significant role in the mechanical response of materials. By using non-equilibrium molecular dynamics simulations, we characterize the ductile tensile failure of a model body-centered cubic metal, tantalum, over six orders of magnitude in strain rate. Molecular dynamics calculations combined with reported experimental measurements show power-law kinetic relationships that vary as a function of dominant defect mechanism and grain size. The maximum sustained tensile stress, or spall strength, increases with increasing strain rate, before ultimately saturating at ultra-high strain rates, i.e. those approaching or exceeding the Debye frequency. The upper limit of tensile strength can be well estimated by the cohesive energy, or the energy required to separate atoms from one another. At strain rates below the Debye frequency, the spall strength of nanocrystalline Ta is less than single crystalline tantalum. This occurs in part due to the decreased flow stress of the grain boundaries; stress concentrations at grain boundaries that arise due to compatibility requirements; and the growing fraction of grain-boundary atoms as grain size is decreased into the nanocrystalline regime. In the present cases, voids nucleate at defect structures present in the microstructure. The exact makeup and distribution of defects is controlled by the initial microstructure and the plastic deformation during both compression and expansion, where grain boundaries and grain orientation play critical roles.

36 MATERIALS SCIENCE↗
DOE OSTI2016

In situ high-energy X-ray diffraction study of tensile deformation of neutron-irradiated polycrystalline Fe-9%Cr alloy

The effect of neutron irradiation on tensile deformation of a Fe-9wt.%Cr alloy was investigated using in situ high-energy synchrotron X-ray diffraction during room-temperature uniaxial tensile tests. New insights into the deformation mechanisms were obtained through the measurements of lattice strain evolution and the analysis of diffraction peak broadening using the modified Williamson-Hall method. Two neutron-irradiated specimens, one irradiated at 300 °C to 0.01 dpa and the other at 450 °C to 0.01dpa, were tested along with an unirradiated specimen. The macroscopic stress–strain curves of the irradiated specimens showed increased strength, reduced ductility and work-hardening exponent compared to the unirradiated specimen. The evolutions of the lattice strain, the dislocation density and the coherent scattering domain size in the deformation process revealed different roles of the submicroscopic defects in the 300°C/0.01 dpa specimen and the TEM-visible nanometer-sized dislocation loops in the 450°C/0.01 dpa specimen: submicroscopic defects extended the linear work hardening stage (stage II) to a higher strain, while irradiation-induced dislocation loops were more effective in dislocation pinning. Lastly, while the work hardening rate of stage II was unaffected by irradiation, significant dynamic recovery in stage III in the irradiated specimens led to the early onset of necking without stage IV as observed in the unirradiated specimen.

36 MATERIALS SCIENCE↗
DOE OSTI2017

On Delamination Toughening of a 14YWT Nanostructured Ferritic Alloy

The FCRD NFA-1 is a high strength, irradiation tolerant nanostructured ferritic alloy (NFA) produced by ball milling argon atomized Fe-14Cr-3W-0.35Ti-0.25Y (wt.%) and FeO powders, followed by hot extrusion at 850 °C, and subsequent annealing and cross-rolling at 1000 °C. The microstructure of the resulting ≈10 mm thick NFA-1 plate is dominated by ultrafine sub-micron pancake shaped grains, and a large population of microcracks lying on planes parallel to the plate faces. Pre-cracked fracture toughness tests in four different orientations (L-T, T-L, L-S and T-S) show stable crack growth by ductile tearing, with peak load K Jc from ≈ 88 to 154 MPa√m at ambient temperature. Stable crack tearing persists down to ≈ -175 °C and is accompanied by extensive delamination due to the propagation of the microcracks. Depending on the specimen orientation, this unusual toughening mechanism is either due to a reduction of crack tip stresses in thin ligaments formed by the delaminations (L-T and T-L), or 90° deflection of cracks initially running normal to the delaminations (L-S and T-S), thereby suppressing cleavage in both cases. Lastly, understanding the fracture processes in NFA-1 is also important to its irradiation tolerance in nuclear service as well as its fabricability in making defect-free components such as thin-walled tubing.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Effects of Laves phase particles on recovery and recrystallization behaviors of Nb-containing FeCrAl alloys

The microstructures and mechanical properties of deformed and annealed Nb-containing FeCrAl alloys were investigated. Fine dispersion of Fe 2 Nb-type Laves phase particles was observed in the bcc-Fe matrix after applying a thermomechanical treatment, especially along grain/subgrain boundaries, which effectively stabilized the recovered and recrystallized microstructures compared with the Nb-free FeCrAl alloy. The stability of recovered areas increased with Nb content up to 1 wt%. The recrystallized grain structure in Nb-containing FeCrAl alloys consisted of elongated grains along the rolling direction with a weak texture when annealed below 1100 °C. An abnormal relationship between recrystallized grain size and annealing temperature was found. Microstructural inhomogeneity in the deformed and annealed states was explained based on the Taylor factor. Annealed Nb-containing FeCrAl alloys showed a good combination of strength and ductility, which is desirable for their application as fuel cladding in light-water reactors.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Extremely hard amorphous-crystalline hybrid steel surface produced by deformation induced cementite amorphization

Amorphous and nanograined (NG) steels are two categories of strong steels. However, over the past decade, their application has been hindered by their limited plasticity, the addition of expensive alloying elements, and processing challenges associated with producing bulk materials. Here in this work, we report that the surface of a carburized Fe-Mn-Si martensitic steel with extremely low elemental alloying additions can be economically fabricated into an amorphous-nanocrystalline hybrid structure. Atom probe tomography and nanobeam diffraction of a hard turned steel surface together with molecular dynamics (MD) simulations reveal that the original cementite surface structure experiences a size-dependent amorphization and phase transformation during heavy plastic deformation. MD simulations further show that the martensite-cementite interface serves as a nucleation site for cementite amorphization, and that cementite can become disordered if further strained when the cementite particles are relatively small. These graded structures exhibit a surface hardness of ~16.2 GPa, which exceeds the value of ~8.8 GPa for the original nanocrystalline martensitic steel and most nanocrystalline steels reported before. Finally, this practical and cost-efficient approach for producing a hard surface with retained bulk ductility and toughness can provide expanded opportunities for producing an amorphous-crystalline hybrid structure in steels and other alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2018

In-situ high-energy X-ray characterization of neutron irradiated HT-UPS stainless steel under tensile deformation

Here, the tensile deformation behavior of a high-temperature, ultrafine-precipitate strengthened (HT-UPS) stainless steel was characterized in-situ with high-energy X-ray diffraction at 20 and 400 °C. The HT-UPS samples were neutron irradiated to 3 dpa at 400 °C. Significant irradiation hardening and ductility loss were observed at both temperatures. Lattice strain evolutions of the irradiated samples showed a strong linear response up to near the onset of the macroscopic yield, in contrast to the unirradiated HT-UPS which showed a pronounced non-linear behavior well below the macroscopic yield. While the room temperature diffraction elastic moduli in the longitudinal direction increased after irradiation, the 400 degrees C moduli were similar before and after irradiation. The evolution of the {200} lattice strain parallel to the loading axis (ε L {200} ) showed unique characteristics: in the plastic regime, the evolution of (ε L {200} ) after yield is temperature-dependent in the unirradiated specimens but temperature-independent in the irradiated specimens; and the value of (ε L {200} ) at the yield is an irradiation-sensitive, temperature-independent . parameter. The evolution of (ε L {200} ) corresponds well with the dislocation density evolution, and is an effective probe of the deformation-induced long-range internal stresses in the HT-UPS steel.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Spall strength dependence on grain size and strain rate in tantalum

In this paper, we examine the effect of grain size on the dynamic failure tantalum during laser-shock compression and release and identify a significant effect of grain size on spall strength, which is opposite to the prediction of the Hall-Petch relationship because spall is primarily intergranular in both poly and nanocrystalline samples; thus, monocrystals have a higher spall strength than polycrystals, which, in turn, are stronger in tension than ultra-fine grain sized specimens. Post-shock characterization reveals ductile failure which evolves by void nucleation, growth, and coalescence. Whereas in the monocrystal the voids grow in the interior, nucleation is both intra and intergranular in the poly and ultra-fine-grained crystals. The fact that spall is primarily intergranular in both poly and nanocrystalline samples is strong evidence for higher growth rates of intergranular voids, which have a distinctly oblate spheroid shape in contrast with intragranular voids, which are more spherical. The length geometrically-necessary dislocations required to form a grain-boundary (intergranular) void is lower than that of grain-interior (intragranular) void with the same maximum diameter; thus, the energy required is lower. Consistent with prior literature and theory we also identify an increase with spall strength with strain rate from 6x10 6 to 5x10 7 s -1 . Molecular dynamics calculations agree with the experimental results and also predict grain-boundary separation in the spalling of polycrystals as well as an increase in spall strength with strain rate. Finally, an analytical model based on the kinetics of nucleation and growth of intra and intergranular voids and extending the Curran-Seaman-Shockey theory is applied which shows the competition between the two processes for polycrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Orientation dependent spall strength of tantalum single crystals

We report that it is generally recognized that single crystals exhibit orientation-dependent elastic and plastic responses. However, it is less known how the dynamic tensile, or spall, strength depends on crystalline orientation, especially for BCC materials. It has been previously shown that the dynamic tensile strength of FCC materials is highly dependent on their plastic response under compression, with a direct correlation between plastic deformation and spall strength. In BCC materials like Ta, where the primary deformation mechanism at high strain rates is a combination of slip and twinning, the quantitative dependence of spall strength on these deformation mechanisms is less understood. To fill this gap in our knowledge, a series of non-equilibrium molecular dynamics simulations are completed for six tantalum single crystal orientations: <001>, <011>, <111>, <013>, <112>, <149>, to explore the role of directional anisotropy on ductile spallation. Our results show that due to the role of non-Schmid and release effects in BCC Ta, the evolution of plasticity follows a complex trajectory through shock compression, release, and tension. Orientations that contain residual twinning deformation have a reduced spall strength proportional to the amount of twinning present. Lastly, twins and their intersections function as regions of increased stress localization within the system due to compatibility requirements and their interactions with dislocations.

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↗
DOE OSTI2019

Ab initio study of phosphorus effect on vacancy-mediated process in nickel alloys – An insight into Ni 2 Cr ordering

The development of long range order in nickel-chromium alloys is of great technological interest but the kinetics and mechanisms of the transformation are poorly understood. The present research utilizes a combined computational and experimental approach to elucidate the mechanism by which phosphorus accelerates the ordering rate of stoichiometric Ni 2 Cr in Ni-Cr alloys. A series of Ni-33%Cr-x%P samples (in atomic percent) were fabricated with phosphorus concentrations, x = <0.005–0.1 at.% and aged between 373 and 470 °C for times up to 3000 h. The first-principles modeling considers fcc Ni with dilute P as a reasonable approximation for the complex Ni-Cr-P alloy system. Calculation results show a pronounced enhancement of vacancy transport by vacancy-solute pair diffusion via consecutive exchange and rotation jumps of vacancies associated with the phosphorus atom. The energy barriers of these two migration paths are at least 0.35 eV lower than that of vacancy-atom exchange in pure Ni solvent. The analytical diffusion model predicts enhanced solvent diffusion by 2 orders of magnitude for 0.1 at.% P at 400–500 °C. The model prediction is in good agreement with the evolution of micro-hardness. We characterize the micro-hardness result by a kinetic ordering model, showing a significant decrease of the activation energy of ordering transformation. These results help gauge the risk of industrial alloys developing long range order which increases strength but degrades ductility and toughness. Specifically, minor alloying additions that bind with excess vacancies and lower the vacancy migration barrier can greatly accelerate hardening via Ni 2 Cr precipitation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of cryogenic temperature and grain size on fatigue-crack propagation in the medium-entropy CrCoNi alloy

CrCoNi-based high-entropy alloys have demonstrated outstanding mechanical properties, particularly at cryogenic temperatures. Here we investigate the fatigue-crack propagation properties of the equiatomic, single-phase, face-centered cubic, medium-entropy alloy (MEA), CrCoNi, that displays exceptional strength, ductility and toughness, all of which are enhanced at cryogenic temperatures. Fatigue-crack growth is examined, at a load ratio of 0.1 over a wide range of growth rates, from ~10 –11 to >10 –7 m/cycle, at room (293 K) and cryogenic (198 K, 77 K) temperatures for two grain sizes (~7 and 68 µm), with emphasis on near-threshold behavior. We find that the ΔK th fatigue thresholds are increased with decreasing temperature and increasing grain size: from 5.7 MPa√m at 293 K to 8 MPa√m at 77 K in the fine-grained alloy, and from 9.4 MPa√m at 293 K to 13.7 MPa√m at 77 K in the coarse-grained alloy. Mechanistically, transgranular cracking at 293 K transitions to a mixture of intergranular and transgranular at cryogenic temperatures, where the increased propensity of nano-twins appears to inhibit growth rates by deflecting the crack path. However, the main factor affecting near-threshold behavior is roughness-induced crack closure from interference between the crack flanks, which is enhanced by the rougher fracture surfaces at low temperatures, particularly in the coarser-grained microstructure. Here, fatigue-crack propagation behavior in CrCoNi is comparable to nickel-based superalloys but is superior to that of the high-entropy CrMnFeCoNi (Cantor) alloy and many high-strength steels, making the CrCoNi alloy an excellent candidate material for safety-critical applications, particularly involving low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of Solidification Cooling Rates on Microstructures and Physical Properties of Fe-6.5%Si Alloys

Compared to the widely used Fe-3.2wt%Si steel, Fe-6.5wt%Si has superior electric and magnetic properties, including higher electrical resistivity, lower iron loss, higher permeability, and near zero magnetostriction. However, Fe-6.5wt%Si sheet is difficult to produce using traditional manufacturing processes as the high silicon content favors the formation of ordered phases that embrittle the material. Fortunately, these ordered phases can be suppressed if the alloy is cooled fast enough from a high temperature kinetically trapping the disordered solid solution or amorphous state. Planar flow casting is known for its rapid solidification rate. In order to consider it as a viable method to manufacture ductile Fe-6.5wt%Si sheets, the effect of cooling rate on physical properties of Fe-6.5wt%Si alloy are systematically investigated. In this work, various cooling rates are achieved by changing melt-spin wheel speeds, which significantly affect the solidification temperature profile and have profound effects on ordering, microstructures, textures, hardness, and magnetic properties. High cooling rates result in refined grains, reduced ordering, enhanced <100> out of the plane texture, decreased hardness, and increased coercivity. This study demonstrates a critical cooling rate at ~1.7 × 10 5 K/s, corresponding to a tangential wheel speed of 5-7 m/s, below which the hardness significantly increases in agreement with the sudden increase of the ordered phases that causes the material embrittlement.

36 MATERIALS SCIENCE↗
DOE OSTI2021

In Situ TEM Tensile Testing of Bicrystals with Tailored Misorientation Angles

Grain boundaries have complex structural features that influence strength, ductility and fracture in metals and alloys. Grain boundary misorientation angle has been identified as a key parameter that controls their mechanical behavior, but the effect of misorientation angle has been challenging to isolate in polycrystalline materials. Here, we describe the use of bicrystal Au thin films made using a rapid melt growth process to study deformation at a single grain boundary. Tensile testing is performed on bicrystals with different misorientation angles using in situ TEM, as well as on a single crystalline sample. Plastic deformation is initiated through dislocation nucleation from free surfaces. Grain boundary sliding is not observed, and failure occurs away from the grain boundary through plastic collapse in all cases. The failure behavior in these nanoscale bicrystals does not appear to depend on the misorientation angle or grain boundary energy but instead has a more complex dependence on sample surface structure and dislocation activity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Calcium silicate hydrate colloid at different humidities: Microstructure, deformation mechanism, and mechanical properties

Calcium silicate hydrate (C-S-H) is the main hydration product of Portland cement, while fundamental questions persist regarding its colloidal structure and water content. In this work, we developed a full atomistic C-S-H colloid model and investigated the physical and mechanical properties at different gel water concentrations. Water confined in nanometer gel pores degrades the mechanical properties of C-S-H because of its hydrolysis effect. A “ductile to brittle” transition was observed in the C-S-H colloid model with increasing gel water contents, evolving from transgranular failure to intergranular fracture. The gel water confined in nanometer-sized pores displays glassy characteristics, and it acts as a lubricant and facilitates structure distortions during the deformation. We elucidated the topology effect of the hydrogen bond network on the evolution of the viscoelasticity of C-S-H at different humidities. In conclusion, this work sheds light on the role of water in C-S-H colloids from nanostructure perspectives.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanical properties, failure mechanisms, and scaling laws of bicontinuous nanoporous metallic glasses

Molecular dynamics simulations are employed to study the mechanical properties of nanoporous Cu x Zr 1-x metallic glasses (MGs) with five different compositions, x = 0.28, 0.36, 0.50, 0.64, and 0.72, and porosity in the range 0.1 < Φ < 0.7. Results from tensile loading simulations indicate a strong dependence of Young's modulus, E, and Ultimate Tensile Strength (UTS) on porosity and composition. By increasing the porosity from Φ = 0.1 to Φ = 0.7, the topology of the nanoporous MG shifts from closed cell to open-cell bicontinuous. The change in nanoporous topology enables a brittle-to-ductile transition in deformation and failure mechanisms from a single critical shear band to necking and rupture of ligaments. Genetic Programming (GP) is employed to find scaling laws for E and UTS as a function of porosity and composition. Here, a comparison of the GP-derived scaling laws against existing relationships shows that the GP method is able to uncover expressions that can predict accurately both the values of E and UTS in the whole range of porosity and compositions considered.

36 MATERIALS SCIENCE↗