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DOE OSTI2022

Connecting cation site location to alkane dehydrogenation activity in Ni/BEA catalysts

Ni-modified beta zeolite (Ni/BEA) catalysts activate carbon-hydrogen bonds in light alkanes, as demonstrated through isobutane reaction testing. Controlled synthesis of Ni/BEA allows for efficient introduction of ion-exchanged Ni sites at varying Ni loadings (0.43% - 1.8%). These catalysts exhibit site time yields (STY) for H2 production that increase with increasing Ni loading. A detailed analysis of secondary reactions and carbon deposition based on the relative molar flowrates of product C and H indicates that the observed increase in H2 STY with increasing Ni loading is likely attributed to both increasing alkane activation activity and increasing formation of hydrogen-deficient aromatic products retained within the catalyst pores. In situ diffuse-reflectance UV-visible-NIR absorbance and X-ray absorption spectroscopies indicate isolated, 4-coordinate Ni(2+) species for all loadings. Quantum mechanics/molecular mechanics modeling identifies two distinct Ni(2+) sites consistent with the structural characterization, but with differing relative stabilities due to their coordination environment. Computed reaction energetics for isobutane dehydrogenation demonstrate that the more stable Ni(2+) species at a six-membered 4Si-2Al ring, Ni-6MR, is less active for isobutane dehydrogenation than the less stable Ni(2+) at the five-membered 3Si-2Al ring, Ni-5MR. The differing local structure of the isolated cationic Ni sites in Ni/BEA offers a possible rationalization for the increased H2 STY observed at greater Ni loadings.

catalysts↗

DOE OSTI2026

Influence of Pt-Metal Alloy Catalysts with Various Ionomers on Oxygen Reduction Reaction in Fuel Cell Application

Pt-M/C (M = Co, Ni, Mn, etc.) alloy catalysts exhibit superior oxygen reduction reaction (ORR) activity compared to pure Pt/C, leading to a high energy efficiency in hydrogen fuel cells. However, many Pt-M/C alloy catalysts were synthesized and evaluated at the lab scale in model test-bed systems like rotating disc electrodes, which don't always correlate to performance within a fuel cell system; there is a clear need to evaluate catalysts in electrodes that can be prepared at industrially relevant scales to evaluate how factors like ink formulation can greatly affect device-level of fuel cell performance. Herein, three commercial Pt-M/C alloy catalysts (two Pt-Co/C and one Pt-Ni/C) were comprehensively characterized by various techniques. The results show that the average particle sizes of the three catalysts are close to 5 nm; the atomic ratio of Pt/M is around 4; and the M was successfully embedded into Pt lattice, resulting in the positive shift of Pt 4f in XPS spectra and XRD patterns. These catalytic materials were incorporated into 9 different cathode catalyst layers (CCLs) with three kinds of ionomers (Nafion D2020, high oxygen permeability ionomer (HOPI), and Aquivion D79-25BS), and their performance in proton exchange membrane fuel cells (PEMFCs) were investigated. The results demonstrate that the Pt-Co/C catalysts possess a higher mass activity (MA) than Pt-Ni/C; the cathodes with Nafion ionomer provide the highest MA while electrodes with Aquivion ionomer showed the lowest activity, attributed to poor H+ conductivity resulting from suboptimal ionomer incorporation. Finally, these alloys were shown to exceed DOE targets for MA and H2/Air performance reported in the recent publications at beginning of life and after 90k cycle catalyst AST protocol. This study provides valuable performance benchmarks for these materials guiding future Pt-M/C catalyst design and material integration for heavy duty PEMFC applications.

08 HYDROGEN↗

DOE OSTI2021

Spatial and temporal variability of tritium in precipitation within South Africa and it's bearing on hydrological studies

Tritium, the radioactive isotope of hydrogen, has been used to understand groundwater recharge processes for decades. The current variation of tritium in the atmosphere is largely attributed to stratospheric production and fall out rates as well as global circulation phenomena controlling the hydrological cycle. Global controls on the variability in atmospheric tritium activity are poorly suited to explain local variation and tritium activities in precipitation are often assumed to be uniform over both local and regional catchments and watersheds. This assumption can result in both over and under estimation of modern recharge within an aquifer when using tritium as the recharge proxy. In order to minimize the inherent prediction residuals associated with tritium based recharge investigations, the variability of tritium in precipitation was modelled from 127 spatial precipitation samples taken over a two year period, combined with a 76 precipitation sample group-set taken over a one year period in a single location. Precipitation events were traced backward in time, from the point of collection, using HYSPLIT modelling to ascertain the origins of moisture content as well as the altitudes of moisture origin reached along the particle track. Tritium activities, collected over a one year period in Paarl, range from 0.45 to 4.16 TU and have a mean of 1.59 TU. Spatial storm events in the Western Cape in 2017 and 2018 had a range from 0 to 2.2 and 0.37 to 3.27 TU, respectively, with mean activities of 1.18 (n = 34) and 1.25 TU (n = 32). Both storm events had similar tritium variability (σ = 0.5 n = 35 and 0.48 n = 32). Regional precipitation events had the largest range of tritium activities (0.55–12.2 TU). Although not all tritium activities can be explained by interrogating the water mass origin, this study suggests that approximately 90% of events can be completely or partially attributed to the origin of the water mass. The variability of tritium, both spatially and temporally, was higher than expected, confirming that when uniform tritium inputs are used, the groundwater system would provide inaccurate modern recharge estimates. Higher spatial resolution of tritium variation in precipitation for a particular region will improve our ability to relate tritium activities in groundwater to local precipitation.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Analysis of measurements from an array of radioxenon samplers near to Hartlepool Nuclear Power Station

As part of a scientific research and development project, the radionuclide fingerprint of an operating advanced gas-cooled reactor 25 (AGR) has been studied across several facets (Goodwin et al., 2024). One part of this project was to deploy an array of 26 radioxenon samplers to the region for a period of around 1 year, to measure any radioxenon emissions from the reactors of the 27 Hartlepool nuclear power station at a range of tens of kilometres away. The array of 3 sensors was operational for around 12 28 months from March 2022 and detected many occurrences of isotopes of radioxenon. Here we provide a detailed analysis and 29 interpretation of the data and where possible, attribution of detections to a source or region. Whilst a key part of this work is to 30 measure any emissions of radioxenon from Hartlepool, this work presents one of the most comprehensive efforts to determine the 31 source of a great number of (mostly) 133Xe detections. A combination of different types of atmospheric dispersion modelling 32 techniques, including the use of stack monitoring data from nearby civil radioxenon-emitting nuclear facilities has enabled the 33 majority of detections to be attributed to one or more possible sources. Whilst emissions from Hartlepool have been detected on 34 the systems, the majority of detections are associated with a medical isotope production facility in Fleurus, Belgium (IRE).

Advanced gas-cooled reactor↗

DOE OSTI2022

Contrary effects of phytoplankton Chlorella vulgaris and its exudates on mercury methylation by iron- and sulfate-reducing bacteria

Mercury (Hg) is a pervasive environmental pollutant and poses serious health concerns as inorganic Hg(II) can be converted to the neurotoxin methylmercury (MeHg), which bioaccumulates and biomagnifies in food webs. Phytoplankton, representing the base of aquatic food webs, can take up Hg(II) and influence MeHg production, but currently little is known about how and to what extent phytoplankton may impact Hg(II) methylation by itself or by methylating bacteria it harbors. This study investigated whether some species of phytoplankton could produce MeHg and how the live or dead phytoplankton cells and excreted algal organic matter (AOM) impact Hg(II) methylation by several known methylators, including iron-reducing bacteria (FeRB), Geobacter anodireducens SD-1 and Geobacter sulfurreducens PCA, and the sulfate-reducing bacterium (SRB) Desulfovibrio desulfuricans ND132 (or Pseudodesulfovibrio mercurii). Here our results indicate that, among the 4 phytoplankton species studied, none were capable of methylating Hg(II). However, the presence of phytoplankton cells (either live or dead) from Chlorella vulgaris (CV) generally inhibited Hg(II) methylation by FeRB but substantially enhanced methylation by SRB D. desulfuricans ND132. Enhanced methylation was attributed in part to CV-excreted AOM, which increased Hg(II) complexation and methylation by ND132 cells. In contrast, inhibition of methylation by FeRB was attributed to these bacteria incapable of competing with phytoplankton for Hg(II) binding and uptake. These observations suggest that phytoplankton could play different roles in affecting Hg(II) methylation by the two groups of anaerobic bacteria, FeRB and SRB, and thus shed additional light on how phytoplankton blooms may modulate MeHg production and bioaccumulation in the aquatic environment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Copper carbon composite wire with a uniform carbon dispersion made by friction extrusion

Copper-carbon composites are a group of materials with excellent mechanical, electrical, thermal, and tribological properties. However, bulk size copper-carbon composites made by the traditional manufacturing processes, like rolling or extrusion, fall short of reaching some of these properties predicted by theory or demonstrated only by samples at centimeter scale or smaller. The two main challenges to the successful scaling-up are: 1) to uniformly disperse carbon in the metal matrix; 2) to avoid degradation due to oxidation or reaction from overheating. In this work, we first demonstrate friction extrusion as a new method to make bulk-size void-free copper-carbon composite wires with homogenized carbon dispersion. Three different carbon varieties, graphite powder, graphene nanopowder, and carbon nanotubes, were added to the copper matrix with the concentration ranging from 0.5 wt% to 15 wt%. Special tooling, processing parameters, and procedures were developed, especially for high carbon content samples. Ten-fold reductions of both copper grain size and carbon particle size were achieved and attributed to the high shear deformation. Energy dispersive X-ray spectrometry indicates the carbon powder was refined to a sub-micron level and uniformly dispersed in the copper matrix. Compared with that of pure copper, the thermal capacity of the composite wire increases by 30 % while density reduces by 29 %.

Friction extrusion, Metal matrix composite, Graphe↗

DOE OSTI2022

Laser-induced forces on atoms during ultrafast demagnetization

Laser-induced femtosecond demagnetization has attracted a broad attention as a possible candidate for information storage technology. However, whether or not lattice vibration directly participates in demagnetization has been highly controversial over a decade. A recent electron diffraction experiment attributed the demagnetization to the polarized phonon effect, but a similar x-ray diffraction experiment attributed it to the Einstein–de Haas effect. Common to both experiments is that neither the angular momentum of the lattice nor the rotation of the sample was directly probed. Here, we report our first first-principles calculation of forces on atoms induced by an ultrafast laser during ultrafast demagnetization. We employ two complementary methods: (i) the frozen lattice with electronic excitation and (ii) frozen excitation but moving the lattice. We find that the forces on atoms start at –50 fs and peak around 30 fs. The magnitude of the force is far smaller than the empirical estimates. Within the limit of our theory, our results suggest that the polarized phonon effect and the Einstein–de Haas effect are unlikely to be the main course of demagnetization. As a result, we expect that our finding has a profound impact on the future direction of laser-induced dynamics in magnetic and quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Process control-enabled mitigation of microstructural and plastic heterogeneities in additively manufactured Grade 91 steel

Synergizing wire arc-directed energy deposition (WA-DED) additive manufacturing (AM) with particle-strengthened creep strength-enhanced ferritic (CSEF) steels enables fabrication and repair of critical power-plant components. Investigations focused on fusion-welded particle-strengthened CSEF steels, such as Grade 91 steel, have linked microstructurally heterogeneous regions—forming due to heat affected zones (HAZ)—with premature failure during elevated temperature service. Fusion-based AM, including WA-DED, likewise generates microstructurally and plastically heterogeneous regions due to spatiotemporally varying thermokinetics during deposition. However, works investigating such microstructural heterogeneities, their implications for mechanical behavior, and strategies to mitigate their formation remain scarce. This work identifies microstructurally and plastically heterogeneous regions within the WA-DED-processed Grade 91 steel. Spatial microhardness variations in the as-fabricated specimen correlate with the variation in the attributes of grain, martensitic microstructure, and precipitates across the fusion zone and HAZ. Digital image correlation-enabled tensile tests performed at 500 °C revealed pronounced deformation localization and a wave-like strain distribution, with wavelength close to the melt pool depth, indicating susceptibility of the as-fabricated components to premature creep failure. Such heterogeneity in microstructural and mechanical behavior was attributed to recurring solid-state phase transformations. Subsequently, an interlayer temperature control strategy was implemented, wherein maintaining interlayer temperature above the martensitic start temperature mitigated the heterogeneous microstructural and plastic response in the as-fabricated condition. Findings open pathways to achieving deformation-localization- and creep-resistant microstructures in WA-DED fabricated particle-strengthened CSEF steel components, reducing reliance on post-welding heat treatments—conventionally required to enhance creep resistance—and enabling on-demand, short lead-time fabrication of next-generation power-plant components.

Heat affected zones↗

DOE OSTI2021

Raman signatures from age-dating PuO 2 since last calcination

The self-irradiation of PuO 2 has been shown to affect the attributes of fifteen vibrational bands in the Raman spectrum. The vibrational bands correspond to the Raman allowed vibrational mode T 2g , overtones, defects, and bands from electronic origin. Defects in the crystal lattice from low-calcination temperature and alpha decay origins are responsible for the changes in the band attributes (band position, full-width half maximum (FWHM), intensity). Crystal lattice defects are also responsible for the growth of the defect bands. The temporal behavior of the vibrational bands can be used to estimate the age of the material since last calcination. Laser annealing was used to reset the material to full crystallinity prior to the aging study. 240 PuO 2 , with an alpha decay rate of 3.67 greater than the decay rate of 239 PuO 2 , was primarily used to assess the alpha decay-induced damage within 3 years. The aging study focused on the time-dependent properties of the T 2g band and the growth of defect bands. The FWHM of the T 2g band and the ratio of the areas of the defect bands/T 2g band were measured through a time period in excess of 3 years. The data from this study were found very close to the data describing the temporal evolution of the lattice constant measured with the X-ray diffraction (XRD) technique. The local physical properties of the material measured with Raman spectroscopy and the lattice parameter constant measured with XRD indicates a strong correlation between the two techniques. Although both techniques provide similar age-dating information, in contrast to the few milligram quantities required for XRD, Raman spectroscopy requires a 10 µm diameter PuO 2 particle to provide an estimate of the material age since last calcination.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Understanding radiation effects in friction stir welded MA956 using ion irradiation and a rate theory model

We report an outstanding challenge in the manufacturing and joining of oxide dispersion strengthened steels is retaining the nanofeatures in the alloy throughout the fabrication and welding process. MA956 was friction stir welded with two different sets of welding parameters, resulting in a medium and high heat input. After welding, 5 MeV Fe ++ ion irradiations were performed at doses ranging from 50 to 200 dpa in the temperature range of 400 to 500°C. Post-irradiation characterization was performed with scanning transmission electron microscopy and energy-dispersive x-ray spectroscopy to investigate the Y-Al-O dispersoids, voids, and dislocations. After welding, the dispersoid microstructure coarsened, resulting in fewer and larger dispersoids regardless of heat input. After irradiation, the dispersoid behavior in the welded material was sensitive to temperature, exhibiting growth behavior attributed to Ostwald coarsening at 500 °C but a mixture of nucleation and more muted growth at 400 and 450 °C, attributed to competing mechanisms of radiation-enhanced diffusion and Ostwald coarsening. Void swelling correlated to heat input; being more prevalent in the welded conditions occurring at lower doses and in higher values relative to the base material. The low values of swelling despite microstructure coarsening caused by welding demonstrate the excellent swelling resistance of MA956, even after welding with the highest swelling values of 0.5% noted in the stir zone high heat input condition at 450 °C, 200 dpa. The dislocation behavior was inconsistent: the strongest trend was that network density was higher for welded versus base material, and an increase in loop diameter with temperature was observed. A rate theory model based on the observed microstructure suggests at high temperature interstitial loss to sinks was more likely to be dominant compared to mutual annihilation via point defect recombination, because of an increase of the radiation diffusion coefficient with temperature regardless of initial welded microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Investigating microstructural evolution in SolidStir™ extruded oxide dispersion strengthened 14YWT alloy fuel cladding tube

Structural components for extreme environments require advanced materials and manufacturing processes. One such advanced material is oxide dispersion strengthened (ODS) Fe–14 wt.%Cr–3W–0.4Ti–0.3Y 2 O 3 (14YWT), which is developed for components to be used in Gen IV and fusion nuclear reactors. However, the conventional manufacturing processes to produce components, such as fuel cladding tubes, either do not retain the desired microstructural attributes or are costly and less efficient. As a result, a more attractive option is a novel manufacturing process developed on the principle of friction stir welding or processing (FSW/P) and commercially referred to as SolidStir™ Extrusion (SSE). Here this study used the SSE technique to study the manufacturing and microstructural evolution of a fuel cladding tube made of ODS 14YWT alloy. The cladding extrusion by the SSE technique involved the use of ball-milled 14YWT powders with Y, Ti, and O in the solid solution and the use of a specially designed W-25Re-Hf tool for consolidation and extrusion of the powders. A scanning electron microscope (SEM), electron backscattered diffraction (EBSD), and transmission electron microscope (TEM) were utilized for microstructural characterization. A Keyence microscope captured macrostructural photographs of the extruded tube. EBSD examination of the extruded tube on both transverse and longitudinal cross-sections showed the presence of dynamically recrystallized grains and revealed that the average grain size of the transverse cross-section was smaller than that of the longitudinal cross-section. The texture was weak and consisted of some amount of shear texture. The presence of nano-oxide clusters or precipitates of Y, Ti, and O (pyrochlores) in the extruded tube was determined by TEM. Aging heat treatment caused the average precipitate size to decrease and the density to increase compared to the as-processed condition. The results indicated that SSE is a viable tool for manufacturing fuel cladding tubes with the desired microstructural attributes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Calorimetry can detect the early onset of hydrolysis in hybrid supercapacitors with aqueous electrolytes

This study investigates the effect of cation species on the onset of electrolyte hydrolysis in hybrid supercapacitors with aqueous electrolytes using isothermal operando calorimetry. The cells consisted of a positive α-MnO 2 cryptomelane electrode and a negative activated carbon (AC) electrode with either 0.5 M K 2 SO 4 or 0.5 M Cs 2 SO 4 aqueous electrolytes. They were characterized using cyclic voltammetry and galvanostatic cycling. In addition, the instantaneous heat generation rate at each electrode was measured using a custom isothermal operando calorimeter. Heat generation associated with resistive losses (Joule heating) and reversible ion adsorption/desorption was clearly identified. For larger potential windows, an endothermic dip, attributed to the onset of hydrolysis, was observed at the positive α-MnO 2 electrode where K + and Cs + ions engaged in fast surface redox reactions. Interestingly, this endothermic dip appeared at 1.8 V and 2.0 V for K 2 SO 4 and Cs 2 SO 4 aqueous electrolytes, respectively. The difference in the stable operating potential window was attributed to thinner solvation shell around Cs + cation than for K + thus reducing the amount of water present near the electrodes as ions partially shed their solvation shells during adsorption. The early onset of hydrolysis could be observed by isothermal operando calorimetry before it could be observed with conventional electrochemical methods.

42 ENGINEERING↗

DOE OSTI2021

Intrinsic and extrinsic effects on the fracture toughness of ductile metallic glasses

The potential application of metallic glasses (MGs) as structural materials demands accurate measurements of their toughness and the understanding of the underlying factors affecting it. Currently, it is challenging to precisely measure the toughness of MGs, especially ductile MGs. Measured toughness values are widely scattered, even for MGs with identical compositions. That is attributed to the combined effect of intrinsic and extrinsic factors including processing, sample geometries, and loading conditions. A fundamental understanding of the influences of these elements is thus of great significance. In the present study, molecular dynamics simulations are performed to investigate the influence of intrinsic and extrinsic effects on the fracture toughness of CuZr MGs. In particular, focused is placed on the effects of cooling rate, notch shape and size, strain rate, and temperature. The results indicate that the fracture toughness of a MG scales with the cooling rate used to prepare it. This is attributed to increased free volume content generated at high cooling rates, which enhances plastic deformation and amplifies the associated energy dissipation during plastic deformation events. Fracture toughness also increases with the strain rate, arguably due to strain rate-induced crack extension delay. Overall, the results demonstrate that the largest fracture toughness are achieved when MG samples are fabricated at high cooling rates and subjected to high strain rate deformation. In addition, results suggest that the fracture toughness decreases with increasing temperature, due to the significant decrease in strength. Here, the correlations revealed between these crucial intrinsic and extrinsic parameters and the calculated MG fracture toughness support the development of a framework to understand the root of the discrepancies in the measurement of the toughness of MGs and provide insights into the design of tough MGs for structural applications.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Cryogenic mechanical behaviors of CrMnFeCoNi high-entropy alloy

The CrMnFeCoNi high-entropy alloy (HEA) exhibits higher yield strength, ultimate strength and ductility at lower temperature. To further clarify the effect of the testing temperature on microstructure evolution, in this study in-situ synchrotron-based high-energy X-ray diffraction tensile tests were carried out from 298 K down to 123 K. The enhanced yield strength of the alloy at cryogenic temperatures can be attributed to the greater lattice distortion prior to plastic deformation. Higher strain hardening rate leads to the simultaneously enhanced strength and ductility of the studied HEA below room temperature. Both dynamic Hall-Petch hardening (twinning) and dislocation hardening provide high work hardening capacity for this alloy during the plastic deformation at cryogenic temperatures. The increased dislocation density and nano-twins at cryogenic temperatures can be attributed to the decrease in the stacking fault energy as the deformation temperature decreases. These studies could provide an in-depth understanding for the strengthening mechanisms of the HEA in different temperature conditions and guide the exploration of HEAs with superb mechanical properties at cryogenic environments.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Boron Nitride-Driven Strengthening of Aluminum Composites via Friction Stir Processing

Friction stir welding and processing (FSW/P) has emerged as an effective solid-state joining technique for fabricating metal matrix composites (MMCs), offering improved mechanical properties through refined microstructural evolution. In this study, an aluminum-boron nitride nanoparticle (Al-BNNP) composite was synthesized via FSW, and its indentation-based mechanical properties were systematically evaluated. Microhardness mapping across the weld cross-section revealed a progressive increase in hardness toward the stir zone (SZ), attributed to severe plastic deformation, dynamic recrystallization (DRX), and the reinforcing effect of BNNPs. Profilometry-based indentation plastometry (PIP) inferred yield strength (YS) demonstrates a 47.8% increase compared to the base metal (BM) and a 75% improvement compared to FSP pure aluminum reported in literature. This enhancement is attributed to strengthening mechanisms, including grain boundary pinning, load transfer, and increased dislocation density. The strain rate sensitivity (SRS) measurements at the nanoscale demonstrated a substantial decrease in the SZ, correlated with ultrafine grain structures and strong BNNP-matrix interactions. Activation volume analysis revealed a significant reduction in the SZ, suggesting that dislocation motion is increasingly restricted by dislocation-dislocation and dislocation-particle interactions. These findings suggest that incorporating BNNPs in FSW/P enables tailoring the microstructure without thermal degradation of the secondary particles, thereby significantly enhancing the mechanical performance of aluminum composites, particularly for structural applications in aerospace and automotive industries.

Aluminum↗

DOE OSTI2026

Influence of the as-built microstructure on the recrystallization of an additively manufactured Inconel939 Ni-based superalloy

This study investigates the influence of the as-built microstructure on the recrystallization (RX) behavior and mechanical properties of the Ni-based superalloy Inconel 939 produced by laser powder bed fusion (PBF-LB/M). Two distinct as-built microstructures were obtained by varying the hatch distance (h d ): a columnar, strongly textured condition (h d =50, termed h d 50) and an equiaxed, weakly textured condition (h d =70, termed h d 70)). Both were subjected to nine solution treatments combining three temperatures (1100, 1150, and 1200 °C) and three holding times (1, 4, and 8 h). Comprehensive microstructural characterization was conducted to assess grain morphology, texture, grain boundary character, dislocation density, and precipitate distribution. Recrystallization was found to be significantly slower than in cast counterparts, requiring higher temperatures and longer times for completion. The initial microstructure plays a decisive role: full RX was achieved only in hd70 specimens after treatment at 1200 °C for 8 h, whereas hd50 samples exhibited delayed and incomplete RX under identical conditions. This behavior is attributed to the finer grain size and higher fraction of high-angle grain boundaries in hd70, which promote recrystallization. Mechanical testing revealed that hd70 samples subjected to a 1200 °C/8 h treatment followed by standard double ageing show higher yield and tensile strengths across the investigated temperature range than both printed and cast Inconel939 processed under conventional conditions, albeit with slightly reduced ductility. The enhanced mechanical performance is attributed to the larger grain size, which limits grain boundary sliding. These results demonstrate the critical importance of controlling the as-built microstructure and tailoring post-processing strategies to optimize high-temperature performance of PBF-LB/M Inconel939.

Inconel939↗

DOE OSTI2022

Multicycle flash sintering of cubic Y 2 O 3 -stabilized ZrO 2 : An in situ energy dispersive synchrotron x-ray diffraction study with high temporal resolution

The current induced unit cell volume changes, (111) Bragg peak full width at half maximum (FWHM) and its integrated intensity in 8 % Y 2 O 3 stabilized ZrO 2 (8 %YSZ) solid state electrolyte was monitored during a triple-flash sintering experiment by in situ energy dispersive x-ray diffraction using a polychromatic synchrotron probe (max, photon energy 200 keV) with 2 second temporal resolution. The first spontaneous singularity in the unit cell volume (+0.54 %) was observed at 899 °C under 15 V/mm applied field intensity, which was associated with 13 mA/mm 2 current draw and an increase in density to 97 %. Following anelastic relaxation of the unit cell volume under open circuit conditions, the same applied field was applied twice in a row which resulted in additional induced singularities at 925 °C (+0.48 %) and 944 °C (+0.42 %). A floating baseline, which was above the thermal expansion baseline, was observed from 833 to 969 °C and was attributed to Joule heating. In conclusion, the singularity at 899 °C is associated with a sharp change in (111) FWHM and a 34 % decrease in integrated peak area that was attributed to changes in the distribution of oxygen vacancies and the changes in their concentration as induced by the applied field in the spontaneous transient stage of flash sintering.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations

Grain boundary diffusion and metal mobility in alloys control material performance in many applications and yet remain poorly understood at a mechanistic level. With advances in accessible time and length scales for computational molecular simulations, and recent force field developments, we now possess tools to help unravel those mechanisms. Using large-scale molecular dynamics simulations, here we examined vacancy-mediated diffusion processes in Ni-5Cr alloy with low and high-energy grain boundaries. We show that atomic diffusion inside the grain boundary plane is about four times higher than bulk diffusion, at any temperature, and exhibits a typical Arrhenius behavior with a very small energy barrier (0~.8 eV for Cr and 0.7 eV for Ni within 1300-1600 K). Additionally, the fastest diffusing species inverts; Cr diffusion was faster than Ni in the bulk but slower in the grain boundaries. This is attributed to the creation of high cohesive energy clusters of Cr at the grain boundary. Grain boundary migration was also observed to be temperature dependent and appears to be two times higher in the 5% Cr alloy than in pure Ni, highlighting the important role of the alloying element on grain boundary motion.

Simonnin, Pauline GN↗