Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “nuclei”

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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Alpha-decay induced shortening of fission tracks simulated by in situ ion irradiation

The diffusion of defects (e.g., vacancies and interstitials) and elements used for dating (e.g., He and Pb) in a mineral structure is a thermal process: This is the primary assumption used to determine the age and thermal history of minerals. For instance, thermal history reconstruction, through the number and length distribution of tracks produced by spontaneous fission of 238 U, is obtained by assuming a thermal event to be the only energy source for shortening of fission tracks. Here, we report a new, non-thermal energy source that induces additional shortening of fission tracks by the irradiation of alpha-recoils from the alpha-decay of 238 U and 232 Th. We simulate alpha-decay induced track-shortening by combining ion accelerator irradiations with transmission electron microscopy. This allows for the first observation of track-shrinkage during in situ ion irradiation. We show that rather than alpha-particles, alpha-recoils induce a significant shortening of fission tracks by nuclear-collisions. The shortening of track-length can be quantified as a function of alpha-decay event dose. However, apatite is less sensitive than zircon to this non-thermal process. Furthermore, the findings exemplify the interactions among different types of self-irradiation from alpha-particles, alpha-recoils and fission-fragment nuclei in single mineral grains and have important implications for the use of zircon and apatite for radiometric dating and thermochronology.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Water film-driven Mn (oxy)(hydr)oxide nanocoating growth on rhodochrosite

Minerals exposed to moist air stabilize thin water films that drive a score of chemical reactions of great importance to water-unsaturated terrestrial environments. In this study, we identified Mn (oxy)(hydr)oxide nanocoatings formed by the dissolution, oxidation and precipitation of Mn in oxygenated water films grown on rhodochrosite (MnCO 3 ) microparticles. Nanocoatings that could be identified by vibrational spectroscopy, X-ray diffraction, X-ray photoelectron spectroscopy, and (scanning and transmission) electron microscopy formed in water films containing the equivalent of at least 7 monolayers (~84 H 2 O/nm 2 ). These films were formed by exposing microparticles to moist air with at least 50% relative humidity (RH). Films of neutral pH reacted up to 14% of the Mn II located in the topmost ~5 nm region of the microparticles in atmospheres of up to 90% RH for 7 d. These reactions produced MnOOH, birnessite (MnO 2 ) and hausmannite (Mn 3 O 4 ) nanoparticles of low crystallinity, while exposure to atmospheric air for 1 yr. converted only 2% of Mn II in this region to MnOOH. In contrast, reactions in alkaline water films converted up to ~75% of the Mn II but only after 16 d of reaction. These films produced MnOOH and MnO 2 of low crystallinity, as well as crystalline hausmannite. Kinetic modeling of the time-resolved growth of the Mnsingle bondO stretching vibrational bands of these nanocoatings revealed two concurrent reaction processes. A 1 rst -order process was assigned to nucleation events terminating only after a few hours, and a 0-order process was assigned to the sustained growth of nanocoatings from these nuclei over longer reaction time. By identifying nanocoatings formed by water film-driven reactions on rhodochrosite, our study adds new insight into mineralogical transformations relevant to anoxic–oxic boundaries in water-unsaturated environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Lithium and boron isotopic compositions of olivine in chondrules from carbonaceous and ordinary chondrite meteorites: Implications for the origin of solar 11 B/ 10 B ratio

We report the origin of solar 11 B/ 10 B ratio ~4 remains an open question. It has been thought that a significant portion of boron in the Solar System was derived from continuous spallation nucleosynthesis during interactions between Galactic Cosmic Rays and C—N—O nuclei in the interstellar medium. However, because GCR-produced boron is characterized by 11 B/ 10 B ~2.5, an endmember with 11 B/ 10 B > 4 is required to account for the solar 11 B/ 10 B ratio. Two leading hypotheses for the sources of 11 B-rich components include low energy spallation in the Sun’s parental molecular cloud and the neutrino process during the supernova explosions. In this study, lithium and boron elemental and isotopic compositions of seven porphyritic olivine chondrules and one isolated olivine crystal from four meteorites (Allende, Yamato 81020, Asuka 12236, and QUE 97008) were determined in-situ to help constrain which of the two nucleosynthetic mechanisms has most likely supplied the forming Solar System with extra 11 B. Apparent isotopic variations in Li/Si, B/Si, δ 7 Li and δ 11 B were found in chondrule olivine crystals, but only three chondrules exhibit statistically resolved δ 11 B heterogeneities. Using these three chondrules as a basis for discussion, we evaluated the processes that could potentially cause elemental and isotopic variations of Li and B. We argue that the data can be best understood in the context of condensation of lithium-boron-rich material onto chondrule precursors in (an) initially heterogeneous gaseous reservoir(s), which could be realized if the Solar System derived 11 B-rich components from a supernova or supernovae.

58 GEOSCIENCES↗
DOE OSTI2023

Observations of multi-ion physics and kinetic effects in a surrogate to the solar CNO reactions

The ‘CNO process’ occurs in heavier stars with finite metallicity in which hydrogen burning is catalyzed in the presence of 12 C. These reactions are more strongly dependent on temperature than the pp cycle reactions, and thus the CNO cycle dominates only in massive stars. For these types of reactions to be studied at ICF facilities such as OMEGA, an implosion platform using heavier nuclei in the fuel and capable of creating ion temperatures on the order of at least 20 keV is required. A potential route to reach these conditions is to take advantage of kinetic effects in low-convergence shock-driven ‘exploding pusher’ implosions. In this experiment, shots were conducted at the OMEGA laser facility using the surrogate reaction 13 C + D. Its cross section is substantially higher than the actual astrophysical CNO reactions. The yield of this reaction in these implosions was much lower than expected. Finally, physical explanations are discussed, with significant species stratification the likely explanation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Steric control of mesocate and helicate formation: Bulky pyrrol-2-yl Schiff base complexes of Zn 2+

Regioisomerism about a phenyl spacer alters the number of nuclei which participate in self-assembly with pyrrole/schiff base ditopic ligands. The bulky benzyl ester substituents favor formation of di- and tetranuclear (but not trinuclear) complexes. Here the resulting unusual tetranuclear zinc molecular square is characterized and helicate versus mesocate formation is discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A missing layer in COVID-19 studies: Transmission of enveloped viruses in mucus-rich droplets

Here we evaluate the influence of mucus layers on the evaporation time and transport of enveloped viruses, including SARS-CoV-2. Enveloped viruses must remain moist to be fully infective. Yet, the Wells model based on water droplets divides respiratory droplets into either quickly evaporated aerosolized particles termed droplet nuclei (<10 s) or liquid droplets that fall to the nearest surface, leaving no physical mechanism for airborne transmission of fully infective enveloped viruses over large distances (greater than a few meters). Yet, the role of mucus layers on evaporation times has not been considered even though the formation of mucus shells around liquid cores of respiratory droplets has been shown experimentally. Here we show that mucus shells increase the drying time by orders of magnitude so that enveloped virions may remain well hydrated and, thus, fully infective at substantial distances. Further, this provides a mechanism by which infective enveloped virus particles can transmit as aerosols within buildings and between buildings over extended distances. This analysis is important because public health agencies typically follow the Wells model to establish health policies including social/physical distancing guidelines.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Mechanism of H 2 plasma-enabled reduction of hematite thin films

Hydrogen plasma is gaining significant interest as a promising pathway for direct iron ore reduction and for lowering process temperatures but the reduction mechanism remains poorly understood. In this work we analyzed the plasma and thermal reduction of thin-film hematite (Fe 2 O 3 ) at temperatures below 340 °C using X-ray diffraction and scanning electron microscopy with energy-dispersive X-ray spectroscopy. Plasma reduced the incubation period by an order of magnitude and increased the reduction rate by a factor of 2.6 compared to thermal reduction. Plasma-produced H-atoms facilitate the formation of numerous iron nucleation sites, bypassing the energetically unfavorable dissociative adsorption of H 2 on iron oxide. These iron nuclei can autocatalyze the reduction of the surrounding hematite via a hydrogen spillover mechanism. Our results demonstrate that plasma-derived H-atoms primarily impact the initial nucleation-limited stage. These new insights provide a mechanistic framework that can aid the implementation and optimization of hydrogen plasma-assisted iron oxide reduction at reduced temperatures.

08 HYDROGEN↗
DOE OSTI2020

Modeling of the thermo-mechanical response and texture evolution of WE43 Mg alloy in the dynamic recrystallization regime using a viscoplastic self-consistent formulation

This paper presents a microstructure sensitive model for predicting mechanical response and texture evolution of metals in the dynamic recrystallization regime. A recently proposed viscoplastic self-consistent (VPSC) formulation for the prediction of recrystallization driven by strain energy and intragranular misorientation is extended to hexagonal close-packed (hcp) metals. The model is applied to the dynamic recrystallization of magnesium alloy WE43 at different temperatures and strain rates. Model predictions in terms of stress-strain response and texture evolution are compared to the experimental measurements and acceptable agreement is achieved. According to the model predictions, superplastic behavior of nuclei was found to be the dominant softening mechanism at high temperatures and low strain rates. High concentration of precipitates at the grain boundaries and presence of alloying elements are the likely causes of low boundary mobility, resulting in nucleation dominated dynamic recrystallization. Relatively strong basal compression textures indicate dominant activity of basal slip, which can be achieved only through large difference in slip resistance between soft basal and hard prismatic and pyramidal modes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase transformation kinetics model for metals

We develop a new model for phase transformation kinetics in metals by generalizing the Levitas–Preston (LP) phase field model of martensite phase transformations (see Levitas and Preston (2002a,b) and Levitas et al. (2003)) to arbitrary pressure. Furthermore, we account for and track: the interface speed of the pressure-driven phase transformation, properties of critical nuclei, as well as nucleation at grain sites and on dislocations and homogeneous nucleation. The volume fraction evolution of each phase is described by employing KJMA (Kolmogorov, 1937; Johnson and Mehl, 1939; Avrami, 1939, 1940, 1941) kinetic theory. We then test our new model for iron under ramp loading conditions and compare our predictions for the α → ϵ iron phase transition to experimental data of Smith et al. (2013). In conclusion, more than one combination of material and model parameters (such as dislocation density and interface speed) led to good agreement of our simulations to the experimental data, thus highlighting the importance of having accurate microstructure data for the sample under consideration.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Lattice dynamics of high-pressure hydrides studied by inelastic neutron scattering

Due to the small mass and anomalously large neutron scattering cross-section of proton (about 80 barns compared to a few barns for other nuclei), inelastic neutron scattering is considered as one of the most effective tools in studying optical vibrations of hydrogen atoms in metal hydrides. The current review is focused on the binary hydrides of 3d- and 4d-metals of groups VI–VIII, which were produced at high hydrogen pressures of several gigapascals in relatively large quantities of hundreds of mg, quenched to low temperature and studied by INS ex situ at ambient pressure with high statistical accuracy. One of the unusual effects revealed by INS is a strong increase in the strength of the metal-hydrogen interactions with decreasing atomic number of the d-metal accompanied by an increase in the Me-H distance. Based on the available experimental results, the spectra g(E) of the phonon density of states and temperature dependencies CV(T) of the heat capacity at constant volume at T up to 1000 K have been derived in this paper and presented both in the figures and in digital form. This provides the reference data for the theoretical investigations of the crystal structures and compositions of new practically important hydrides giving the opportunity to validate calculation methods by comparing the calculated g(E) and CV(T) with the accurate experimental dependencies for the binary hydrides. Recent INS studies showed [R.A. Klein et al., J. Alloy. Compd. 894 (2022) 162381] that the fingerprints of anomalously short H-H separations of 1.6 Å violating the “2 Å rule” can be easily and unambiguously identified in the complex INS spectra of quaternary hydrides (La,Ce)NiInH 1+x . This makes neutron spectroscopy an attractive means for obtaining valuable data in the search for novel hydrides with a record high hydrogen capacity.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Effect of Sn microalloying on the nucleation of L1 2 Al 3 Zr precipitates in a dilute aluminum-zirconium alloy

While L1 2 -Al 3 Zr nanoprecipitates provide a balance between strengthening and good electrical conductivity, the precipitation of L1 2 -Al 3 Zr in aluminum requires aggressive heat treatments. An improved age-hardening response was observed during isochronal aging of an Al-0.24Zr (wt%) alloy when microalloyed with Sn. A new mechanism termed Low melting point Element-Assisted Nucleation (LEAN) is proposed to explain the lower temperature nucleation of L1 2 -Al 3 Zr precipitates observed in this alloy based on the addition of a low melting point element, such as Sn. Characterization verified the first-principles density functional theory prediction that Zr and Sn atoms cluster during homogenization owing to the favorable binding energy of Zr-Sn-vacancy triplets. Direct microstructural observations revealed these clusters form Sn nanoprecipitates that assist the nucleation of L1 2 -Al 3 Zr at 200°C, where L1 2 -Al 3 Zr precipitation is not expected due to the low diffusivity of Zr atoms in Al. At higher temperatures (≳350°C), the acceleration of L1 2 -Al 3 Zr precipitation is driven by faster Zr diffusion in Al with Sn microalloying and the nuclei formed via the LEAN mechanism. In conclusion, this combination of mechanisms explains the improvement in age hardening through L1 2 -Al 3 Zr precipitation with Sn microalloying.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of defect formation at the early stage of PVT-grown 4H-SiC crystals

Here, several 4° off-axis 4H-SiC wafers with several hundred microns of initial-stage growth by PVT method are investigated by Synchrotron Monochromatic Beam X-ray Topography (SMBXT). Defect behavior across the seed/newly grown layer interface are demonstrated. Comparison of early stage grown layers to seed sample indicates generation of threading edge dislocation (TED) and threading screw dislocation (TSD)/ threading mixed dislocation (TMD) pairs at the interface while most basal plane dislocations (BPDs) are deflected into TEDs. The (0001) facet of the crystal is already formed at early stage growth at the edge of the wafer and high nitrogen incorporation in facet leads to conditions favorable for nucleation and glide of Shockley/double Shockley faults with layers of 3C-SiC deposited on facet acting as nuclei. Unique-shaped dislocations are observed at early stage growth, which are caused by deflection of TSDs/TMDs and TEDs by macrosteps near the periphery of the sample and the subsequent glide of the a components. The effect of the quality of the seed surface before growth is manifested as randomly oriented arrays of pairs of TEDs and TSDs/TMDs on the as grown surface resulting from residual surface damage from scratches.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Twin nucleation and growth in hexagonal close-packed metals: The role of slip-mediated plasticity on twin embryo formation and evolution

Twinning is a key deformation mechanism in hexagonal close-packed (hcp) metals, which are typified by a lack of easily activated slip systems that can accommodate a general state of loading. Pragmatically, the nucleation and evolution of twin domains occurs concomitantly with slip, such that the eventual twin network is conditioned by both external and internal stresses resulting, among others, from the evolution of dislocations. However our understanding of the interplay between dislocations, and twin nucleation and stability remains limited. This work focuses on elucidating the influence of dislocation-mediated plasticity on the formation, growth, and stability of twin embryos. First, a new mesoscale spectral crystal plasticity-twinning framework is developed and used to quantify the change in the free energy landscape following the nucleation {$10\bar{1}2$} of twins in Mg. Representative twin morphologies are modeled under conditions of limited and profuse slip activity, which are emulative of small- and bulk-scale samples, respectively. Then, the driving traction profiles around twin embryos are investigated via a sharp interface approach to obtain insights into how concurrent slip-mediated plasticity can influence the growth/stabilization of nanometric twins. The driving traction profiles are further utilized to determine the stability of twin embryos post loading. The initial dislocation density in the samples, and within the different domains (i.e., twin vs. parent), is seen to have a significant effect on the twin nucleation stress. Namely, the activation of high levels of concomitant plasticity in the parent grain is seen to significantly drive the formation of nanometric twin nuclei at stresses as low as 250 MPa. Further, the sharp interface analysis reveals that profuse plasticity in the parent grain simultaneously alters the forward and back stresses, such that the magnitude/polarity of the driving tractions become increasingly favorable for nanometric twin growth when slip is active. Finally, prior plasticity in the parent grain is seen to result in favorable driving tractions for nanometric twin growth, even at applied stresses as low as ~ 100 MPa. In conclusion, these results are in stark contrast to a case without any dislocations, wherein applied stresses as high as ~ 500 MPa are necessary to grow the twin domains.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Double echo symmetry-based REDOR and RESPDOR pulse sequences for proton detected measurements of heteronuclear dipolar coupling constants

1 H{X} symmetry-based rotational echo double resonance pulse sequences (S-REDOR) and symmetry-based rotational echo saturation pulse double resonance (S-RESPDOR) solid-state NMR experiments have found widespread application for 1 H detected measurements of difference NMR spectra, dipolar coupling constants, and internuclear distances under conditions of fast magic angle spinning (MAS). In these experiments the supercycled $\text{R4}^2_1 (\text{SR4}^2_1)$ symmetry-based recoupling pulse sequence is typically applied to the 1 H spins to reintroduce heteronuclear dipolar couplings. However, the timing of $\text{SR4}^2_1$ and other symmetry-based pulse sequences must be precisely synchronized with the rotation of the sample, otherwise, the evolution of 1 H CSA and other interactions will not be properly refocused. For this reason, significant distortions are often observed in experimental dipolar dephasing difference curves obtained with S-REDOR or S-RESPDOR pulse sequences. Here we introduce a family of double echo (DE) S-REDOR/S-RESPDOR pulse sequences that function in an analogous manner to the recently introduced $t_1$-noise eliminated (TONE) family of dipolar heteronuclear multiple quantum coherence (D-HMQC) pulse sequences. Through numerical simulations and experiments the DE S-REDOR/S-RESPDOR sequences are shown to provide dephasing difference curves similar to those obtained with S-REDOR/S-RESPDOR. However, the DE sequences are more robust to the deviations of the MAS frequency from the ideal value that occurs during typical solid-state NMR experiments. In this work, the DE sequences are shown to provide more reliable 1 H detected dipolar dephasing difference curves for nuclei such as 15 N (with isotopic labelling), 183 W and 35 Cl. The double echo sequences are therefore recommended to be used in place of conventional S-REDOR/S-RESPDOR sequences for measurement of weak dipolar coupling constants and long-range distances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

On the effects of quadrupolar relaxation in Earth’s field NMR spectra

There is growing interest in using low-field magnetic resonance experiments for routine chemical characterization. Earth’s field NMR is one such technique that can garner structural information and enable sample differentiation with low cost and highly portable designs. The resulting NMR spectra are primarily influenced by $J$-couplings, resulting in so-called $J$-coupled spectra (JCS). Many small molecules include atoms with NMR-active nuclei that are quadrupolar either at natural abundance or are often isotopically enriched (e.g., 2 H, 6 Li, 11 B, 14 N, 17 O, etc.) where the effects of quadrupolar J-couplings and relaxation on JCS of strongly- and weakly-coupled spin systems have not been explored to date. Herein, using a set of seven fluoropyridine samples with unique substitution and $J$-couplings, we demonstrate that the 14 N relaxation rates can induce drastic line-broadening in the JCS. This includes a previously unexplored unique line broadening mechanism enabled by strongly coupled spins at low-field. In conclusion, numerical simulations are used to model and refine the magnitudes and signs of $J$-couplings, as well as indirectly determine the 14 N relaxation rates in a single 1D experiment that has a higher fidelity than observed in high-field NMR experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The Effects of Mixing Multi-Component HLW Glasses on Spinel Crystal Size

The Hanford Waste Treatment and Immobilization Plant will vitrify radioactive waste into borosilicate glass. The high-level waste (HLW) glass formulations are constrained by processing and property requirements, including restrictions aimed at avoiding detrimental impacts of spinel crystallization in the melter. To understand the impact of glass chemistry on crystallization, two HLW glasses precipitating small (?5 µm) spinel crystals were individually mixed with a glass that precipitated large (?45 µm) spinel crystals in ratios of 25, 50, and 75 wt%. The size of spinel crystals in the mixed glasses varied from 5 to 20 µm. Small crystal size was attributed to: (1) high concentrations of nuclei due to the presence of ruthenium oxide and (2) chromium oxide aiding high rates of nucleation. Results indicate that the spinel crystal size can be controlled using chromium oxide and/or noble metal concentrations in the melt, even in complex mixtures like HLW glasses. Small crystals tend to settle slowly, so they are acceptable in the melter without a risk of failure. Allowing higher concentrations of spinel-forming waste components in the waste glass enables glass compositions with higher waste loading, thus increasing plant operational flexibility. An additional benefit to the presence of chromium oxide in the glass composition is the potential for the oxide to protect melter walls against corrosion.

Lonergan, Charmayne E.↗
DOE OSTI2021

Ab initio study and assignment of electronic states in molecular RaCl

Radium compounds have attracted recently considerable attention due to both development of experimental techniques for high-precision laser spectroscopy of molecules with short-lived nuclei and amenability of certain radium compounds for direct cooling with lasers. Currently, radium monofluoride (RaF) is one of the most studied molecules among the radium compounds, both theoretically and recently also experimentally. Complementary studies of further diatomic radium derivatives are highly desired to assess the influence of chemical substitution on diverse molecular parameters, especially on those connected with laser cooling, such as vibronic transition probabilities, and those related to violations of fundamental symmetries. Here in this article high-precision ab initio studies of electronic and vibronic levels of diatomic radium monochloride (RaCl) are presented. Recently developed approaches for treating electronic correlation with Fock-space coupled cluster methods are applied for this purpose. Theoretical results are compared to an early experimental investigation by Lagerqvist and used to partially reassign the experimentally observed transitions and molecular electronic levels of RaCl. Effective constants of $\mathscr{P}$-odd hyperfine interaction W a and $\mathscr{P, T}$-odd scalar-pseudoscalar nucleus-electron interaction Ws in the ground electronic state of RaCl are estimated within the framework of a quasirelativistic Zeroth-Order Regular Approximation approach and compared to parameters in RaF and RaOH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗