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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 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Chemical and structural characterization of particulate fallout isolated from air-filters

We report particulate nuclear fallout is the radioactive byproduct of a nuclear event formed by the mixture of proximate environmental materials with vaporized bomb debris. The fallout debris can be transported into the atmosphere during cloud rise, raining out locally and dispersing globally constituting a radiation hazard and contributing to the distribution of anthropogenic radionuclides in the environment. Questions remain on how entrainment of environmental material in the fireball affects fallout formation processes and radionuclide incorporation and distribution during cooling. To inform the characterization of fallout including the development of fallout size distributions and how radionuclides are incorporated into fallout debris where entrainment plays a role, we analyzed an archived historic US air-filter collected by aircraft in the aftermath of ground interacting nuclear tests. Particulate fallout collected on the filter was isolated and analyzed using scanning electron microscopy (SEM), transmission electron microscopy (TEM) and NanoSIMS (Secondary Ion Mass Spectrometry) to determine chemistry, structure, morphology, and size of the particles. Results demonstrate that the particles isolated from the filter have spherical shape, display complex internal structures, and are mainly composed of Fe and Si oxides. In these spherical particles, Pu is preferentially associated with Fe-rich composition. The characterization of fallout particulate samples can provide information on nucleation and particle growth from the vapor phase to improve modeling and simulation of fallout hazards.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Advanced strategies for the development of porous carbon as a Li host/current collector for lithium metal batteries

Lithium metal is considered a promising anode material for high-energy-density rechargeable batteries because of its high specific theoretical capacity (3860 mAh g -1 , low mass density (0.534 g cm -3 ), and low electrochemical redox potential (-3.04 V vs. the standard hydrogen electrode). However, the high reactivity of Li with the electrolyte leads to the formation of an unstable solid electrolyte interphase (SEI) and continuous side reactions. Also, the non-uniform lithium-ion flux and infinite volume expansion of Li metal cause the growth of Li dendrites. These pose significant safety challenges and cause rapid capacity fading of the lithium metal batteries (LiMBs). To resolve these issues, a low-cost, easily processed, lightweight, high-performance carbon-based porous matrix is considered promising to host Li metal deposition. The three-dimensional (3D) porous nano/microstructured carbon provides sufficient space for Li accommodation during Li plating, buffers the volume changes during Li plating/stripping, and lowers the effective current density contributing to dendrite-free Li deposition. Besides, the outstanding electrochemical and mechanical stability, flexibility and the high electronic conductivity enable the nano/microstructured carbon to serve as both Li host and current collector. The development of 3D carbon/Li composite by mechanical roll-press techniques not only eliminates the complex and risky procedure of making carbon/Li composite based on Li plating or molten Li infusion but also stabilizes the capacity at higher Li plating/stripping rates. Recently, there is an advancement in the lithiophilic decorations of 3D structure to introduce sufficient nucleation sites and the development of artificial SEI on top of the 3D matrix to suppress Li dendrite formation. Such 3D structural modifications create a uniform electric field, lower the Li nucleation overpotential, provide strong mechanical and chemical stability, and stabilize the interface thereby inhibiting the degradation of lithium and the electrolyte. Here we summarize the research progress on porous carbon/Li composites in terms of materials type, structure, fabrication technique, their electrochemical battery performance, and identify the critical challenges that need to be addressed for high-energy-density practical LiMBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Nucleation and Growth of PbBrF Crystals at the Liquid Mercury–Electrolyte Interface Studied by Operando X-ray Scattering

In this work, detailed in operando studies of electrochemically induced PbBrF deposition at the liquid mercury/liquid electrolyte interface are presented. The nucleation and growth were monitored using time-resolved X-ray diffraction and reflectivity combined with electrochemical measurements, revealing a complex potential-dependent behavior. PbBrF deposition commences at potentials above –0.7 V with the rapid formation of an ultrathin adlayer of one unit cell thickness, on top of which (001)-oriented three-dimensional crystallites are formed. Two potential regimes are identified. At low overpotentials, slow growth of a low surface density film of large crystals is observed. At high overpotentials, crossover to a potential-independent morphology occurs, consisting of a compact PbBrF deposit with a saturation thickness of 25 nm, which forms within a few minutes. This potential behavior can be rationalized by the increasing supersaturation near the interface, caused by the potential-dependent Pb2+ deamalgamation, which changes from a slow reaction-controlled process to a fast transport-controlled process in this range of overpotentials. In addition, growth on the liquid substrate is found to involve complex micromechanical effects, such as crystal reorientation and film breakup during dissolution.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A rapid thioacidolysis method for biomass lignin composition and tricin analysis

Abstract Background Biomass composition varies from plant to plant and greatly affects biomass utilization. Lignin is a heterogeneous phenolic polymer derived mainly from p -coumaryl, coniferyl, and sinapyl alcohols and makes up to 10–25% of lignocellulosic biomass. Recently, tricin, an O -methylated flavone, was identified as a lignin monomer in many grass species. Tricin may function as a nucleation site for lignification and is advocated as a novel target for lignin engineering to reduce lignin content and improve biomass digestibility in grasses. Thioacidolysis is an analytical method that can be adapted to analyze both lignin monomeric composition and tricin content in the lignin polymer. However, the original thioacidolysis procedure is complex, laborious, and time consuming, making it difficult to be adopted for large-scale screening in biomass research. In this study, a modified, rapid higher throughput thioacidolysis method was developed. Results In combination with gas chromatography–mass spectrometry (GC–MS) and liquid chromatography–mass spectrometry (LC–MS), the modified thioacidolysis method can be used to simultaneously characterize the lignin composition and tricin content using 2–5 mg of dry samples. The modified method eliminates the solvent extraction and drastically improves the throughput; 80 samples can be processed in one day per person. Our results indicate that there is no significant difference in the determination of lignin S/G ratio and tricin content between the original and modified methods. Conclusions A modified thioacidolysis protocol was established. The results demonstrate that the modified method can be used for rapid, high-throughput, and reliable lignin composition and tricin content analyses for screening transgenic plants for cell wall modifications or in large-scale genome-wide association studies (GWAS).

09 BIOMASS FUELS↗
NASA NTRS1991

Preliminary results on the fracture analysis of multi-site cracking of lap joints in aircraft skins

This paper presents results of a fracture mechanics analysis relevant to fatigue crack growth at rivets in lap joints of aircraft skins are presented. Multi-site damage (MSD) is receiving increased attention within the context of problems of aging aircraft. Fracture analyses previously carried out include small-scale modeling of rivet/skin interactions, larger-scale two-dimensional models of lap joints similar to that developed here, and full scale three-dimensional models of large portions of the aircraft fuselage. Fatigue testing efforts have included flat coupon specimens, two-dimensional lap joint tests, and full scale tests on specimens designed to closely duplicate aircraft sections. Most of this work is documented in the proceedings of previous symposia on the aging aircraft problem. The effect MSD has on the ability of skin stiffeners to arrest the growth of long skin cracks is a particularly important topic that remains to be addressed. One of the most striking features of MSD observed in joints of some test sections and in the joints of some of the older aircraft fuselages is the relative uniformity of the fatigue cracks from rivet to rivet along an extended row of rivets. This regularity suggests that nucleation of the cracks must not be overly difficult. Moreover, it indicates that there is some mechanism which keeps longer cracks from running away from shorter ones, or, equivalently, a mechanism for shorter cracks to catch-up with longer cracks. This basic mechanism has not been identified, and one of the objectives of the work is to see to what extent the mechanism is revealed by a fracture analysis of the MSD cracks. Another related aim is to present accurate stress intensity factor variations with crack length which can be used to estimate fatigue crack growth lifetimes once cracks have been initiated. Results are presented which illustrate the influence of load shedding from rivets with long cracks to neighboring rivets with shorter cracks. Results will also be included for the effect of residual stress due to the riveting process itself. All the results presented in this paper should be regarded as preliminary in the sense that further work by ourselves and others will be required to validate them and to establish their sensitivity to more embellished modelling assumptions.

Aging Aircraft↗
NASA NTRS2001

The Role of Convection and Growth Competition in Phase Selection in Microgravity: Controlled Convection in the Containerless Processing of Steel Alloys

Containerless processing using electromagnetic levitation (EML) is a powerful technique in the investigation of reactive molten metal systems. On ground, the power required to overcome the weight of the sample is sufficient to cause significant heating and induce substantial melt convection. In microgravity, the heating and positioning fields may be decoupled and the field strength may be varied to achieve the desired level of convection within the limits set by the geometry of the levitation coil and the sample size. From high-speed digital images of the double recalescence behavior of Fe-Cr-Ni alloys in ground-based testing and in reduced-gravity aboard the NASA KC-135 parabolic aircraft, we have shown that phase selection can be predicted based on a growth competition model. An important parameter in this model is the delay time between primary nucleation and subsequent nucleation of the stable solid within the liquid/metastable solid array. This delay time is a strong function of composition and a weak function of the undercooling of the melt below the metastable liquidus. From the results obtained during the first Microgravity Sciences Laboratory (MSL-1) mission, we also know that convection may significantly influence the delay time, especially at low undercoolings. Currently, it is unclear what mechanism controls the formation of a heterogeneous site that allows nucleation of the austenitic phase on the pre-existing ferrite skeleton. By examining the behavior of the delay time under different convective conditions, we hypothesize that we can differentiate between several of these mechanisms to gain an understanding of how to control microstructural. evolution. We will anchor these predictions by examining samples quenched at different times following primary recalescence in microgravity. A second important parameter in the growth competition model is the identification of the growth rate of the stable phase into the semi-solid array that formed during primary recalescence. Current dendritic growth theory is inadequate in predicting solidification behavior under these conditions as metallographic analyses show that stable phase growth proceeds along the interface between the metastable solid and residual liquid. Since growth velocity is independent of the initial undercooling relative to the metastable liquidus, we hypothesize that purely thermal effects can be separated from other important growth model parameters by careful selection of the liquid composition in a ternary system.

Matson, D. M.↗
DOE OSTI2021

Atomistic insights into the nucleation and growth of platinum on palladium nanocrystals

Abstract Despite the large number of reports on colloidal nanocrystals, very little is known about the mechanistic details in terms of nucleation and growth at the atomistic level. Taking bimetallic core-shell nanocrystals as an example, here we integrate in situ liquid-cell transmission electron microscopy with first-principles calculations to shed light on the atomistic details involved in the nucleation and growth of Pt on Pd cubic seeds. We elucidate the roles played by key synthesis parameters, including capping agent and precursor concentration, in controlling the nucleation site, diffusion path, and growth pattern of the Pt atoms. When the faces of a cubic seed are capped by Br − , Pt atoms preferentially nucleate from corners and then diffuse to edges and faces for the creation of a uniform shell. The diffusion does not occur until the Pt deposited at the corner has reached a threshold thickness. At a high concentration of the precursor, self-nucleation takes place and the Pt clusters then randomly attach to the surface of a seed for the formation of a non-uniform shell. These atomistic insights offer a general guideline for the rational synthesis of nanocrystals with diverse compositions, structures, shapes, and related properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optical spectroscopy and modeling of uranium gas-phase oxidation: Progress and perspectives

We report that studies related to U gas-phase oxidation through plasma- and thermo-chemistry are important for many fields, including environmental monitoring, forensic analysis, debris analysis in a weapon detonation event, and nucleation physics. Recently, significant efforts have been made to understand the chemical pathways involved in the progression from U atoms to diatoms (UO) and polyatomic molecules (UxOy), employing optical spectroscopy tools and computational modeling. In many studies, laser ablation of U or a U-containing flow reactor are used as a highly resource-efficient, repeatable, tunable, and lab-scale testbed for studying gas-phase oxidation in U plasmas. The spectroscopic analysis of high-temperature gas-phase oxidation of U is challenging due to the congested U spectra, resolution limitations of instrumentation, and the numerous chemical reaction pathways possible. This article focuses on the current understanding and challenges related to studying U plasma chemistry, specifically U gas-phase oxidation and molecular formation, via optical spectroscopy of plasmas and associated computational and spectral modeling. The physical and chemical processes involved in the evolution from U atoms to U oxide molecules to nanoparticles and agglomerates (i.e., debris) are discussed in the context of optical spectroscopic studies. The article concludes by highlighting opportunities for future research efforts based on existing knowledge published in the literature.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2021

Nucleation and growth of blue phase liquid crystals on chemically-patterned surfaces: a surface anchoring assisted blue phase correlation length

In condensed matter, the correlation length is an essential parameter which describes the distance over which a material maintains its structural properties. In liquid crystals, for the orientational order parameter this characteristic length is of the order of nanometers, while in solid crystals it can extend to macroscopic length scales. Here, we report the measurement of the correlation length, or persistence length, of the crystallographic orientation of blue phases (BPs)—chiral liquid crystals with long-range 3D-crystalline structures and submicron-sized lattice-parameters. These materials exhibit phase transformations that have been identified as the liquid analog of crystal-crystal martensitic transformations. In this work, we use liquid epitaxial growth to achieve spontaneous BP-crystal nucleation and subsequent growth. Specifically, we design patterned substrates made of a binary array of regions with different liquid crystal anchoring, which facilitate a uniform nucleation and growth of BP-crystals with (100)-lattice orientation and a simple cubic symmetry. Furthermore, our results indicate that this simple cubic BP, the so-called blue phase II (BPII), forms first on the patterned surface, thereby propagating the growth of domains in directions parallel or perpendicular to the patterned regions. These results are used to understand the emergence of a surface anchoring assisted BPII-correlation length, taken as the distance over which the BP preserves its lattice orientation, as a function of time and pattern characteristics. We found that BPII single crystals can be achieved on patterned regions whose lateral dimensions are equal to or larger than 10 μm, consistent with our measurements of the BPII-correlation length. This newly acquired understanding of the role of surfaces on the formation of BPs is then used to design processes that permit formation of macroscopically large mono-domain, single-crystal BPs by relying on significantly reduced patterned areas (only part of the area is patterned), a feature that could benefit the applications of this intriguing class of materials.

correlation length↗
DOE OSTI2021

Effect of a novel starch-based temperature rise inhibitor on cement hydration and microstructure development: The second peak study

Temperature rise inhibitor (TRI) modifies the exothermic process of cement hydration at early age and mitigates the buildup of cumulative heat, which sheds new light on solving the thermal cracking issue. After the main hydration peak, a broader “second peak” appears and brings the cumulative heat back to normal level within 7 days (for additions less than 0.15%). This study shows that the “second peak” can be attributed, almost exclusively, to C{sub 3}S hydration while triggered by C{sub 3}A hydration. In a pure C{sub 3}S system, the heat flow is depressed by TRI during the main hydration peak but never recovers after. In a monophase system composed of C{sub 3}S, C{sub 3}A and gypsum or a real cement paste, the ongoing precipitation of ettringite helps to pump out TRI polymer from the pore solution and eliminate the restriction on C-S-H nucleation. Afterwards, the precipitation of C-S-H accelerates again to form the “second peak”.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A strainmeter array as the fulcrum of novel observatory sites along the Alto Tiberina Near Fault Observatory

Fault slip is a complex natural phenomenon involving multiple spatiotemporal scales from seconds to days to weeks. To understand the physical and chemical processes responsible for the full fault slip spectrum, a multidisciplinary approach is highly recommended. The Near Fault Observatories (NFOs) aim at providing high-precision and spatiotemporally dense multidisciplinary near-fault data, enabling the generation of new original observations and innovative scientific products. The Alto Tiberina Near Fault Observatory is a permanent monitoring infrastructure established around the Alto Tiberina fault (ATF), a 60 km long low-angle normal fault (mean dip 20°), located along a sector of the Northern Apennines (central Italy) undergoing an extension at a rate of about 3 mm yr –1 . The presence of repeating earthquakes on the ATF and a steep gradient in crustal velocities measured across the ATF by GNSS stations suggest large and deep (5–12 km) portions of the ATF undergoing aseismic creep. Both laboratory and theoretical studies indicate that any given patch of a fault can creep, nucleate slow earthquakes, and host large earthquakes, as also documented in nature for certain ruptures (e.g., Iquique in 2014, Tōhoku in 2011, and Parkfield in 2004). Nonetheless, how a fault patch switches from one mode of slip to another, as well as the interaction between creep, slow slip, and regular earthquakes, is still poorly documented by near-field observation. With the strainmeter array along the Alto Tiberina fault system (STAR) project, we build a series of six geophysical observatory sites consisting of 80–160 m deep vertical boreholes instrumented with strainmeters and seismometers as well as meteorological and GNSS antennas and additional seismometers at the surface. By covering the portions of the ATF that exhibits repeated earthquakes at shallow depth (above 4 km) with these new observatory sites, we aim to collect unique open-access data to answer fundamental questions about the relationship between creep, slow slip, dynamic earthquake rupture, and tectonic faulting.

58 GEOSCIENCES↗
DOE OSTI2025

Thermodynamics of calcium binding to heparin: Implications of solvation and water structuring for polysaccharide biofunctions

Heparan sulfates are found in all animal tissues and have essential roles in living systems. This family of biomacromolecules modulates binding to calcium ions (Ca 2+ ) in low free energy reactions that influence biochemical processes from cell signaling and anticoagulant efficacy to biomineralization. Despite their ubiquity, the thermodynamic basis for how heparans and similarly functionalized biomolecules regulate Ca 2+ interactions is not yet established. Using heparosan (Control) and heparins with different positions of sulfate groups, we quantify how SO 3 − and COO − content and SO 3 − position modulate Ca 2+ binding by isothermal titration calorimetry. The free energy of all heparin-Ca2+ interactions (ΔG rxn ) is dominated by entropic contributions due to favorable water release from polar, hydrophilic groups. Heparin with both sulfate esters (O-SO 3 − ) and sulfamides (N-SO 3 − ) has the strongest binding to Ca 2+ compared to heparosan and to heparin with only O-SO 3 − groups (~3X). By linking Ca 2+ binding thermodynamics to measurements of the interfacial energy for calcite (CaCO 3 ) crystallization onto polysaccharides, we show molecule-specific differences in nucleation rate can be explained by differences in water structuring during Ca 2+ interactions. A large entropic term (-TΔS rxn ) upon Ca 2+ –polysaccharide binding correlates with high interfacial energy to CaCO 3 nucleation. Combining our measurements with literature values indicates many Ca 2+ –polysaccharide interactions have a shared thermodynamic signature. The resulting enthalpy–entropy compensation relationship suggests these interactions are generally dominated by water restructuring involving few conformational changes, distinct from Ca 2+ –protein binding. Our findings quantify the thermodynamic origins of heparin-specific interactions with Ca 2+ and demonstrate the contributions of solvation and functional group position during biomacromolecule-mediated ion regulation.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

EGS Collab Experiment 1: SIMFIP Notch-164 GRL Paper

Characterizing the stimulation mode of a fracture is critical to assess the hydraulic efficiency and the seismic risk related to deep fluid manipulations. We have monitored the three-dimensional displacements of a fluid-driven fracture during water injections in a borehole at ~1.5 km depth in the crystalline rock of the Sanford Underground Research Facility (USA). The fracture initiates at 61% of the minimum horizontal stress by micro-shearing of the borehole on a foliation plane. As the fluid pressure increases further, borehole axial and radial displacements increase with injection time highlighting the opening and sliding of a new hydrofracture growing ~10 m away from the borehole, in accordance with the ambient normal stress regime and in alignment with the microseismicity. Our study reveals how fluid-driven fracture stimulation can be facilitated by a mixed-mode process controlled by the complex hydromechanical evolution of the growing fracture. The data presented in this submission refer to the SIMFIP measurements and analyses of the stimulation tests conducted on the 164 ft (50 m) notch of the Sanford Underground Research Facility (SURF), during the EGS-Collab test 1. In addition to the datafiles, there is the draft of a manuscript submitted to Geophysical Research Letters (GRL).

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Mixed-anion electrolytes: from bulk speciation to interfacial dynamics in divalent metal electrodeposition

Mixing anions is emerging as a promising strategy for multivalent electrolyte design, allowing for adjustment of the solvation structure of bulk cations and enhancing the efficiency of electrochemical processes (e.g. metal deposition for batteries and catalysis). Further progress in electrolyte development requires a fundamental understanding of how tailored electrolyte speciation in mixed anion systems can modify the dynamic electrochemical interface during metal cycling. In this study, we present an anode-focused mechanistic study of exemplar Mg electrolytes containing three different secondary anions, correlating electrochemical behavior with bulk speciation and operando interfacial dynamics. Electrospray Ionization-Mass Spectrometry (ESI-MS) results reveal a general trend of forming mixed anion contact ion pairs (CIPs) across various anions, with the extent of ion pairing influenced by the association strength of the secondary anion. Operando multiharmonic electrochemical quartz crystal microbalance with dissipation (EQCM-D) reveals how these bulk species influence interfacial mass uptake, viscoelasticity, and solvent-coupled hydrodynamic behavior during deposition and stripping. The results indicate that Mg-containing ion pairs and solvated complexes shape adsorption, nucleation, and deposit growth, leading to distinct anion-dependent interphases ranging from more permeable, solvent-coupled layers to relatively compact and rigid deposits. This work establishes a quantitative link between bulk speciation and interfacial dynamics in divalent metal electrodeposition and provides mechanistic guidance for electrolyte design.

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

Coalescence of GaP on V-Groove Si

In recent years, better understanding and control over the formation of crystalline defects during the direct epitaxy of III-V semiconductors on Si substrates via metal organic vapor phase epitaxy (MOVPE) has enabled large gains in III-V-on-Si solar cell efficiency, pointing to pathway to lower-cost, high-performance III-V solar cells. However, such results have only been achieved on costly chemo-mechanically-polished (CMP) Si wafers. The use of V-groove nanopatterned Si substrates has demonstrated similarly high-crystalline-quality III-V-on-Si epitaxy, but also can be combined with lower-cost polishing techniques. Although they offer a potential cost advantage, growth on V-groove substrates adds challenges not present for epitaxy on planar wafers (the III-V material must be coalesced into a thin film after an initial nucleation stage). MOVPE growth conditions that promote highly facet-selective lateral growth needed for coalescence are generally actively avoided for conventional thin fim growth, so growth conditions need to be re-developed for V-groove-based epitaxy. Additionally, coalescence add complexity to the dislocation dynamics related to lattice relaxation, so strategies used to keep threading dislocation density (TDD) low on planar substrates need to be re-tuned for V-grooves. We have studied the morphological evolution and dislocation dynamics of GaP grown on V-groove Si by MOVPE. Growth conditions of V/III=5,000 and Tg=800 degrees C were uniquely found to produce extremely smooth coalesced thin films, with an RMS roughness of 0.2 nm measured by AFM. Additionally, at this growth condition, we identified two regimes of growth determined by the width of the SiNx cap (a remnant of the nanopatterning process) at the top of the V-grooves. For narrow caps, the GaP coalesces into a thin film, and for wide caps, the GaP evolves into {1 1 1}-faceted diamonds that do not coalesce. We suggest the influence of Si from the sidewalls of the V-grooves on the surface reconstruction of the GaP as the mechanism for this effect, with reflection difference spectroscopy (RDS) and Si doping experiments supporting this theory. In addition to morphology, the dislocation dynamics of the system were studied with electron channeling contrast imaging (ECCI) and transmission electron microscopy (TEM). The TDD of the coalesced GaP films was found to be 5 x 10^7 cm^-2 after coalescence via ECCI, a level still too high for high-quality solar cells. However, misfit dislocations crossing multiple grooves greater than 20 micrometers long were observed in ECCI, suggesting that the V-grooves do not block dislocation glide. TEM prior to and after coalescence was used to distinguish between dislocation creation driven by growth conditions and coalescence. Finally, strategies to reduce the dislocation density to levels acceptable for solar cells will be discussed.

GaP↗
DOE OSTI2025

Experimental investigation of the dependence of void nucleation and growth on initial microstructure in high-purity titanium under tension

An experimental investigation of failure mechanisms in relation to the initial microstructure in high-purity titanium samples is presented. The initial microstructure of the specimens was measured in 3D using diffraction-contrast tomography (DCT). Ex-situ X-ray computed tomography (XCT) was used to visualize voids in specimens at various levels of deformation attained by interrupted tensile testing. Electron backscatter diffraction (EBSD) mapping was used to characterize the deformed microstructures per specimen. The investigation showed that the location of failures was unrelated to the formation of the first voids, but rather the nucleation and growth of cracks were from heavily deformed surface regions. The areas surrounding the failure-causing cracks had the highest propensity for void development of any area in the specimen. This facilitated crack propagation through the specimen via “linking up”. The failure of the specimens by microvoid coalescence was bolstered by “dimpled” fracture surfaces. Paint composed of gallium embedded in rubber was used to track the displacement of points along the loading direction of the specimens, to relate the location of failure to the material's initial microstructure. However, the correlation proved difficult, due to complex microstructural evolution involving voids, grain fragmentations, and profuse twinning. Nevertheless, it was shown that necking occurred near the largest grain in the gauge section of the specimens. This is likely caused by the decrease in strength of larger grains, causing strain to concentrate in their vicinity. Here, a comprehensive picture of the failure processes in high-purity titanium under axial loading is presented and discussed in the paper.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Picosecond volume expansion drives a later-time insulator–metal transition in a nano-textured Mott insulator

There is significant technological interest in developing ever faster switching between different electronic and magnetic states of matter. Manipulating properties at terahertz rates requires accessing the intrinsic timescales of both electrons and associated phonons, which is possible with short-pulse photoexcitation. However, in many Mott insulators, the electronic transition is accompanied by the nucleation and growth of percolating domains of the changed lattice structure, leading to empirical timescales dominated by slowly coarsening dynamics. Here, in this study, we use time-resolved X-ray diffraction and reflectivity measurements to show that the photoinduced insulator-to-metal transition in an epitaxially strained Mott insulating thin film occurs without observable domain formation and coarsening effects, allowing the study of the intrinsic electronic and lattice dynamics. Above a fluence threshold, the initial electronic excitation drives a fast lattice rearrangement, which is followed by a slower electronic evolution into a metastable nonequilibrium state. Microscopic model calculations based on time-dependent dynamical mean-field theory and semiclassical lattice dynamics explain the threshold behaviour and elucidate the delayed onset of the electronic phase transition. This work highlights the importance of combined electronic and structural studies in unravelling the physics of dynamic transitions and the timescales of photoinduced processes. During a photoinduced phase transition, electronic rearrangements are usually faster than lattice ones. Time-resolved measurements now show that the insulator-to-metal transition in a thin-film Mott insulator is preceded by lattice reconfiguration.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Origins of interstellar and solar system: Carbonaceous materials

Carbon is a crucial atom in cosmochemistry. It is well-established that carbon is synthesized in stellar interiors after the main sequence, is ejected by red giants as small carbonaceous grains during their 'carbon star' phase, resides in the interstellar medium, and was later incorporated into the solar system. The mechanisms of carbon grain formation and later chemical processing are complex because, with only small thermodynamic differences, carbon can take on a bewildering variety of forms: diamond; oxides; carbides; graphite; aliphatic hydrocarbons; polycyclic aromatic hydrocarbons (PAH's); fullerenes; amorphous carbon; and other compounds. These are evidence for many of the forms of carbon found in astronomical observations. We seek to understand the possible astrophysical sites and conditions of the origins of different forms of carbon by combining state-of-the-art capabilities of carbon chemistry with astrophysical modeling. The work is a collaboration between Prof. Frenklach, a leading carbon materials scientist with both laboratory and computer modeling expertise and Prof. Feigelson, an astrophysicist with interests in star formation. The largest effort under this grant was devoted to developing this concept into a comprehensive quantitative model. In addition to explaining the astronomical properties of red giants producing carbonaceous grains, our model also can incorporate recent meteoritic findings. Finally, our induced nucleation grain formation model provides a natural explanation for the widespread presence of PAH emission bands in the Galactic interstellar medium. A brief synopsis of other activities sponsored under this grant and a list of publications from this grant is included.

Feigelson, Eric D.↗