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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Determination of Stress-Free Lattice Spacing (D₀) for Residual Stress Relaxation Measurement in Ni-based Superalloys by Neutron Diffraction

The residual stress and its relaxation in critical engineering components are key to structural materials reliability. The determination of residual stress in bulk engineering structures like Ni-based superalloys can be conducted by measuring the lattice strain with penetrating neutron diffraction. The state-of-the-art engineering diffraction beamline VULCAN at the Oak Ridge National Laboratory (ORNL) Spallation Neutron Source (SNS) provides the critical capability to evaluate the residual strain/stress relaxation in engineering component thanks to the high flux and event data features. By the means of residual stress/strain calculation, it is critical to accurately determine the stress-free lattice spacing d₀, which can be altered by the change of chemistry, unrelieved stress, and measurement scheme. Here we reported d₀ determination for determining residual stress relaxation and distribution in Alloy 718 superalloys after different quenching treatments. Selection of locations for d₀ measurement was discussed by considering the neutron path, attenuation and sample alignment. A dynamic d₀ that resulted from atom diffusion and chemistry change was estimated as function of time for the in-situ relaxation characterization. It demonstrated how the dynamic d₀ values may influence on the strain calculation in different thermally treated samples. The results highlight the importance of dynamic d₀ for in-situ relaxation involving chemical changes and provide guidance to the dynamic d₀ measurement and simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effect of Scale Spallation During Coiling on the Electrochemical and Pickling Behavior of a Hot-Rolled Dual-Phase Steel

Tertiary oxide scale consists of magnetite and hematite, and in dual-phase steel strips were observed after the exit of final rolling stand in a thin slab casting rolling (TSCR) mill. Microscopic observation confirmed that these scales cracked and spalled off from many places of surface during coiling causing a non-uniform oxide layer on the steel surface. The present work discusses the synergistic effect of such non-uniform oxide layer and run-out-table cooling water on the electrochemical behavior of the dual-phase steel. The electrochemical response was assessed with the help of dynamic and linear polarization tests considering cooling water as electrolyte. The presence of non-uniform scale produced high cathodic (scaled zone) to anodic (spalled-off zone) area ratio that eventually led to extensive pitting corrosion in the present steel. Furthermore, the pickling behavior of the steel was also studied in detail. It was observed that the steel surface, with spalled-off area of about one-tenth of total surface area, corroded preferentially 3-4 times faster at spalled-off area than that of the uniformly pickled surface. The characterization study was performed using scanning electron microscopy, confocal laser 3D scanning microscopy, x-ray diffraction and Raman spectroscopy in order to establish the reasons for pitting corrosion due to the scale spallation.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Atomic-scale imaging of ultrafast materials dynamics

The advent of short-pulse electron and x-ray sources has enabled pump-probe approaches for elucidating ultrafast materials dynamics. From such studies, a comprehensive picture of the time-dependent evolution of the initial steps of energy deposition, propagation, relaxation, and conversion in a wide range of materials can be generated. In this article, we provide an overview of the capabilities of femtosecond electron and x-ray scattering for resolving structural dynamics of materials. With such approaches, time resolutions are ultimately limited by the durations of the electron and x-ray pulses, and dynamics can be studied at length scales spanning atomic to mesoscale dimensions. The articles in this issue represent a cross section of the vigorous activity occurring in the study of light-induced ultrafast materials dynamics as it relates to charge carriers, surfaces and interfaces, lattice-coupling mechanisms, coherent structural motions, and next-generation instrument development. Here, the approaches highlighted here are leading to new physical insights, new possibilities for engineering the properties of matter, and ultimately, a new understanding of materials functionality on ultrasmall and ultrashort spatiotemporal scales.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Atomic Structure, Dynamics, Changes in Chemical Bonding and Semiconductor-Metal Transition in Sb 2 Se 3 : A Remarkable Material for Quantum Networks and Energy Applications

Antimony sesquiselenide has become an outstanding functional material for photovoltaics, energy storage and transformation, memory and photonic applications. Sb 2 Se 3 is one of the most successful emerging solar light absorbers and has also been identified as a highly promising ultralow-loss phase-change material (PCM) for next-generation coherent nanophotonic processors, photonic tensor cores, quantum and neuromorphic networks. Unlike benchmark telluride PCMs, Sb 2 Se 3 features a quasi-one-dimensional (1D) crystalline structure consisting of (Sb 4 Se 6 ) ∞ ribbons, lacks the typical PCM chemical bonding, and undergoes an extended semiconductor-metal transition above the melting point. Consequently, the origin of high optical contrast between crystalline (SET) and amorphous (RESET) logic states remains elusive and presents a significant challenge. Using high-energy X-ray diffraction and Raman spectroscopy over a wide temperature range, supported by first-principles simulations and complemented by thermal, optical and electrical measurements, as well as by 121 Sb-Mossbauer spectroscopy, the quasi-1D network of orthorhombic antimony sesquiselenide was found to undergo significant evolution in amorphous and supercooled Sb 2 Se 3 , leading to lower coordination, shorter interatomic distances and a higher p-electron density on antimony, indicating changes in chemical bonding. The observed novel Sb 2 Se 3 nanocrystalline polymorph, characterized by trigonal antimony coordination and more isolated Sb-Se ribbons, could help reduce multiple trapping defect states in the bandgap, which are typical of orthorhombic Sb 2 Se 3 , thereby enhancing the power-conversion efficiency of photovoltaic devices. Semimetallic and metallic liquid Sb 2 Se 3 exhibit a gradual transformation into a denser 2D and/or 3D network with higher antimony coordination. Localized electron states in the pseudogap are becoming extended, leading to an increase in electronic conductivity σ following the relationship σ ∝ N(E F ) 2 . Liquid Sb 2 Se 3 also appears to be strongly fragile, with a nonmonotonic change in viscosity and higher atomic mobility in the metallic liquid. Furthermore, these results explain extraordinary functionalities of Sb 2 Se 3 for photonic and energy applications.

antimony↗
DOE OSTI2019

EBSD Study on Processing Domain Parameters of Oxide Dispersion Strengthened 18Cr Ferritic Steel

This paper presents the results of an experimental study aimed to identify hot working domains in oxide dispersion strengthened (ODS) 18Cr ferritic steel over a wide range of temperatures (1323-1473 K) and strain rates (0.01-10 s{sup −1}). The experimental data were obtained by uniaxial compression test using the Gleeble-1500D simulator in this range of temperature and strain rate. An inverse relationship with temperature and positive strain rate sensitivity associated with dynamic recovery and recrystallization, which is influenced by temperature and strain rate, was derived from the flow stress. Based on the processing map generated at 0.5 true strain, using rate dynamic material model (DMM) approach and the calculated instability parameter (ξ(ϵ́))>0, the optimum processing domain has been determined for this steel. The most favorable processing parameters are found in the temperature ranges of 1350-1450 K with a strain rate of 0.01 s{sup −1} and 1473 K with a strain rate 0.1 s{sup −1} with peak efficiency of 30 and 35%, respectively. The material flow behavior was studied using scanning electron microscopy (SEM)-based EBSD microstructural characterization. The steel subjected to 1323 K at high strain rate 10 s{sup −1} in the low-efficiency workability region showed low aspect ratio as compared to the elongated bamboo-like initial microstructure; however, minimum strain rate (0.01 s{sup −1}) showing that localized slip/shearing is the key mechanism and fiber texture studied from the intensity distribution of inverse pole figure showed the presence of significant amount of θ-fibers. In contrast, dynamic recrystallization dominated at higher efficiency region in the safe domain of processing map and γ-fiber texture was evident in the specimen deformed at 1373 and 1473 K with strain rate of 0.01 and 0.1 s{sup −1}, respectively, which is responsible for the change in the initial 〈1 1 0〉//ED α-fiber texture.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and Anharmonicity

The high-pressure equation of state (EOS) of energetic materials (EMs) is important for continuum and mesoscale models of detonation performance and initiation safety. Additionally, obtaining a high-fidelity EOS of the insensitive EM 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) has proven to be difficult because of challenges in experimental characterization at high pressures (HPs). In this work, powder X-ray diffraction patterns were fitted using the recently discovered monoclinic I2/a phase above 4 GPa, which shows that TATB is less compressible than when indexed with the triclinic $P\bar{1}$ phase. First-principles calculations were performed with Perdew–Burke–Ernzerhof (PBE) and PBE0 functionals including thermal effects using the $P\bar{1}$ phase. PBE0 improves the description of hydrogen bonding and thus predicts accurate planar a and b lattice parameters under ambient conditions. However, discrepancies in the predicted lattice parameters above 4–10 GPa compared with experimental measurements indexed with $P\bar{1}$ are further evidence of a structural modification at high pressure. Layer sliding defects are formed during molecular dynamics simulations, which induces an anharmonic effect on the thermal expansion of the c lattice parameter. In short, the results provide several insights into determining high-fidelity EOS parameters for TATB and other molecular crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Solvent-Treated Zirconium-Based Nanoporous UiO-66 Metal–Organic Frameworks for Enhanced CO 2 Capture

Metal–organic framework (MOF)-derived nanoscale porous materials are widely deployed in carbon capture, but the CO 2 capacity is varied by different post-treatments, and its mechanism is still unclear. In this work, we prepared UiO-66 and treated it with methanol solvent and thermal activation approaches, which showed ~3 times enhanced CO 2 capacities from 15.1 to 45.0 mg/g and excellent recyclability of 10 cycles. The methanol treatment efficiently removes the residual guest molecules, including N,N-dimethylformamide, dangling organic linkers, and their derivatives, in the micropores (~0.8 nm) of UiO-66 and improves the surface area, pore volume, and void fraction to enhance the CO 2 capacity close to the ideal UiO-66 materials. The molecular dynamics simulation also proved a good linear relationship between the surface areas, void fraction, and CO 2 capacity. This work provides a deep understanding of the MOF’s activation mechanism and its applications in CO 2 capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Metastability and hysteretic vortex pinning near the order-disorder transition in NbSe 2 : Interplay between plastic and elastic energy barriers

We studied thermal and dynamic history effects in the vortex lattice (VL) near the order-disorder transition in clean NbSe 2 single crystals. Comparing the evolution of the effective vortex pinning and the bulk VL structure, we observed metastable superheated and supercooled VL configurations that coexist with a hysteretic effective pinning response due to thermal cycling of the system. A novel scenario, governed by the interplay between (lower) elastic and (higher) plastic energy barriers, is proposed as an explanation for our observations: Plastic barriers, which prevent the annihilation or creation of topological defects, require dynamic assistance to be overcome and to achieve a stable VL at each temperature. Conversely, thermal hysteresis in the pining response is ascribed to low energy barriers, which inhibit rearrangement within a single VL correlation volume and are easily overcome as the relative strength of competing interactions changes with temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Photon Doppler velocimetry surface return study for common surface preparations

Photon Doppler velocimetry (PDV) is a ubiquitous diagnostic method in dynamic compression experiments. It typically requires the roughening of the test surface to ensure scattering of the probe light back into the PDV probe at non-normal angles of incidence. Although surface scattering plays an essential role in the quality of PDV data, surface scattering properties for common materials and preparations have not previously been studied with specific relevance to PDV. Here, we present detailed measurements of the bidirectional reflectance distribution function for four different surface preparations (Scotch-Brite hand and drill roughened, ball-rolled, and grit blasted) and four different materials (copper, aluminum, stainless steel, and tantalum). These measurements employ a conventional PDV probe and obtain a diffraction limited angular resolution with 10 pW accuracy and 2.6% repeatability. In addition to scattering data, we employ scattering theory and simulations to accurately emulate the measured data. We also present a straightforward method to derive the average scattering distribution from surface profilometry and observe several qualitative aspects of the scattering data that may help to optimize PDV signals.

42 ENGINEERING↗
DOE OSTI2025

High-resolution analysis of clay minerals and amorphous materials in martian analog environments

Mudrocks and mud-sized sediments (i.e., silt to clay) dominate the surface of Earth and Mars. These fine-grained sediments preserve a rich history of sedimentary processes from source to sink and shed light on ancient climates. However, both the physical and chemical nature of these materials make them difficult to fully characterize with traditional laboratory techniques. Here, we explore a cross-disciplinary and high-resolution approach using synchrotron radiation for X-ray diffraction, pair distribution function analysis, and submicrometer-scale X-ray fluorescence, combined with transmission electron microscopy, to better understand the nanostructure and composition of mud-sized sediments from a glacio-fluvial watershed in southwest Iceland. Our results demonstrate that sediments in the cold and wet climate of Iceland are more altered than previously thought, as evidenced by the identification of kaolinite and mixed-layer kaolinite-smectite. Additionally, sediments are enriched in amorphous materials and nanocrystalline phases, as determined from grain morphologies and compositions consistent with allophane, hisingerite, ferrihydrite, and halloysite. These alteration products are present as intimate mixtures that vary across depositional sites, demonstrating the dynamic nature of the secondary assemblage from source to sink. This work has implications for Mars, where, for example, basalt-sourced sedimentary rocks from Gale crater are abundant in clay minerals and amorphous materials. Finally, this work underpins the importance of using high-resolution techniques, a coordinated methodology, and developing innovative approaches for future planetary sample return missions (e.g., Mars sample return).

36 MATERIALS SCIENCE↗
DOE OSTI2018

Investigation of Pt and Pd Modified WO{sub 3} and ZnO Based Thin Film Sensors for Ethanol Sensing

Ethanol sensors based on different WO{sub 3} and ZnO structures are studied in the present work. The XRD and SEM processes are used to characterize the sensing layer’s surface morphology which reveals the presence of nanoparticle in sensing layer. Further reducing the nanoparticle diameter by the addition of palladium (Pd) and platinum (Pt) for both the sensors (ZnO and WO{sub 3}) gives good results on sensitivity, operating temperature, response time and recovery time. Nanoparticle diameter for undoped WO{sub 3}, Pd-modified WO{sub 3} and Pt-modified WO{sub 3} based sensors is 11.8, 6 and 5.4 nm, whereas nanoparticle diameter for undoped, Pd-modified and Pt-modified ZnO based sensors is 20, 14 and 11 nm, respectively. Analysis of dynamic response of the sensors when exposed to different concentrations of ethanol vapour (from 500 to 10,000 ppm) and various temperatures indicate the improvement in sensitivity up to 77.2% for WO{sub 3} and 74.6% for ZnO based sensors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Surface structure of bulk 2H-MoS 2 (0001) and exfoliated suspended monolayer MoS 2 : A selected area low energy electron diffraction study

Here, we used selected area low energy electron diffraction intensity-voltage (μLEED-IV) analysis to investigate the surface structure of crystalline 2H molybdenum disulfide (MoS 2 ) and mechanically exfoliated and suspended monolayer MoS 2 . Our results show that the surface structure of bulk 2H-MoS 2 is distinct from its bulk and that it has a slightly smaller surface relaxation at 320 K than previously reported at 95 K. We concluded that suspended monolayer MoS 2 shows a large interlayer relaxation compared to the MoS 2 sandwich layer terminating the bulk surface. The Debye temperature of MoS 2 was concluded to be about 600 K, which agrees with a previous theoretical study. Our work has shown that the dynamical μLEED-IV analysis performed with a low energy electron microscope (LEEM) is a powerful technique for determination of the local atomic structures of currently extensively studied two-dimensional (2-D) materials.

2-D material↗
DOE OSTI2019

Scattering off molecules far from equilibrium

We report that pump-probe gas phase X-ray scattering experiments, enabled by the development of X-ray free electron lasers, have advanced to reveal scattering patterns of molecules far from their equilibrium geometry. While dynamic displacements reflecting the motion of wavepackets can probe deeply into the reaction dynamics, in many systems, the thermal excitation embedded in the molecules upon optical excitation and energy randomization can create systems that encompass structures far from the ground state geometry. For polyatomic molecular systems, large amplitude vibrational motions are associated with anharmonicity and shifts of interatomic distances, making analytical solutions using traditional harmonic approximations inapplicable. More generally, the interatomic distances in a polyatomic molecule are not independent and the traditional equations commonly used to interpret the data may give unphysical results. Here, we introduce a novel method based on molecular dynamic trajectories and illustrate it on two examples of hot, vibrating molecules at thermal equilibrium. When excited at 200 nm, 1,3-cyclohexadiene (CHD) relaxes on a subpicosecond time scale back to the reactant molecule, the dominant pathway, and to various forms of 1,3,5-hexatriene (HT). With internal energies of about 6 eV, the energy thermalizes quickly, leading to structure distributions that deviate significantly from their vibrationless equilibrium. The experimental and theoretical results are in excellent agreement and reveal that a significant contribution to the scattering signal arises from transition state structures near the inversion barrier of CHD. In HT, our analysis clarifies that previous inconsistent structural parameters determined by electron diffraction were artifacts that might have resulted from the use of inapplicable analytical equations.

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

Isotope effects in x-ray absorption spectra of liquid water

The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are modeled by path-integral molecular dynamics based on the advanced deep-learning technique. The neural network is trained on ab initio data obtained with SCAN density functional theory. The experimentally observed isotope effect in x-ray absorption spectra is reproduced semiquantitatively in theory. Compared to the spectrum in normal water, the blueshifted and less pronounced pre- and main-edge in heavy water reflect that the heavy water is more structured at short- and intermediate-range of the hydrogen-bond network. In contrast, we find the isotope effect on the spectrum is negligible at post-edge, which is consistent with the identical long-range ordering in both liquids as observed in the diffraction experiment.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Observation of high-pressure polymorphs in bulk silicon formed at relativistic laser intensities

Silicon polymorphs with exotic electronic and optical properties have recently attracted significant attention due to their wide range of useful band gap characteristics. They are typically formed by static high-pressure techniques, which limits the crystal structures that can be made. This constitutes a major obstacle to study these polymorphs and their incorporation into existing technology. Approaches have attempted to address this shortcoming through using dynamic conditions and chemical precursor materials. Here, we report on an approach to create unusual crystal structures deep in the bulk of a silicon crystal by irradiating it with a laser pulse at ultrarelativistic intensity of up to 7.5 × 10 19 W/ c m 2 . Laser-generated electrons with MeV energy swiftly penetrate the target with speed close to the speed of light and deposit their energy into a large volume across the whole thickness of the sample. The relativistic electron current creates, via branching propagation and ionization, high-energy-density conditions for thermodynamically nonequilibrium phase transformation paths into new crystal polymorphs. X-ray microdiffraction and synchrotron x-ray diffraction analyses indicate, along with conventional dc-Si, the presence of exotic silicon structures in the bulk of the laser intact target volume. These structures are identified as body-centered bc8-Si, rhombohedral r8-Si, hexagonal-diamond hd-Si, and the tetragonal Si-VIII, all phases of Si that have previously been made through static techniques. Additionally, simple-tetragonal st12-Si and body-centered tetragonal bt8-Si were observed along with signatures of not yet identified diffraction spots. Both st12-Si and bt8-Si have only been observed in ultrafast laser microexplosion conditions at much lower laser intensity ∼ 10 14 W/ c m 2 and within a micron-thin surface layer. The findings here are supported by direct observation of nanoparticles with high-resolution transmission electron microscopy and corresponding fast Fourier transform analysis of their interatomic distances. The presented analyses of absorbed laser energy, generation of the MeV electron current, and deposition of energy across the whole target thickness provide a solid basis for drawing the conclusion that the observed silicon polymorphs were produced because of laser-generated high-energy electrons fast-penetrating deeply into the bulk of silicon. In contrast to solid-solid transformations, the plasma-solid transitions offer a paradigm for the creation of exotic, high-energy density materials inside the bulk of the sample by using laser pulses at relativistic intensities. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Nanometer-scale structure differences in the myofilament lattice spacing of two cockroach leg muscles correspond to their different functions

ABSTRACT Muscle is highly organized across multiple length scales. Consequently, small changes in the arrangement of myofilaments can influence macroscopic mechanical function. Two leg muscles of a cockroach have identical innervation, mass, twitch responses, length–tension curves and force–velocity relationships. However, during running, one muscle is dissipative (a ‘brake’), while the other dissipates and produces significant positive mechanical work (bifunctional). Using time-resolved X-ray diffraction in intact, contracting muscle, we simultaneously measured the myofilament lattice spacing, packing structure and macroscopic force production of these muscles to test whether structural differences in the myofilament lattice might correspond to the muscles' different mechanical functions. While the packing patterns are the same, one muscle has 1 nm smaller lattice spacing at rest. Under isometric stimulation, the difference in lattice spacing disappeared, consistent with the two muscles' identical steady-state behavior. During periodic contractions, one muscle undergoes a 1 nm greater change in lattice spacing, which correlates with force. This is the first identified structural feature in the myofilament lattice of these two muscles that shares their whole-muscle dynamic differences and quasi-static similarities.

Tune, Travis Carver↗
DOE OSTI2022

Understanding Phase and Interfacial Effects of Spall Fracture in Additively Manufactured Ti-5Al-5V-5Mo-3Cr

Additive manufactured Ti-5Al-5V-5Mo-3Cr (Ti-5553) is being considered as an AM repair material for engineering applications because of its superior strength properties compared to other titanium alloys. Here, we describe the failure mechanisms observed through computed tomography, electron backscatter diffraction (EBSD), and scanning electron microscopy (SEM) of spall damage as a result of tensile failure in as-built and annealed Ti-5553. We also investigate the phase stability in native powder, as-built and annealed Ti-5553 through diamond anvil cell (DAC) and ramp compression experiments. We then explore the effect of tensile loading on a sample containing an interface between a Ti-6Al-V4 (Ti-64) baseplate and additively manufactured Ti-5553 layer. Post-mortem materials characterization showed spallation occurred in regions of initial porosity and the interface provides a nucleation site for spall damage below the spall strength of Ti-5553. Preliminary peridynamics modeling of the dynamic experiments is described. Finally, we discuss further development of Stochastic Parallel PARticle Kinteic Simulator (SPPARKS) Monte Carlo (MC) capabilities to include the integration of alpha (α)-phase and microstructural simulations for this multiphase titanium alloy.

36 MATERIALS SCIENCE↗