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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Correlating dynamic strain and photoluminescence of solid-state defects with stroboscopic x-ray diffraction microscopy

Abstract Control of local lattice perturbations near optically-active defects in semiconductors is a key step to harnessing the potential of solid-state qubits for quantum information science and nanoscale sensing. We report the development of a stroboscopic scanning X-ray diffraction microscopy approach for real-space imaging of dynamic strain used in correlation with microscopic photoluminescence measurements. We demonstrate this technique in 4H-SiC, which hosts long-lifetime room temperature vacancy spin defects. Using nano-focused X-ray photon pulses synchronized to a surface acoustic wave launcher, we achieve an effective time resolution of ~100 ps at a 25 nm spatial resolution to map micro-radian dynamic lattice curvatures. The acoustically induced lattice distortions near an engineered scattering structure are correlated with enhanced photoluminescence responses of optically-active SiC quantum defects driven by local piezoelectric effects. These results demonstrate a unique route for directly imaging local strain in nanomechanical structures and quantifying dynamic structure-function relationships in materials under realistic operating conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Study of the Al-T-Si (T = Fe, Co, Ni) alloys in the solid, liquid and as-quenched states

Highlights: • Analysis of the formation and evolution of crystalline phases during heat-treatment of as-quenched alloys using in-situ high-temperature XRD. • XRD study and MD simulations of SRO in liquid and amorphous Al-T-Si (T = Fe, Co, Ni) alloys. • Similarity between the CSRO in amorphous Al{sub 65}T{sub 15}Si{sub 20} (T = Fe, Ni) alloys and crystalline Al{sub 9}Fe{sub 2}Si{sub 2} and Al{sub 3}Ni phases. - Abstract: Local atomic structure of liquid and amorphous Al{sub 80 − x}T{sub x}Si{sub 20} (where T = Fe, Co, Ni and x = 10, 15) alloys has been studied by X-ray diffraction (XRD) and molecular dynamics simulations. Chemical short-range order in the liquid and amorphous alloys has been found to be similar to that in the corresponding crystalline counterparts. Formation and evolution of crystalline phases during heat-treatment of the as-quenched ternary alloys up to liquid state were shown using in-situ XRD. Analysis of the morphology of the as-quenched and annealed Al-T-Si ribbons has been performed by transmission electron microscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Stacking order dynamics in the quasi-two-dimensional dichalcogenide 1 T -TaS2 probed with MeV ultrafast electron diffraction

Transitions between different charge density wave (CDW) states in quasi-two-dimensional materials may be accompanied also by changes in the inter-layer stacking of the CDW. Using MeV ultrafast electron diffraction, the out-of-plane stacking order dynamics in the quasi-two-dimensional dichalcogenide 1T-TaS2 is investigated for the first time. From the intensity of the CDW satellites aligned around the commensurate l = 1/6 characteristic stacking order, it is found out that this phase disappears with a 0.3 ps time constant. Simultaneously, in the same experiment, the emergence of the incommensurate phase, with a slightly slower 2.0 ps time constant, is determined from the intensity of the CDW satellites aligned around the incommensurate l = 1/3 characteristic stacking order. These results might be of relevance in understanding the metallic character of the laser-induced metastable “hidden” state recently discovered in this compound.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Spin glass freezing and superconductivity in YBa2(Cu(1-x)Fe(x))3O7 alloys

The dynamics were studied of the iron spins in superconducting YBa2(Cu(0.94)Fe(0.06))3O7 by neutron time of flight measurements. Two samples were studied with slightly different characteristics, as shown by resistivity and neutron diffraction measurements. The same dynamical anomalies are observed by neutrons in both samples. Differences appear qualitative but not quantitative. In the whole temperature range, the q-dependence of the magnetic intensity mainly reflects the magnetic form factor of iron which shows that the iron spins are almost uncorrelated. The elastic and quasielastic intensities strongly vary with temperature. A spin glass like freezing is revealed at low temperature by a sharp decrease of the quasielastic intensity, an increase of the 'elastic' or resolution limited intensity and a minimum in the quasielastic width. The freezing temperature (T sub f - 18 K) corresponds to that already determined by a magnetic splitting in Mossbauer experiments. Above T sub f, the relaxation of the iron spins in the paramagnetic state is modified by the occurrence of superconductivity. An increase was observed of the quasielastic intensity and of the quasielastic width at the superconducting transition.

Mirebeau, I.↗
DOE OSTI2025

Effect of Crystallinity on Polymer Chain Compression in Polyethylene Dynamically Loaded with In-Situ X-Ray Diffraction

Abstract Polyethylene (PE) is a polymer widely used in commercial applications, where the properties of PE can be altered based on the molecular conformation. In this study, shock compression experiments with in-situ x-ray diffraction were conducted on two conformations of PE– low density polyethylene (LDPE) and ultra-high molecular weight polyethylene (UHMWPE). Encouragingly, X-ray diffraction patterns were easily observed in LDPE, which is only 25% crystalline. In agreement with a previous study on HDPE, LDPE exhibited a phase transition at 7.7 GPa. Lower pressure experiments on UHMWPE and LDPE exhibited polymer chain compression, but no occurrence of a phase transition.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗
DOE OSTI2019

Nanoscale transient gratings excited and probed by extreme ultraviolet femtosecond pulses

Advances in developing ultrafast coherent sources operating at extreme ultraviolet (EUV) and x-ray wavelengths allow the extension of nonlinear optical techniques to shorter wavelengths. Here, we describe EUV transient grating spectroscopy, in which two crossed femtosecond EUV pulses produce spatially periodic nanoscale excitations in the sample and their dynamics is probed via diffraction of a third time-delayed EUV pulse. The use of radiation with wavelengths down to 13.3 nm allowed us to produce transient gratings with periods as short as 28 nm and observe thermal and coherent phonon dynamics in crystalline silicon and amorphous silicon nitride. This approach allows measurements of thermal transport on the ~10-nm scale, where the two samples show different heat transport regimes, and can be applied to study other phenomena showing nontrivial behaviors at the nanoscale, such as structural relaxations in complex liquids and ultrafast magnetic dynamics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Coherent order parameter dynamics in SmTe 3

We present ultrafast optical pump-probe and ultrafast x-ray diffraction measurements of the charge density wave dynamics in SmTe3 at 300 K. We performed ultrafast x-ray diffraction measurements at the Linac Coherent Light Source to directly probe the dynamics of the finite-wave-vector order parameter. The dynamics reveal coherent oscillations at ~1.6 THz that become overdamped with increasing fluence. We identify this oscillation with the lattice component of the amplitude mode. Furthermore, our data allow for a clear identification of the amplitude mode frequency in the optical pump-probe data. In both measurements, the system reaches the symmetric phase at high fluence, where the order parameter vanishes and the response (reflectivity and x-ray intensity) is quadratic in the order parameter. This is observed in the x-ray diffraction as a small overdamped modulation near zero intensity. Similar overdamped features are observed in the optical reflectivity at high fluence. In conclusion, a time-dependent Ginzburg-Landau model captures qualitatively the essential features of the experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Thick filament activation is different in fast- and slow-twitch skeletal muscle

The contractile properties of fast-twitch and slow-twitch skeletal muscles are primarily determined by the myosin isoform content and modulated by a variety of sarcomere proteins. X-ray diffraction studies of regulatory mechanisms in muscle contraction have focused predominately on fast- or mixed-fibre muscle with slow muscle being much less studied. Here, we used time-resolved X-ray diffraction to investigate the dynamic behaviour of the myofilament proteins in relatively pure slow-twitch-fibre rat soleus (SOL) and pure fast-twitch-fibre rat extensor digitorum longus (EDL) muscle during twitch and tetanic contractions at optimal length. During twitch contractions the diffraction signatures indicating a transition in the myosin heads from ordered OFF states, where heads are held close to the thick filament backbone, to disordered ON states, where heads are free to bind to thin filaments, were found in EDL and not in SOL muscle. During tetanic contraction, changes in the disposition of myosin heads as active tension develops is a quasi-stepwise process in EDL muscle whereas in SOL muscle this relationship appears to be linear. The observed reduced extensibility of the thick filaments in SOL muscle as compared to EDL muscles indicates a molecular basis for this behaviour. These data indicate that for the EDL, thick filament activation is a cooperative strain-induced mechano-sensing mechanism, whereas for the SOL, thick filament activation has a more graded response. Further, these different approaches to thick filament regulation in fast- and slow-twitch muscles may be adaptations for short-duration, strong contractions versus sustained, finely controlled contractions, respectively.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Light-activated Gigahertz Ferroelectric Domain Dynamics

Using time- and spatially-resolved hard X-ray diffraction microscopy, the striking structural and electrical dynamics upon optical excitation of a single crystal of BaTiO 3 are simultaneously captured on sub-nanoseconds and nanoscale within individual ferroelectric domains and across walls. A large emergent photo-induced electric field of up to 20 million volts per meter is discovered in a surface layer of the crystal, which then drives polarization and lattice dynamics that are dramatically distinct in a surface layer versus bulk regions. A dynamical phase-field modeling (DPFM) method is developed that reveals the microscopic origin of these dynamics, leading to GHz polarization and elastic waves travelling in the crystal with sonic speeds and spatially varying frequencies. The advance of spatiotemporal imaging and dynamical modeling tools open opportunities of disentangling ultrafast processes in complex mesoscale structures such as ferroelectric domains

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

High-temperature deformation behavior and microstructural characterization of high-Mn bearing titanium-based alloy

Highlights: • The hot deformation behavior of a biomedical low-cost Ti-10Mn alloys was studied. • The flow curves of the alloy display periodic serrations attributed to dynamic strain aging. • Mn alloying increases the activation energy to 243 kJ/mol compared to pure Ti. • The dynamic recovery is more effective than dynamic recrystallization at hot deformation. - Abstract: Ti-Mn alloys exhibit an excellent potential for biomedical applications as well as structural engineering applications, especially in the aerospace industry. In order to control and enhance grain structure during the manufacturing of Ti-Mn alloys and thereby help to enhance mechanical properties such as strength and toughness, we studied the hot-deformation behavior of βTi-10Mn alloys. Isothermal compression tests were conducted in the strain rate range of 0.01–10 s{sup −1} and temperatures in the range of 850–1000 °C using a Gleeble thermomechanical simulator. High-temperature flow stress curves exhibited discontinuous yielding and pronounced periodic serrations without any strain hardening during compression straining of these alloys. Such peculiar behavior of this alloy is due to active dynamic strain aging in its β-bcc structure. Metallographic observations by electron-backscattered diffraction (EBSD) analysis revealed that dynamic recovery (DRV) is more active than continuous dynamic recrystallization (CDRX) when the alloy is deformed at high strain rates, i.e. higher than 1 s{sup −1}. Furthermore, the constitutive behavior of the alloy was modeled and the apparent hot-deformation activation energy of the alloy was estimated to be 243 kJ/mol, which is ~60% higher than the self-diffusion energy in pure titanium.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ultrafast structural dynamics of UV photoexcited cis , cis -1,3-cyclooctadiene observed with time-resolved electron diffraction

Conjugated diene molecules are highly reactive upon photoexcitation and can relax through multiple reaction channels that depend on the position of the double bonds and the degree of molecular rigidity. Understanding the photoinduced dynamics of these molecules is crucial for establishing general rules governing the relaxation and product formation. Here, in this study, we investigate the femtosecond time-resolved photoinduced excited-state structural dynamics of cis,cis-1,3-cyclooctadiene, a large-flexible cyclic conjugated diene molecule, upon excitation with 200 nm using mega-electron-volt ultrafast electron diffraction and trajectory surface hopping dynamics simulations. We tracked the photoinduced structural changes from the Franck–Condon region through the conical intersection seam to the ground state. Our findings revealed a novel primary reaction coordinate involving ring distortion, where the ring stretches along one axis and compresses along the perpendicular axis. The nuclear wavepacket remains compact along this reaction coordinate until it reaches the conical intersection seam, and it rapidly spreads as it approaches the ground state, where multiple products are formed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Imaging the photochemistry of cyclobutanone using ultrafast electron diffraction: Experimental results

We investigated the ultrafast structural dynamics of cyclobutanone following photoexcitation at λ = 200 nm using gas-phase megaelectronvolt ultrafast electron diffraction. Our investigation complements the simulation studies of the same process within this special issue. It provides information about both electronic state population and structural dynamics through well-separable inelastic and elastic electron scattering signatures. We observe the depopulation of the photoexcited S 2 state of cyclobutanone with n3s Rydberg character through its inelastic electron scattering signature with a time constant of (0.29 ± 0.2) ps toward the S 1 state. The S 1 state population undergoes ring-opening via a Norrish Type-I reaction, likely while passing through a conical intersection with S 0 . The corresponding structural changes can be tracked by elastic electron scattering signatures. These changes appear with a delay of (0.14 ± 0.05) ps with respect to the initial photoexcitation, which is less than the S 2 depopulation time constant. This behavior provides evidence for the ballistic nature of the ring-opening once the S 1 state is reached. The resulting biradical species react further within (1.2 ± 0.2) ps via two rival fragmentation channels yielding ketene and ethylene, or propene and carbon monoxide. Furthermore, our study showcases the value of both gas-phase ultrafast diffraction studies as an experimental benchmark for nonadiabatic dynamics simulation methods and the limits in the interpretation of such experimental data without comparison with such simulations.

Carbon monoxide↗
DOE OSTI2018

Grating-based holographic diffraction methods for X-rays and neutrons: phase object approximation and dynamical theory

A method dubbed grating-based holography was recently used to determine the structure of colloidal fluids in the rectangular grooves of a diffraction grating from X-ray scattering measurements. Similar grating-based measurements have also been recently made with neutrons using a technique called spin-echo small-angle neutron scattering. The analysis of the X-ray diffraction data was done using an approximation that treats the X-ray phase change caused by the colloidal structure as a small perturbation to the overall phase pattern generated by the grating. In this paper, the adequacy of this weak phase approximation is explored for both X-ray and neutron grating holography. Additionally, it is found that there are several approximations hidden within the weak phase approximation that can lead to incorrect conclusions from experiments. In particular, the phase contrast for the empty grating is a critical parameter. Finally, while the approximation is found to be perfectly adequate for X-ray grating holography experiments performed to date, it cannot be applied to similar neutron experiments because the latter technique requires much deeper grating channels.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Emerging investigator series: ion diffusivities in nanoconfined interfacial water films contribute to mineral carbonation thresholds

The dynamics and reactivity of nanoconfined fluids play critical roles across a wide range of environmental and technological systems, though reaction mechanisms and kinetics are not well understood. Here, the carbonation kinetics of forsterite (Mg 2 SiO 4 ) exposed to 90 atm supercritical carbon dioxide at 35–65 °C and 85–100% relative humidity (RH) was monitored with in situ X-ray diffraction, and partner molecular dynamics simulations were used to describe the free energy landscape of Mg 2+ adsorption and diffusion on forsterite surfaces covered in water films 3–10 monolayers thick. The collective findings reveal how decreasing the water film thickness by ~1.4 monolayers, from ~0.92 to ~0.64 nm, inhibited reaction rates by up to 97%, promoted anhydrous Mg-carbonate (magnesite, MgCO 3 ) precipitation, and more than doubled the apparent activation energy of carbonation. The transport simulations suggest that four monolayers are required to enable sufficiently facile Mg 2+ diffusion, helping explain previously observed water film thickness-dependent reactivity thresholds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Effect of Microstructure Refinement on Hardness Homogeneity of Aluminum Alloy 1100 Processed by Accumulative Roll Bonding

This work examines the effect of grain refinement via accumulative roll bonding (ARB) on the homogeneity of microstructure and hardness through the thickness of commercially pure aluminum AA1100 sheets. The use of 7 cycles of ARB was shown to produce homogeneous ultrafine-grained microstructure, reducing the grain size to 0.46 and 1.03 µm in normal direction and rolling direction, respectively. Examination by electron backscattered diffraction indicates that continuous dynamic recrystallization was the main mechanism for the formation of submicron equiaxed grains bounded with high-angle grain boundaries (HAGBs). The fraction of HAGBs increased gradually reaching a maximum of 71.6% after 7 cycles. Through-thickness hardness measurements using Vickers and nanoindentation tests show an increase from 43.5 Hv (0.85 GPa) for as-received sample to 63 Hv (1.1 GPa) after 7 cycles. The heterogeneity in hardness through the thickness of the as-received material was shown to restrain the evolution of uniform hardness across the sheet thickness with increasing ARB cycles. Tensile tests showed that the tensile strength is increased to 250 MPa, which is about 2 times its initial value. Owing to the high stacking fault energy of AA1100, strong dynamic recovery occurred with increasing ARB strain which was balanced with the strain hardening property of the material. This resulted in plastic instability at small strains and thus early necking during the tensile test.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structure of Water Adsorbed on Nanocrystalline Calcium Silicate Hydrate Determined from Neutron Scattering and Molecular Dynamics Simulations

Calcium silicate hydrate (C-S-H) is a disordered, nanocrystalline material that acts as a primary binding phase in Portland cement. Thin films of water are present on the surfaces and in nanopores of C-S-H, impacting many of its chemical and mechanical properties, such as ion transport, creep, or thermal behavior. Despite decades of research, a full understanding of the structural details of adsorbed, confined, and bulk water in C-S-H remains elusive. In this work, we applied a multitechnique study involving molecular dynamics (MD) simulations validated by neutron diffraction with isotopic substitution (NDIS) and X-ray scattering methods to investigate the structure of water in C-S-H and C-A-S-H (an Al-bearing, low-CO 2 C-S-H substitute). Direct comparison of NDIS data with the MD results reveals that the structure of confined and interfacial water differs significantly from the bulk water and exhibits a larger degree of mesoscale ordering for more hydrated C-S-H structures. As a result, this observation suggests an important role of water as a stabilizer of the atomistic-level structure of C-S-H.

36 MATERIALS SCIENCE↗
DOE OSTI2020

X-ray diffraction at the National Ignition Facility

We report details of an experimental platform implemented at the National Ignition Facility to obtain in situ powder diffraction data from solids dynamically compressed to extreme pressures. Thin samples are sandwiched between tamper layers and ramp compressed using a gradual increase in the drive-laser irradiance. Pressure history in the sample is determined using high-precision velocimetry measurements. Up to two independently timed pulses of x rays are produced at or near the time of peak pressure by laser illumination of thin metal foils. The quasi-monochromatic x-ray pulses have a mean wavelength selectable between 0.6 Å and 1.9 Å depending on the foil material. The diffracted signal is recorded on image plates with a typical 2 θ x-ray scattering angle uncertainty of about 0.2° and resolution of about 1°. Analytic expressions are reported for systematic corrections to 2 θ due to finite pinhole size and sample offset. A new variant of a nonlinear background subtraction algorithm is described, which has been used to observe diffraction lines at signal-to-background ratios as low as a few percent. Variations in system response over the detector area are compensated in order to obtain accurate line intensities; this system response calculation includes a new analytic approximation for image-plate sensitivity as a function of photon energy and incident angle. This experimental platform has been used up to 2 TPa (20 Mbar) to determine the crystal structure, measure the density, and evaluate the strain-induced texturing of a variety of compressed samples spanning periods 2–7 on the periodic table.

47 OTHER INSTRUMENTATION↗