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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effect of Laser Beam Profile on Rotating Lattice Single Crystal Growth in Sb2S3 Model Glass

Laser heating of chalcogenide glasses has successfully produced rotating lattice single crystals through a solid-solid transformation. To better understand the nature of complex, orientation-dependent lattice rotation, we designed heat profiles of the continuous wave laser by beam shaping, fabricated larger Sb2S3 crystal dots in Sb2S3 glass, and investigated the lattice rotation where the crystal could grow in all radial directions under a circular thermal gradient. The results show that the rate of lattice rotation is highly anisotropic and depends on crystallographic direction. The nature of this rotation is the same in crystals of different orientation relative to the surface. The growth directions that align with the slip planes show the highest rate of rotation and the rotation rate gradually decreases away from this direction. Additionally, the presence of multiple growth directions results in a complicated rotation system. We suggest that the growth front influences the density of dislocations introduced during growth under confinement and thus affects the lattice rotation rate in these crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Vibrational spectroscopy of uranium tetrafluoride hydrates

Uranium tetrafluoride (UF 4 ) is an important intermediate in the production of UF6 and nuclear fuel. Historical characterization of UF 4 with Raman spectroscopy was plagued with ambiguity until the first accurate Raman spectrum was published by our group in 2016. Although generally considered to be relatively stable, UF 4 can hydrolyze to form numerous UF 4 hydrates that may play a role in future uranium waste forms. In contrast to anhydrous UF 4 , the hydrates, with their OH stretch and HOH bending modes, can be spectroscopically characterized by the type and degree of water bonding in the crystal lattice, which can yield additional information about their crystal structure. Herein, vibrational spectroscopy (Raman and infrared) was used to characterize three different UF 4 hydrates: UF 4 (H 2 O) 0.33 , U 3 F 12 (H 2 O), and UF 4 (H 2 O) 2.5 . Spectra show the different hydrates vary in the number of observed bands, full-width half-maximum of the bands, and band intensity. These differences are due to varying interactions between the OH stretch and HOH bending modes with UF 4 and the polymeric UF 4 structure in the crystal lattice. These vibrational data, in combination with spectral fitting and crystallographic structures measured with powder X-ray diffraction and single crystal X-ray diffraction, provide unique details on the location of water molecules in the crystal lattice of hydrated UF 4 , and provide an interesting contrast to the vibrational spectra of anhydrous UF 4 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Electron beam heating as a tool for fabricating lattice engineered crystals in glass [Invited]

Laser heating is well-established to impart optical functionality into glass by local modification and crystallization. In this paper, we demonstrate electron beam heating in scanning and transmission microscopes as an alternative for the local crystallization of Sb 2 S 3 in Sb-S-I glasses as a model system. Governed by different absorption physics, the electron beam expands morphological control of crystal cross section relative to laser, producing nanoscale (∼50 nm) single crystal architectures. We also report the effects of accelerating voltage and probe current and characterize the curved lattice of crystals formed in glass with electron diffraction techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evaluation of the Potential for Precipitation of Solids during Storage of Non-Aluminum SNF Solutions

Non-aluminum clad spent nuclear fuels (NASNF) stored in the L-Area basin will be dissolved in H-Canyon using the 6.3D electrolytic dissolver. The solutions will be stored in either the hot or warm canyon until the preparation of a sludge batch for the Defense Waste Processing Facility. Spent nuclear fuel solutions could be stored for 1-2 years before transfer to the H-Area Tank Farm depending on the interval between sludge batches. The solution level in the storage tanks will be maintained; therefore, precipitation of solids due to evaporation is not an issue. However, the precipitation of solids from completely dissolved SNF due to solution instabilities has been observed during intermediate storage of solutions generating hydrated oxides.The presence of fissile material in these solids is generally associated with zirconium molybdate, which is known to act as a host lattice for Pu and can carry the actinides upon precipitation. The formation of zirconium molybdate solids which carry fissile material is a potential concern for the storage of NASNF solutions. To address this concern, the Savannah River National Laboratory performed a literature review to identify knowledge gaps which may require experimental work to determine if the formation of solids is a concern during storage of these solutions. Based on the literature review, the precipitation of zirconium molybdate solids from the Campaign 1 NASNF solutions during intermediatestorage is expected. This conclusion is supported by the identification of zirconium molybdate solids found on the H-Canyon 6.1D Dissolver MK-12 insert spacer. The formation of the zirconium molybdate solids is attributed to hydrolysis and radiolytic processes in the nitric acid solution. As the molybdate solids form, U and Pu can substitute for Zr in the crystal lattice resulting in co-precipitation. Generally, the Pu substitutes directly into the crystal lattice during precipitation while the U associated with the molybdate solids more likely absorbs from the solution. The U in the NASNF solutions is present as uranyl nitrate, a 2+ cation which will not substitute as easily into the molybdate crystal lattice for the Zr 4+ ion.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Time Domain Thermoreflectance (TDTR) Studies of Microstructural Characterization of as-Fabricated and/or Irradiated TPBAR Components

Paddock et al. demonstrated for the first-time the measurement of thermal diffusivity from thin metal films using picosecond transient thermoreflectance in 1986. This project attempted to use a similar experimental setup based on a femtosecond time domain thermoreflectance (TDTR) to measure the damage to the crystal lattice of LiAlO 2 from irradiation in the reactor and production of tritium and helium. The TDTR is based on a pump-probe laser configuration where the pump laser is used to heat the sample and the probe laser is used to follow the thermal evolution created by the pump laser. The goal for this project is to measure the differences in thermal diffusivity between LiAlO 2 and the irradiated Li AIO 2 sample in a reactor. Unfortunately, COVID-19 restricted laboratory research time and the availability of researchers capable to conduct TDTR work. In addition, the ultrafast laser (Astrella 35fs laser) required to conduct the work was inoperable making this particulate work impossible to conduct in FY20 and FY21. The purpose of the thermal diffusion measurements with a TDTR setup is to probe the damage and disorder to the crystal lattice of pristine and irradiated samples. Since TDTR was not available for this work, a different approach using Raman and luminescence spectroscopy was used to characterize the crystal lattice damage in LiAlO 2 from irradiation.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2025

Architected Liquid Crystal Elastomer Lattices with Programmable Energy Absorption

Architected LCE lattices are fabricated with flow-induced alignment via direct ink writing and systematically characterized their shape morphing, stiffness, and energy absorption behavior across strain rates spanning six orders of magnitude from 10 −3 to 10 3 s −1 . It is shown that architected liquid crystal elastomer (LCE) lattices exhibit superior energy absorption compared to their non-mesogenic (silicone) counterparts. Importantly, the LCE-to-silicone energy absorption ratios are up to 18-fold higher at the highest strain rate tested. A finite element model that captures their shape-morphing response is developed, which exhibits excellent agreement with the experimental observations. In conclusion, the work opens new avenues for designing and fabricating LCE lattices with programmable alignment, shape morphing, and mechanics.

active lattices↗
DOE OSTI2025

Modulating Iron Crystals with Lattice Chalcophile‐Siderophile Elements for Selective Dechlorinations Over Hydrogen Evolution

Selective dechlorination of organic chlorides over hydrogen evolution reaction (HER) remains a challenge because of their coincidence. Nanoscale zerovalent iron (nFe 0 ) draws a promising picture of in situ groundwater dechlorination, but its indiscriminate reactivity limits the application. Here, nFe 0 crystals are designed with electron shuttles and improved hydrophobic nature based on elemental chalcophile-siderophile characteristics, where chalcophile-siderophile S served as a bridge to allow impregnating nFe 0 crystals with weakly siderophile and strongly chalcophile Cu. Even impregnations of lattice chalcophile-siderophile elements into the nFe 0 crystals are evidenced at both intraparticle and individual-particle levels. The modulated Fe microenvironment and physicochemical properties broke the reactivity-selectivity-longevity-stability trade-off. Compared to nFe 0 , superhydrophobic Cu─S─nFe 0 with lattice expansion promoted dechlorination by 20-fold but inhibited HER by 150-fold, utilizing ≈80–100% electrons from the Fe 0 reservoir. This work demonstrates the concept of engineering nFe 0 lattice with tunable structure-property relationships, mimicking reductive dehalogenases by selectively interacting with halocarbon functional groups for efficient dehalogenation and sustainable groundwater remediation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Synthesis and characterization of properties of (Tb1/3Mo2/3)2AlC polycrystalline

When molecules, atoms, or ions are grouped in a highly ordered microscopic structure to form a crystal lattice that stretches in all directions, the result is a solid material known as a crystal or crystalline solid. They are arranged in a highly ordered microscopic structure to form a crystal lattice. The smallest group of particles in material that constitutes this repeating pattern is unit cell of the structure. The unit cell is a repeating unit formed by the vectors spanning the points of a lattice.

Bretana, Alex↗
DOE OSTI2024

Supramolecular Interactions of Teixobactin Analogues in the Crystal State

This Note presents the X-ray crystallographic structure of the N-methylated teixobactin analogue N-Me- D -Gln 4 ,Lys 10 -teixobactin (1). Eight peptide molecules comprise the asymmetric unit, with each peptide molecule binding a chloride anion through hydrogen bonding with the amide NH group of residues 7, 8, 10, and 11. The peptide molecules form hydrogen-bonded antiparallel β-sheet dimers in the crystal lattice, with residues 1–3 comprising the dimerization interface. The dimers further assemble end-to-end in the crystal lattice.

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

Screening two-dimensional materials with topological flat bands

The topological flat band (TFB) has been proposed theoretically in various lattice models, to exhibit a rich spectrum of intriguing physical behaviors. However, the experimental demonstration of flat band (FB) properties has been severely hindered by the lack of materials realization. In this study, by screening materials from a first-principles materials database, we identify a group of two-dimensional materials with TFBs near the Fermi level, covering some simple line-graph and generalized line-graph FB lattice models. These include the kagome sublattice of O in Ti O 2 yielding a spin-unpolarized TFB, and that of V in ferromagnetic V 3 F 8 yielding a spin-polarized TFB. The monolayer Nb 3 Te Cl 7 and its counterparts from element substitution are found to be breathing-kagome-lattice crystals. The family of monolayer II I 2 V I 3 compounds exhibit a TFB representing the coloring-triangle lattice model. Re F 3 , Mn F 3 , and Mn Br 3 are all predicted to be diatomic-kagome-lattice crystals, with TFB transitions induced by atomic substitution. Finally, Hg F 2 , Cd F 2 , and Zn F 2 are discovered to host dual TFBs in the diamond-octagon lattice. Our findings pave the way to further experimental exploration of eluding FB materials and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Imaging two-dimensional generalized Wigner crystals

The Wigner crystal has fascinated condensed matter physicists for nearly 90 years. Signatures of two-dimensional (2D) Wigner crystals were first observed in 2D electron gases under high magnetic field, and recently reported in transition metal dichalcogenide moiré superlattices. Direct observation of the 2D Wigner crystal lattice in real space, however, has remained an outstanding challenge. Conventional scanning tunnelling microscopy (STM) has sufficient spatial resolution but induces perturbations that can potentially alter this fragile state. Here we demonstrate real-space imaging of 2D Wigner crystals in WSe 2 /WS 2 moiré heterostructures using a specially designed non-invasive STM spectroscopy technique. This employs a graphene sensing layer held close to the WSe 2 /WS 2 moiré superlattice. Local STM tunnel current into the graphene layer is modulated by the underlying Wigner crystal electron lattice in the WSe 2 /WS 2 heterostructure. Different Wigner crystal lattice configurations at fractional electron fillings of n = 1/3, 1/2 and 2/3, where n is the electron number per site, are directly visualized. The n = 1/3 and n = 2/3 Wigner crystals exhibit triangular and honeycomb lattices, respectively, to minimize nearest-neighbour occupations. The n = 1/2 state spontaneously breaks the original C3 symmetry and forms a stripe phase. Here our study lays a solid foundation for understanding Wigner crystal states in WSe 2 /WS 2 moiré heterostructures and provides an approach that is generally applicable for imaging novel correlated electron lattices in other systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Time Domain Thermoreflectance and Photodeflection Signatures of He Bubbles in Metals

The mechanical properties of the steel and weldments for different components are affected by the formation of helium bubbles as a result of tritium decay. Therefore, periodic analyses of metals exposed to tritium gas are conducted to determine structural defects and temporal damage from tritium gas decay and He precipitation. Transmission electron microscopy (TEM) and autoradiography are the current analytical methods for the evaluation of metal damage. These methods are functional after several years of damage to the crystal lattice where 3He bubble formation damage can be seen with TEM. New analytical methods that can assess the damage to the crystal lattice early during the exposure to tritium are highly sought to ascertain the effects of material processing and tritium interactions. Further, simple sample preparation, compared to TEM, at a significantly reduced cost is highly desirable. A pump-probe laser technique using a femtosecond laser has been demonstrated to measure the thermal diffusivity of different materials. The time domain thermoreflectance (TDTR) laser setup can provide thermal diffusivity and phonon lifetime, which can be correlated with lattice damage. This advanced nonlinear optical technique will enable measurements of nanostructure damage in the metal before and after tritium exposure within a year. This report discusses current efforts in the design and development of the technique and the application to material characterization.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Monodomain Liquid‐Crystal Elastomer Lattices for Broad Strain‐Rate Mechanical Damping

Designing structures that effectively dissipate energy across a broad range of mechanical loading rates, including those from compression, shock, and vibration, poses a significant engineering challenge. In this study, liquid‐crystal elastomers (LCEs), which possess anisotropic properties due to the alignment of their polymer backbone, are explored. As a result, LCEs exhibit a soft elastic response under mechanical loading, making them ideal for energy dissipation. Advances in additive manufacturing (AM) enable simple fabrication of foamlike dissipative structures with complex lattice geometries. Herein, direct ink write 3D printing, an extrusion AM method, is used to fabricate aligned, monodomain LCE lattice structures for broad strain‐rate mechanical damping. In this work, it is shown that these structures can dissipate strain energy in quasi‐static environments, comparable to traditional elastomeric lattices, and provide improved damping under high strain‐rate drop testing due to LCE soft elasticity. Additionally, under dynamic mechanical vibration, monodomain LCE lattices enhance damping at structural natural frequencies and provide high‐frequency attenuation. Finally, in these findings, a promising method is presented for fabricating mechanical damping devices that effectively dissipate energy across a broad range of loading rates.

3D printings↗
DOE OSTI2020

Simulation and Emulation of X-Ray Diffraction from Dynamic Compression Experiments

Many important aspects of the dynamic thermo-mechanical response of materials occur at the mesoscale, i.e. a physical scale of interactions smaller than what can be adequately described by homogenous behaviors, yet larger than the scale of the atomic lattice. Concurrent advancements in computational power, continuum theory, and experimental diagnostics are enabling unprecedented understanding of such interactions. However, we cannot develop a sufficient level of confidence in such mesoscale capability until the constitutive description of the underlying constituents is reliably representative of their actual physical behavior. Therefore, there is a strong need to combine experimental, modeling, and data-science techniques to validate models of the thermomechanical response of individual single crystals. One experimental diagnostic with high potential impact to shock physics and materials science is in-situ x-ray diffraction. This paper is primarily focused on simulation of x-ray diffraction in shock physics, but with an aim toward quantifying parametric uncertainty of simulation models. Here, we develop and demonstrate a data-science and model-driven approach to constrain the parameterization of continuum models of crystal lattice deformation associated with the shock response of crystalline materials. The framework is built around the connection between continuum hydrodynamic simulations of lattice deformation and a new Bragg diffraction simulation code, BarberShop. The dynamic deformation of a crystal lattice is modeled using the DiscoFlux model within an arbitrary Lagrangian-Eulerian hydrodynamic code, FLAG. These detailed continuum simulations of lattice deformation can be computationally slow, thus a statistical model is used to emulate the evolution of lattice deformation fields in time and across the considered model parameter space. Emulated lattice deformation fields can then be generated rapidly for any combination of physics model parameters. In turn, these fields can be fed into BarberShop to realize a rapid prediction of Bragg diffraction patterns associated with particular values of physics model parameters. The framework enables parameterization of the single crystal model to obtain Bragg diffraction patterns that most closely resemble a corresponding measurement. Furthermore, the framework naturally provides sensitivities of the lattice deformation to the physics parameters. We highlight the utility of this framework through the application to a synthetic closed-loop inverse problem leading to the parameterization of a single crystal material model. As a model problem, we consider the dynamic response of the energetic molecular crystal, cyclotrimethylenetrinitramine (or RDX), under dynamic compression induced by simulated flyer plate impact experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Multipole groups and fracton phenomena on arbitrary crystalline lattices

Multipole symmetries are of interest in multiple contexts, from the study of fracton phases, to nonergodic quantum dynamics, to the exploration of new hydrodynamic universality classes. However, prior explorations have focused on continuum systems or hypercubic lattices. In this work, we systematically explore multipole symmetries on arbitrary crystal lattices. We explain how, given a crystal structure (specified by a space group and the occupied Wyckoff positions), one may systematically construct all consistent multipole groups. We focus on two-dimensional crystal structures for simplicity, although our methods are general and extend straightforwardly to three dimensions. We classify the possible multipole groups on all two-dimensional Bravais lattices, and on the Kagome and breathing Kagome crystal structures to illustrate the procedure on general crystal lattices. Using Wyckoff positions, we provide an in-principle classification of all possible multipole groups in any space group. We explain how, given a valid multipole group, one may construct a consistent lattice Hamiltonian and a low-energy field theory. We then explore the physical consequences, beginning by generalizing certain results originally obtained on hypercubic lattices to arbitrary crystal structures. Next, we identify two apparently novel phenomena: an emergent, robust subsystem symmetry on the triangular lattice, and an exact multipolar symmetry on the breathing Kagome lattice that does not include conservation of charge (monopole), but instead conserves a vector charge. This makes clear that there is new physics to be found by exploring the consequences of multipolar symmetries on arbitrary lattices, and this work provides the map for the exploration thereof, as well as guiding the search for emergent multipolar symmetries and the attendant exotic phenomena in real materials based on nonhypercubic lattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Raman signatures from age-dating PuO 2 since last calcination

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

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Doped semiconductors and methods of making the same

The present disclosure relates to a composition that includes a first element, a second element, a third element, a ligand, and an anion, where the first element and the second element form a nanocrystal that includes a surface and a crystal lattice, a first portion of the third element covers at least a second portion of the surface in the form of a layer, a third portion of the third element is incorporated into the crystal lattice, and the ligand and the anion are ionically bound to at least one of the second element and/or the first portion of the third element.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bilayer twisting as a mean to isolate connected flat bands in a kagome lattice throughWigner crystallization*

The physics of flat band is novel and rich but difficult to access. In this regard, recently twisting of bilayer van der Waals (vdW)-bounded two-dimensional (2D) materials has attracted much attention, because the reduction of Brillouin zone will eventually lead to a diminishing kinetic energy. Alternatively, one may start with a 2D kagome lattice, which already possesses flat bands at the Fermi level, but unfortunately these bands connect quadratically to other (dispersive) bands, leading to undesirable effects. Here, we propose, by first-principles calculation and tight-binding modeling, that the same bilayer twisting approach can be used to isolate the kagome flat bands. As the starting kinetic energy is already vanishingly small, the interlayer vdW potential is always sufficiently large irrespective of the twisting angle. As such the electronic states in the (connected) flat bands become unstable against a spontaneous Wigner crystallization, which is expected to have interesting interplays with other flat-band phenomena such as novel superconductivity and anomalous quantum Hall effect.

Physics↗