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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Probing Coherent States of Light and Matter in Two-Dimensional Semiconductors. Final Report

The ability to enhance light-matter interactions in engineered optical environments is well-established in micro- and nano-photonics. New classes of materials bring new rich correlations between spin, momentum, and light polarization that can be exploited in these photonic systems for information processing and low-power electronics. Interfacing these novel material features with strong optical interactions suggests the compelling capability to create hybrid light-matter systems harnessing low-energy and protected material properties such as spin. The long-term objective of this program was to investigate the interplay between pseudospin in 2D materials and light, revealing new coherent phenomena. The materials studied are the monolayer transition metal dichalcogenides (TMDs), which support polarization-sensitive optical transitions when isolated to a single sub-nanometer crystal layer in thickness. In particular, monolayer TMD semiconductors such as MoS 2 exhibit degenerate valleys in momentum space with distinct spin character. These valleys can be separately addressed by circularly polarized light, providing a tool for manipulation. Integrating this valley pseudospin of excitons in monolayer TMDs with engineered strong optical excitations to create novel coherent phenomena was a key long-term goal of this research. The scope of this research primarily focused on studying light-matter interactions of valley-sensitive excitations in monolayer TMDs. The scope also included the integration of monolayer materials that support valley-polarized emission into photonic devices. This approach extends prior work on exciton-polaritons in 2D materials toward a platform with far more control and improved light input and output characteristics to aid scalability of these polarization-sensitive phenomena to many-body, long-range optical networks. During the course of the five-year Early Career program, the approaches led to successful progress on each proposed aim. Initial successful work seeded additional research that developed from the main themes, while this program focus evolved toward coherent manipulation of valley polaritons and integration with photonics. Both of these advanced topics set the stage for new capabilities in future innovative research. The results of this project provide advances in materials and methods relevant for new visions of opto-electronics and photonics that can improve information processing in an era of increased focus on quantum and coherent phenomena. The research has also contributed to the training of two postdoctoral scholars and five graduate students.

2D Materials↗
DOE OSTI2020

Identifying crystal structures and chemical reactions at the interface of stanene on Bi 2 Te 3

Synthesizing monolayers and heterostructures is an enabling approach to extract new physical phenomena from bulk materials. Among the structures amenable to this approach is stanene, which is a monolayer of tin, similar to graphene, and has been predicted to host one-dimensional topological states at its edges. Stanene can be tuned by decorating with different adatoms, which makes it a promising platform on which to engineer topological devices. Here, we deposit Sn on Bi 2 Te 3 and characterize the growth using anomalous synchrotron x-ray scattering and x-ray photoelectron spectroscopy (XPS). X-ray diffraction data reveal the formation of epitaxial Sn-based structures, along with penetration of Sn into the Bi 2 Te 3 , with Sn intercalating between the upper 10 Bi 2 Te 3 quintuple layers. Additionally, XPS data show deposited Sn reacting to form SnTe and Bi at the Bi 2 Te 3 surface. The calculated heat of reaction for Sn and Bi2Te3 is consistent with an exothermic reaction to SnTe and Bi. Using thermodynamic calculations as a guide, we identify several candidate substrates that can stabilize the stanene phase.

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

Results from a synthetic model of the ITER XRCS-Core diagnostic based on high-fidelity x-ray ray tracing

A high-fidelity synthetic diagnostic has been developed for the ITER core x-ray crystal spectrometer diagnostic based on x-ray ray tracing. This synthetic diagnostic has been used to model expected performance of the diagnostic, to aid in diagnostic design, and to develop engineering tolerances. The synthetic model is based on x-ray ray tracing using the recently developed xicsrt ray tracing code and includes a fully three-dimensional representation of the diagnostic based on the computer aided design. The modeled components are: plasma geometry and emission profiles, highly oriented pyrolytic graphite pre-reflectors, spherically bent crystals, and pixelated x-ray detectors. Plasma emission profiles have been calculated for Xe 44+ , Xe 47+ , and Xe 51+ , based on an ITER operational scenario available through the Integrated Modelling & Analysis Suite database, and modeled within the ray tracing code as a volumetric x-ray source; the shape of the plasma source is determined by equilibrium geometry and an appropriate wavelength distribution to match the expected ion temperature profile. All individual components of the x-ray optical system have been modeled with high-fidelity producing a synthetic detector image that is expected to closely match what will be seen in the final as-built system. Particular care is taken to maintain preservation of photon statistics throughout the ray tracing allowing for quantitative estimates of diagnostic performance.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Capturing the ground state of uranium dioxide from first principles: Crystal distortion, magnetic structure, and phonons

Uranium dioxide (UO 2 ) remains a formidable challenge for first-principles approaches due to the complex interplay among spin-orbit coupling, Mott physics, magnetic ordering, and crystal distortions. Here we use DFT+U to explore UO 2 at zero temperature, incorporating all the aforementioned phenomena. The technical challenge is to navigate the many metastable electronic states produced by DFT+U, which is accomplished using f-orbital occupation matrix control to search for the ground state. We restrict our search to the high-symmetry ferromagnetic phase, including spin-orbit coupling, which produces a previously unreported occupation matrix. This newfound occupation matrix is then used as an initialization to explore the broken symmetry phases. We find the oxygen cage distortion of the 3k antiferromagnetic state to be in excellent agreement with experiments, and both the spin-orbit coupling and the Hubbard U are critical ingredients. Further, we demonstrate that only select phonon modes have a strong dependence on the Hubbard U, whereas magnetic ordering has only a small influence overall. We perform measurements of the phonon dispersion curves using inelastic neutron scattering, and our calculations show good agreement when using reasonable values of U. The quantitative success of DFT+U warrants exploration of thermal transport and other observables within this level of theory.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nitrogen in black phosphorus structure

Group V elements in crystal structure isostructural to black phosphorus with unique puckered two-dimensional layers exhibit exciting physical and chemical phenomena. However, as the first element of group V, nitrogen has never been found in the black phosphorus structure. Here, we report the synthesis of the black phosphorus–structured nitrogen at 146 GPa and 2200 K. Metastable black phosphorus–structured nitrogen was retained after quenching it to room temperature under compression and characterized in situ during decompression to 48 GPa, using synchrotron x-ray diffraction and Raman spectroscopy. We show that the original molecular nitrogen is transformed into extended single-bonded structure through gauche and trans conformations. Raman spectroscopy shows that black phosphorus–structured nitrogen is strongly anisotropic and exhibits high Raman intensities in two A g normal modes. Synthesis of black phosphorus–structured nitrogen provides a firm base for exploring new type of high-energy-density nitrogen and a new direction of two-dimensional nitrogen.

58 GEOSCIENCES↗
DOE OSTI2023

Real-time imaging of acoustic waves in bulk materials with X-ray microscopy

The dynamics of lattice vibrations govern many material processes, such as acoustic wave propagation, displacive phase transitions, and ballistic thermal transport. The maximum velocity of these processes and their effects is determined by the speed of sound, which therefore defines the temporal resolution (picoseconds) needed to resolve these phenomena on their characteristic length scales (nanometers). Here, we present an X-ray microscope capable of imaging acoustic waves with subpicosecond resolution within mm-sized crystals. We directly visualize the generation, propagation, branching, and energy dissipation of longitudinal and transverse acoustic waves in diamond, demonstrating how mechanical energy thermalizes from picosecond to microsecond timescales. Bulk characterization techniques capable of resolving this level of structural detail have previously been available on millisecond time scales—orders of magnitude too slow to capture these fundamental phenomena in solid-state physics and geoscience. As such, the reported results provide broad insights into the interaction of acoustic waves with the structure of materials, and the availability of ultrafast time-resolved dark-field X-ray microscopy opens a vista of new opportunities for 3D imaging of materials dynamics on their intrinsic submicrosecond time scales.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Uncertainty Quantification Framework for Predicting Material Response with Large Number of Parameters: Application to Creep Prediction in Ferritic-Martensitic Steels Using Combined Crystal Plasticity and Grain Boundary Models

This paper presents an uncertainty quantification (UQ) framework for the physics-based model prediction of material response with a large number of parameters. The application problem presented in this work is that of predicting creep in Grade 91 steel at 600°C. The material response is defined with a physically based microstructural model with constitutive equations emulating several observed phenomena in Grade 91 and embodied into an explicit geometry mesoscale finite element model for prior austenite grains and grain boundaries. Creep within the grains and in grain boundaries are represented by crystal plasticity for dislocation motion and a physics-based model for cavity growth and nucleation, respectively. The creep behavior of this material is influenced by several parameters, some of which have a wide range of variation based on experimental data. UQ combined with microstructural modeling can discover the core microstructural causes of experimental variability, leading to improved materials with lower variability in critical long-term material properties. In this study, we investigate the model's uncertainty to identify material properties that may be modified during production to increase creep life and analyze different components of the crystal plasticity model for improvements. For this purpose, a quantity of interest is defined as time to minimum creep rate, which correlates well to the creep failure of the material. A deep neural network model was trained and validated to be used as a surrogate for the finite element model. Then, a variance-based sensitivity analysis is performed on the surrogate model to find the Sobol indices of the input parameters in respect to the output quantity of interest. The Sobol indices are used to reduce the dimensionality of the model. Generalized polynomial chaos expansion is used on the reduced basis models to propagate the uncertainty from the input parameters to the quantity of interest using the deep neural network surrogate model. These results are benchmarked against uncertainty propagation using Monte Carlo simulations. In conclusion, the UQ performed through the reduced basis model captures almost all the uncertainty in the model with significantly fewer simulations, making it possible to perform the UQ directly via simulations with the finite element model rather than surrogate machine-learned models.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Outlook on texture evolution in additively manufactured stainless steels: Prospects for hydrogen embrittlement resistance, overview of mechanical, and solidification behavior

Abstract Realizing application specific manufacture with fusion-based additive manufacturing (F-BAM) processes requires understanding of the physical phenomena that drive evolution of microstructural attributes, such as texture. Current approaches for understanding texture evolution in F-BAM are majorly considerate of the phenomena occurring only during solidification. This hinders the comprehensive understanding and control of texture during F-BAM. In this perspective article, we discuss several physical phenomena occurring during and after solidification that can determine texture in F-BAM processed stainless steels (SS). A crystal plasticity-coupled hydrogen adsorption-diffusion modeling framework is also leveraged to demonstrate the prospects of grain boundary engineering with F-BAM for enhanced hydrogen embrittlement resistance of SS. Implications of varying thermokinetics in F-BAM for solidification behavior of SS are discussed. Additionally, microstructural attributes that are key to high temperature mechanical performance of SS are highlighted. Considerations as outlined in this perspective article will enable grain boundary engineering and application specific microstructural design of SS with F-BAM. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2021

A stochastic solver based on the residence time algorithm for crystal plasticity models

Abstract The deformation of crystalline materials by dislocation motion takes place in discrete amounts determined by the Burgers vector. Dislocations may move individually or in bundles, potentially giving rise to intermittent slip. This confers plastic deformation with a certain degree of variability that can be interpreted as being caused by stochastic fluctuations in dislocation behavior. However, crystal plasticity (CP) models are almost always formulated in a continuum sense, assuming that fluctuations average out over large material volumes and/or cancel out due to multi-slip contributions. Nevertheless, plastic fluctuations are known to be important in confined volumes at or below the micron scale, at high temperatures, and under low strain rate/stress deformation conditions. Here, we develop a stochastic solver for CP models based on the residence-time algorithm that naturally captures plastic fluctuations by sampling among the set of active slip systems in the crystal. The method solves the evolution equations of explicit CP formulations, which are recast as stochastic ordinary differential equations and integrated discretely in time. The stochastic CP model is numerically stable by design and naturally breaks the symmetry of plastic slip by sampling among the active plastic shear rates with the correct probability. This can lead to phenomena such as intermittent slip or plastic localization without adding external symmetry-breaking operations to the model. The method is applied to body-centered cubic tungsten single crystals under a variety of temperatures, loading orientations, and imposed strain rates.

42 ENGINEERING↗
DOE OSTI2022

Separation of Kondo lattice coherence from crystal electric field in CeIn 3 with Nd substitutions

The Ce m M n In 3m+2n (m=1,2;n=0,1) family has been one of the most studied families of heavy fermion compounds. This family has revealed many interesting low-temperature physics phenomena, like quantum critical points, heavy fermion superconductivity, and non-Fermi liquid behavior, when these materials are exposed to pressure, magnetic fields, and/or chemical substitution. In this work, we provide a thorough investigation of the Ce 1-x Nd x In 3 phase diagram through single crystal synthesis, x-ray diffraction, energy-dispersive spectroscopy, magnetic susceptibility, and electrical resistivity measurements. Previous electrical resistivity measurements on CeIn 3 reveal a broad maximum, T max ~50 K, which has been associated with the Kondo lattice coherence crossover and/or the crystal electric field depopulation effect as the 4f electrons condense from the high-energy quartet down to the ground state doublet. Our findings show that in the most disordered substitution region, x=0.4–0.5, these features disjoin to reveal two distinct broad humps in electrical resistivity measurements. Magnetic susceptibility and electrical resistivity data on Ce 1-x Nd x In 3 also reveal the antiferromagnetic ordering competition between CeIn 3 and NdIn 3 , where the T N of CeIn 3 is linearly suppressed to a critical concentration of x Nd ~0.6. This concentration is slightly lower than what was previously reported in nonmagnetically substituted Ce 1-x La x In 3 . Our magnetic susceptibility measurements and subsequent simulations show that in the CeIn 3 antiferromagnetic regime, x Nd ≤0.4, the Nd ions act as free paramagnets. The large magnitude of the associated paramagnetic response then masks the overlapping antiferromagnetic ordering signature of the Ce ions. Overall our study further sheds light on the underlying crystal electric field and Kondo lattice coherence interactions within the Ce m M n In 3m+2n family and could stimulate further studies of these systems via neutron diffraction or under applied pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Crystal Symmetry Engineering in Epitaxial Perovskite Superlattices

Interface plays a critical role in determining the physical properties and device performance of heterostructures. Traditionally, lattice mismatch, resulting from the different lattice constants of the heterostructure, can induce epitaxial strain. Over past decades, strain engineering has been demonstrated as a useful strategy to manipulate the functionalities of the interface. However, mismatch of crystal symmetry at the interface is relatively less studied due to the difficulty of atomically structural characterization, particularly for the epitaxy of low symmetry correlated materials on the high symmetry substrates. Overlooking those phenomena restrict the understanding of the intrinsic properties of the as- determined heterostructure, resulting in some long-standing debates including the origin of magnetic and ferroelectric dead layers. Here, perovskite LaCoO 3 -SrTiO 3 superlattice (SL) is used as a model system to show that the crystal symmetry effect can be isolated by the existing interface strain. Combining the state-of-art diffraction and electron microscopy, it is found that the symmetry mismatch of LaCoO 3 -SrTiO 3 SL can be tuned by manipulating the SrTiO 3 layer thickness to artificially control the magnetic properties. Furthermore, the work suggests that crystal symmetry mismatch can also be designed and engineered to act as an effective strategy to generate functional properties of perovskite oxides.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Emergent Dimer-Model Topological Order and Quasiparticle Excitations in Liquid Crystals: Combinatorial Vortex Lattices

Liquid crystals have proven to provide a versatile experimental and theoretical platform for studying topological objects such as vortices, skyrmions, and hopfions. In parallel, in hard condensed matter physics, the concept of topological phases and topological order has been introduced in the context of spin liquids to investigate emergent phenomena like quantum Hall effects and high-temperature superconductivity. Here, we bridge these two seemingly disparate perspectives on topology in physics. Combining experiments and simulations, we show how topological defects in liquid crystals can be used as versatile building blocks to create complex, highly degenerate topological phases, which we refer to as “combinatorial vortex lattices” (CVLs). CVLs exhibit extensive residual entropy and support locally stable quasiparticle excitations in the form of charge-conserving topological monopoles, which can act as mobile information carriers and be linked via Dirac strings. CVLs can be rewritten and reconfigured on demand, endowed with various symmetries, and modified through laser-induced topological surgery—an essential capability for information storage and retrieval. We demonstrate experimentally the realization, stability, and precise optical manipulation of CVLs, thus opening new avenues for understanding and technologically exploiting higher-hierarchy topology in liquid crystals and other ordered media.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Single crystal growth and electronic structure of Rh-doped Sr 3 Ir 2 O 7

Ruddlesden-Popper iridate Sr 3 Ir 2 O 7 is a spin–orbit coupled Mott insulator. Hole doped Sr 3 Ir 2 O 7 provides an ideal platform to study the exotic quantum phenomena that occur near the metal–insulator transition (MIT) region. Rh substitution of Ir is an effective method to induce hole doping into Sr 3 Ir 2 O 7 . However, the highest doping level reported in Sr 3 (Ir 1− x Rh x ) 2 O 7 single crystals was only around 3%, which is far from the MIT region. In this paper, we report the successful growth of single crystals of Sr 3 (Ir 1− x Rh x ) 2 O 7 with a doping level of ~ 9%. The samples have been fully characterized, demonstrating the high quality of the single crystals. Transport measurements have been carried out, confirming the tendency of MIT in these samples. The electronic structure has also been examined by angle-resolved photoemission spectroscopy (ARPES) measurements. Our results establish a platform to investigate the heavily hole doped Sr 3 Ir 2 O 7 compound, which also provide new insights into the MIT with hole doping in this material system.

Physics↗
DOE OSTI2025

La 3 CuTe 5 : A Narrow-Gap Semiconductor with Indirect Gap and Dual-Regime Thermally Activated Transport

Metal-chalcogenide systems remain a long-standing research topic because of their structural diversity and potential to host emergent phenomena. Here, we report a new compound, La 3 CuTe 5 , synthesized from the halide-flux method. Single-crystal X-ray diffraction studies indicate the structure to be unique among reported ones. Here, the compound crystallizes in a novel structure type adopting the orthorhombic space group Pnma and a unit cell of a = 24.3947(14) Å, b = 4.4232(2) Å, and c = 10.2142(5) Å. The tetrahedral [CuTe 4 ] building blocks form chains along [010] by corner sharing and link [LaTe 7 ] and [LaTe 8 ] polyhedra via edge sharing, resulting in a three-dimensional bulk structure. Thermal analysis results indicate that the material remains stable with a temperature up to 950 °C and decomposable at 1400 °C. First-principles calculations reveal an indirect electronic band gap and flat valence bands dominated by Te p and Cu d states. Optical absorption measurements yield a band gap of ∼0.65 eV, consistent with semiconducting behavior observed in transport measurements. Fittings to the temperature-dependent resistivity reveal two thermally activated regimes associated with Arrhenius-type conduction and three-dimensional variable range hopping, respectively.

Chalcogenides↗
DOE OSTI2025

Low-phase-noise surface-acoustic-wave oscillator using an edge mode of a phononic band gap

Low-phase-noise microwave-frequency integrated oscillators provide compact solutions for various applications in signal processing, communications, and sensing. Surface acoustic waves (SAWs), featuring orders-of-magnitude shorter wavelength than electromagnetic waves at the same frequency, enable integrated microwave-frequency systems with much smaller footprint on chip. SAW devices also allow higher-quality (Q) factors than electronic components at room temperature. Here, we demonstrate a low-phase-noise gigahertz-frequency SAW oscillator on 128°Y-cut lithium niobate, where the SAW resonator occupies a footprint of 0.05 mm 2 . Leveraging phononic crystal band-gap-edge modes to balance between Q factors and insertion losses, our 1-GHz SAW oscillator features a low phase noise of -132.5 dBc/Hz at a 10-kHz offset frequency and an overlapping Hadamard deviation of 6.5 × 10 -10 at an analysis time of 64 ms. The SAW resonator-based oscillator holds high potential in developing low-noise sensors and acousto-optic integrated circuits.

42 ENGINEERING↗
DOE OSTI2024

Ligand‐Mediated Quantum Yield Enhancement in 1‐D Silver Organothiolate Metal–Organic Chalcogenolates

X-ray free electron laser (XFEL) microcrystallography and synchrotron single-crystal crystallography are used to evaluate the role of organic substituent position on the optoelectronic properties of metal–organic chalcogenolates (MOChas). MOChas are crystalline 1D and 2D semiconducting hybrid materials that have varying optoelectronic properties depending on composition, topology, and structure. While MOChas have attracted much interest, small crystal sizes impede routine crystal structure determination. A series of constitutional isomers where the aryl thiol is functionalized by either methoxy or methyl ester are solved by small molecule serial femtosecond X-ray crystallography (smSFX) and single crystal rotational crystallography. While all the methoxy examples have a low quantum yield (0-1%), the methyl ester in the ortho position yields a high quantum yield of 22%. Here, the proximity of the oxygen atoms to the silver inorganic core correlates to a considerable enhancement of quantum yield. Four crystal structures are solved at a resolution range of 0.8–1.0 Å revealing a collapse of the 2D topology for functional groups in the 2- and 3- positions, resulting in needle-like crystals. Further analysis using density functional theory (DFT) and many-body perturbation theory (MBPT) enables the exploration of complex excitonic phenomena within easily prepared material systems.

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

Methods for tuning plasmonic and photonic optical resonances in high surface area porous electrodes

Abstract Surface plasmons have found a wide range of applications in plasmonic and nanophotonic devices. The combination of plasmonics with three-dimensional photonic crystals has enormous potential for the efficient localization of light in high surface area photoelectrodes. However, the metals traditionally used for plasmonics are difficult to form into three-dimensional periodic structures and have limited optical penetration depth at operational frequencies, which limits their use in nanofabricated photonic crystal devices. The recent decade has seen an expansion of the plasmonic material portfolio into conducting ceramics, driven by their potential for improved stability, and their conformal growth via atomic layer deposition has been established. In this work, we have created three-dimensional photonic crystals with an ultrathin plasmonic titanium nitride coating that preserves photonic activity. Plasmonic titanium nitride enhances optical fields within the photonic electrode while maintaining sufficient light penetration. Additionally, we show that post-growth annealing can tune the plasmonic resonance of titanium nitride to overlap with the photonic resonance, potentially enabling coupled-phenomena applications for these three-dimensional nanophotonic systems. Through characterization of the tuning knobs of bead size, deposition temperature and cycle count, and annealing conditions, we can create an electrically- and plasmonically-active photonic crystal as-desired for a particular application of choice.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Topological Phenomena in Artificial Quantum Materials Revealed by Local Chern Markers

A striking example of frustration in physics is Hofstadter’s butterfly, a fractal structure that emerges from the competition between a crystal’s lattice periodicity and the magnetic length of an applied field. Current methods for predicting the topological invariants associated with Hofstadter’s butterfly are challenging or impossible to apply to a range of materials, including those that are disordered or lack a bulk spectral gap. Here, in this work, we demonstrate a framework for predicting a material’s local Chern markers using its position-space description and validate it against experimental observations of quantum transport in artificial graphene in a semiconductor heterostructure, inherently accounting for fabrication disorder strong enough to close the bulk spectral gap. By resolving local changes in the system’s topology, we reveal the topological origins of antidot-localized states that appear in artificial graphene in the presence of a magnetic field. Moreover, we show the breadth of this framework by simulating how Hofstadter’s butterfly emerges from an initially unpatterned 2D electron gas as the system’s potential strength is increased and predict that artificial graphene becomes a topological insulator at the critical magnetic field. Overall, we anticipate that a position-space approach to determine a material’s Chern invariant without requiring prior knowledge of its occupied states or bulk spectral gaps will enable a broad array of fundamental inquiries and provide a novel route to material discovery, especially in metallic, aperiodic, and disordered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗