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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Two prospective Li-based half-Heusler alloys for spintronic applications based on structural stability and spin–orbit effect

To search for half-metallic materials for spintronic applications, instead of using an expensive trial-and-error experimental scheme, it is more efficient to use first-principles calculations to design materials first, and then grow them. In particular, using a priori information of the structural stability and the effect of the spin–orbit interaction (SOI) enables experimentalists to focus on favorable properties that make growing half-metals easier. We suggest that using acoustic phonon spectra is the best way to address the stability of promising half-metallic materials. Additionally, by carrying out accurate first-principles calculations, we propose two criteria for neglecting the SOI so the half-metallicity persists. As a result, based on the mechanical stability and the negligible SOI, we identified two half-metals, β-LiCrAs and β-LiMnSi, as promising half-Heusler alloys worth growing.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Fire, insect and disease‐caused tree mortalities increased in forests of greater structural diversity during drought

Abstract Structural diversity is an emerging dimension of biodiversity that accounts for size variations in organs among individuals in a community. Previous studies show significant effects of structural diversity on forest growth, but its effects on forest mortality are not known, particularly at a large scale. To address this knowledge gap, we quantified structural diversity using stem structural diversity (SSD) based on both tree diameter and height. We obtained U.S. Forest Service Forest Inventory and Analysis (FIA) data from over 2400 plots across southcentral U.S. forests that have suffered a recent drought. Using data from multiple sampling times, we calculated SSD and compared the relative importance of SSD, species diversity, functional diversity and other stand attributes in determining tree mortalities caused by fire, insects and diseases. We also used FIRETEC, a physics‐based fire model, to test the effect of SSD on canopy consumption by fire. Our results showed that (1) SSD was positively associated with tree mortalities caused by all three disturbances; (2) species richness was negatively associated with insect‐ and disease‐caused mortalities; (3) functional diversity was negatively associated with fire‐ and disease‐caused mortalities and (4) more phylogenetically related species had more similar mortality rates by insect and disease but not fire. Moreover, the FIRETEC model showed increasing canopy consumption by fire in stands with greater SSD. Together, the different tree mortalities during drought associated with SSD more consistently than the other biodiversity metrics were evaluated. Synthesis . Our results suggest that SSD could be considered in modelling forest dynamics and planning management to sustain forest health under disturbances.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Effect of water models on structure and dynamics of lignin in solution

Lignin, a major biomass component, can be an excellent source for different monomers in the polymer industry. However, the complex and heterogeneous structure of lignin poses a significant challenge for designing energy-efficient processes for depolymerization. As many proposed depolymerization processes are solvothermal, it is essential to understand the structure and dynamics of lignin in solution, in particular aqueous solution. Here, we utilize molecular dynamics simulations to understand the effect of water models on the structure and dynamics of different model lignin oligomers (softwood and hardwood) as a function of temperature. We have examined three different water models: TIP3P, TIP4P/Ew, and flexible SPC/Fw. We find that the diffusion constant of lignin oligomers in an aqueous solution differs significantly depending on the water model used. The diffusion constant of lignin in the TIP3P water model is almost twice as large as that in SPC/Fw and TIP4P/Ew. The softwood and hardwood oligomers adopt an extended structure in TIP3P water compared to SPC/Fw and TIP4P/Ew. Given the different levels of sensitivity of transport and structural properties of aqueous lignin on water models, it is important to take these into account when discussing results from a specific water model.

09 BIOMASS FUELS↗
DOE OSTI2016

Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors

Layered halide hybrid organic–inorganic perovskites (HOP) have been the subject of intense investigation before the rise of three-dimensional (3D) HOP and their impressive performance in solar cells. Recently, layered HOP have also been proposed as attractive alternatives for photostable solar cells and revisited for light-emitting devices. Here, we combine classical solid-state physics concepts with simulation tools based on density functional theory to overview the main features of the optoelectronic properties of layered HOP. A detailed comparison between layered and 3D HOP is performed to highlight differences and similarities. In the same way as the cubic phase was established for 3D HOP, here we introduce the tetragonal phase with D 4h symmetry as the reference phase for 2D monolayered HOP. It allows for detailed analysis of the spin–orbit coupling effects and structural transitions with corresponding electronic band folding. We further investigate the effects of octahedral tilting on the band gap, loss of inversion symmetry and possible Rashba effect, quantum confinement, and dielectric confinement related to the organic barrier, up to excitonic properties. Altogether, this paper aims to provide an interpretive and predictive framework for 3D and 2D layered HOP optoelectronic properties.

14 SOLAR ENERGY↗
DOE OSTI2016

Time-dependent local and average structural evolution of δ-phase 239 Pu-Ga alloys

Here, plutonium metal is a very unusual element, exhibiting six allotropes at ambient pressure, between room temperature and its melting point, a complicated phase diagram, and a complex electronic structure. Many phases of plutonium metal are unstable with changes in temperature, pressure, chemical additions, or time. This strongly affects structure and properties, and becomes of high importance, particularly when considering effects on structural integrity over long periods of time [1]. This paper presents a time-dependent neutron total scattering study of the local and average structure of naturally aging δ-phase 239 Pu-Ga alloys, together with preliminary results on neutron tomography characterization.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Average Structure Evolution of δ-phase Pu-Ga Alloys

[Full Text] Plutonium metal is a highly unusual element, exhibiting six allotropes at ambient pressure, from room temperature to its melting point. Many phases of plutonium metal are unstable with temperature, pressure, chemical additions, and time. This strongly affects structure and properties, and becomes of high importance, particularly when considering effects on structural integrity over long time periods. The fcc δ-phase deserves additional attention, not only in the context of understanding the electronic structure of Pu, but also as one of the few high-symmetry actinide phases that can be stabilized down to ambient pressure and room temperature by alloying it with trivalent elements. We will present results on recent work on aging of Pu-2at.%Ga and Pu-7at.%Ga alloys

36 MATERIALS SCIENCE↗
DOE OSTI2012

Single crystal growth and superconductivity of Ca(Fe1-xCox)2As2

We report the single crystal growth of Ca(Fe1-xCox)2As2 (0 <= x <= 0.082) from Sn flux. The temperature-composition phase diagram is mapped out based on the magnetic susceptibility and electrical transport measurements. Phase diagram of Ca(Fe1-xCox)2As2 is qualitatively different from those of Sr and Ba, it could be due to both the charge doping and structural tuning effects associated with Co substitution.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Simulation of Helium Flow Visualization Apparatus for Studies of Blanket Cooling in Fusion Reactors

Flow visualization is essential to understanding helium cooling performance. This article investigates helium flow visualization in an apparatus to support the design of the blanket first wall for a fusion reactor. Helium’s safety advantages make it an attractive coolant, but effective cooling and flow visualization remain challenging. Sophisticated simulations are conducted in different test sections to address three key areas in the design of a test apparatus and cooling channel enhancements: the influence of viewing glass windows on flow patterns, the impact of increased heating, and the effectiveness of cooling structures like baffles. Viewing glass windows introduce flow recirculation region bifurcation and flow asymmetry, affecting flow patterns and necessitating careful analysis in future experiments. Increased heating results in helium flow detachment from the heated surface, leading to hot spots. Cooling structures, particularly baffles, prove effective in maintaining consistent attachment to the heated surface, improving the heat transfer performance. Further, this study also examines a tunable parameter in the turbulence model, highlighting the importance of accurate model tuning for future fusion reactor cooling designs. With an imminent helium flow visualization facility, these simulations will be used to optimize cooling structures on the heated wall to improve flow attachment and heat transfer efficiency. This work serves as a first investigation of the helium flow visualization apparatus for blanket cooling enhancement in fusion reactor design.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Spin scattering and noncollinear spin structure-induced intrinsic anomalous Hall effect in antiferromagnetic topological insulator MnB i 2 T e 4

MnB i 2 T e 4 has recently been established as an intrinsic antiferromagnetic (AFM) topological insulator—an ideal platform to create quantum anomalous Hall insulator and axion insulator states. We performed comprehensive studies on the structure, nontrivial surface state, and magnetotransport properties of this material. Our results reveal an intrinsic anomalous Hall effect arising from a noncollinear spin structure for the magnetic field parallel to the c axis. We observed negative magnetoresistance under arbitrary field orientation below and above the Néel temperature (T N ) , providing clear evidence for strong spin fluctuation-driven spin scattering in both the AFM and paramagnetic states. Furthermore, we found that the nontrivial surface state opens a large gap (~85 meV) even far above TN. Our findings demonstrate that the bulk band structure of MnB i 2 T e 4 is strongly coupled with the magnetic property and that a net Berry curvature in momentum space can be created in the canted AFM state. In addition, our results imply that the gap opening in the surface states is intrinsic, likely caused by the strong spin fluctuations in this material.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2022

Forecasting dark showers at Belle II

Dark showers from strongly interacting dark sectors that confine at the GeV scale can give rise to novel signatures at e + e - colliders. In this work, we study the sensitivity of B factory experiments to dark showers produced through an effective interaction arising from a heavy off-shell mediator. We show that a prospective search for displaced vertices from GeV-scale long-lived particles at Belle II can improve the sensitivity to dark showers substantially compared to an existing search at BaBar. We compare the sensitivity of searches for displaced signals to searches for promptly produced resonances at BaBar and KLOE and calculate sensitivity projections for a single-photon search at Belle II to invisible dark showers produced through an effective interaction. The underlying structure of the effective interaction can be resolved at higher-energy experiments, where the mediator can be produced on-shell. To study the resulting constraints, we update electroweak precision bounds on kinetically mixed Z' bosons and reinterpret a search for low-mass di-muon resonances at LHCb in terms of dark showers. We find that LHCb and Belle II are most sensitive to different particle decay lengths, underscoring the complementarity of LHC and intensity frontier experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Solid face sheets enable lattice metamaterials to withstand high-amplitude impulsive loading without yielding

Owing to their ability to provide tunable mechanical responses, lattice materials are frequently studied to elucidate their response to static and dynamic loads. However, these roles are typically in opposition: static loads must be supported sufficiently far away from the onset of buckling or yielding, whereas dynamic loads are typically ameliorated by crushing of the lattice, which provides excellent energy-absorption due to the large plastic deformation accompanying densification. In contrast, this work considers the octet truss as an exemplar topology, in a structural role where it must simultaneously support static loads while enduring high-amplitude impulsive loads. This study focuses on the ability to withstand impulsive loads without yielding, an essential prerequisite to enduring dual loading. Computational studies using the ALE3D hydrocode were performed to examine the response of the octet truss under a short temporal width impulse shape associated with laser-driven shocks. A key finding was that covering the lattice with a solid face sheet and treating this face sheet thickness as a design variable allows the Taylor-like pulse to be attenuated prior to entering the weaker lattice, at the cost of added mass up front. Experimental validation was accomplished by laser-driven shock testing, using octet trusses printed out of Ti-5Al-5V-5Mo-3Cr. The results show that for a given quantity of mass, the attenuation is maximized when as much mass as possible is moved into the face sheet, leaving a more slender lattice structure. The effect of placing mass in the face sheet rather than lattice beams dominates the effect of relative density, to the point where a low-mass structure with most of the mass concentrated in the face sheet can outperform a high-mass structure with most of the mass in the lattice. Finally, by further understanding the propagation of short pulse width waves within under-dense structures, this study expand the domain of applicability of such structures, including lattice materials, to challenging dual-loading regimes spanning decades of strain rates.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Size-dependent structural phase transitions and their correlation with photoluminescence and optical absorption behavior of annealed Zn0.45Cd0.55S quantum dots

Highlights: • Thermal Induced Structural Phase transition in nanostructured Zn{sub 0.45}Cd{sub 0.55}S. • Low temperature structural phase transition from cubic to hexagonal structure. • Thermal annealing effect on FTIR and Raman Spectra. • Thermal annealing effect on optical absorption of Zn{sub 0.45}Cd{sub 0.55}S nanoparticles. • Excitation-wavelength dependent photoluminescence emission spectra. - Abstract: In this paper, we investigate the effect of thermally induced structural phase transitions on the photoluminescence (PL) and optical absorption behaviour of Zn{sub 0.45}Cd{sub 0.55}S nanoparticles (NPs). Analysis of X-ray diffraction (XRD) patterns and high-resolution electron microscope (HRTEM) images reveal that the as-synthesized sample possesses zinc-blende-type cubic structure. In addition, at annealing temperature (T{sub a}) 400 °C, the cubic structure transforms completely into the wurtzite-type hexagonal structure. Furthermore, the second phase transition of the as-synthesized sample has observed at 700 °C, where the cubic structure has transformed into mixed polycrystalline phases of hexagonal ZnO, cubic CdO, monoclinic CdSO{sub 3}, and orthorhombic ZnSO{sub 4} structures. These new phases have also confirmed from the analysis of Raman and FTIR spectra. Analysis of UV–visible optical absorption spectra demonstrates that Increasing T{sub a} results in the decrease of optical band gap due the improvement in crystallinity accompanied by the increase in the particle size. The PL emission bands at an excitation energy of 3.818 eV exhibit redshift and a decrease in the intensity with increasing T{sub a} up to 500 °C. Meanwhile, further increase in T{sub a} up to 700 °C results in the enhancement of green emission intensity. On the other hand, PL emission spectra at 3.354 eV and T{sub a} 700 °C, reveal a dramatic increase in the emission intensity nearly by one-order of magnitude with respect to its value of the as-synthesized sample. This behaviour is ascribed to the incorporation of oxygen-related defects via thermal annealing in air, which act as additive radiative centers. Also, we have interpreted the observed spectral blue shift of PL emission spectrum with increasing excitation energy.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Local Molecular Field Theory for Coulomb Interactions in Aqueous Solutions

Coulomb interactions play a crucial role in a wide array of processes in aqueous solutions but present conceptual and computational challenges to both theory and simulations. We review recent developments in an approach addressing these challenges–local molecular field (LMF) theory. LMF theory exploits an exact and physically suggestive separation of intermolecular Coulomb interactions into strong short-range and uniformly slowly varying long-range components. This allows us to accurately determine the averaged effects of the long-range components on the short-range structure using effective single particle fields and analytical corrections, greatly reducing the need for complex lattice summation techniques used in most standard approaches. Furthermore, the simplest use of these ideas in aqueous solutions leads to the short solvent (SS) model, where both solvent–solvent and solute–solvent Coulomb interactions have only short-range components. Here we use the SS model to give a simple description of pairing of nucleobases and biologically relevant ions in water.

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

Impact of the Atomic Structure at the BiVO 4 /TiO 2 Interface on the Electronic Properties and Performance of BiVO 4 /TiO 2 Photoanodes

In photoelectrochemical cells, semiconductor electrodes are usually interfaced with protection layers to extend their stability. Ideally, the protection layer should not decrease photocurrent generation. Hence, the conduction band minimum (CBM) and valence band maximum (VBM) of the protection layer should appropriately align with those of the underlying semiconductor electrode to facilitate the desired interfacial charge transfer with minimal interfacial recombination. However, predicting interfacial band alignment can be challenging, as it may vary depending on the detailed interfacial atomic structure. Investigating the effect of the atomic structure at the semiconductor/protection layer junction on the band alignment is also challenging as it requires samples with varied interfaces without altering the semiconductor and protection layers. Here, we considered TiO 2 , the most widely used material as a protection layer, interfaced with a BiVO 4 photoanode, and we fabricated two n-type BiVO 4 (010)/TiO 2 photoanodes where a thin (∼4 nm) amorphous TiO 2 layer was deposited by atomic layer deposition (ALD). While the individual BiVO 4 (010) and TiO 2 layers were identical in these two samples, we modified the interfacial atomic structure at the BiVO 4 /TiO 2 junction by changing which precursor, Ti or O, was introduced first upon deposition of TiO 2 . By experimentally and computationally investigating the differences in these two samples, we show that the band alignments between BiVO 4 and TiO 2 at the interface may not be straightforwardly predicted by the CBM and VBM of bulk BiVO 4 and TiO 2 and that interfacial atomic arrangements can have a marked impact on the electronic properties and photoelectrochemical performance of the BiVO 4 (010)/TiO 2 photoanode.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Effective theory of superconductivity in strongly coupled amorphous materials

A theory of phonon-mediated superconductivity in strong-coupling amorphous materials is developed based on an effective description of structural disorder and its effect on the vibrational spectrum. The theory accounts for the diffusivelike transport of vibrational excitations due to disorder-induced scattering within the Eliashberg theory of strong-coupling superconductivity. The theory provides a good analytical description of the Eliashberg function $α^2F(ω)$ in comparison with experiments and allows one to disentangle the effects of transverse and longitudinal excitations on the Eliashberg function. In particular, it shows that the transverse excitations play a crucial role in driving an increase or excess in the Eliashberg function at low energy, which is related to the boson peak phenomenon in vibrational spectra of glasses. This low-energy excess, on the one hand, drives an enhancement of the electron-phonon coupling but at the same time reduces the characteristic energy scale $ω_{\text{log}}$ in the Allen-Dynes formula. As a consequence, the nonmonotonicity of $T_c$ as a function of alloying (disorder) in Pb-based systems can be rationalized. Further, the case of Al-based systems, where disorder increases $T_c$ from the start, is also analyzed. General material-design principles for enhancing $T_c$ in amorphous superconductors are presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Compressive Response and Energy Absorption of Additively Manufactured Elastomers with Varied Simple Cubic Architectures

Additive manufacturing, and particularly the vat photopolymerization process, enables the fabrication of complex geometries at high resolution and small length scales, making it well-suited for fabricating cellular structures (e.g., foams and lattices). Among these, elastomeric cellular structures are of growing interest due to their tunable compliance and energy dissipation. However, comprehensive data on the compressive behavior of these structures remains limited, especially for investigating the structure-property effects from changing the density and distribution of material within the cellular structure. This study explores how the mechanical response of polyurethane-based simple cubic structures changes when varying volume fraction, unit cell length, and unit cell patterning, which have not been systematically investigated previously in additively manufactured elastomers. Increasing volume fraction from 10% to 50% yielded significant changes in compressive stress–strain performance (decreasing strain at 0.5 MPa by 41.6% and increasing energy absorption density by 3962.5%). Although changing the unit cell length between 2.5 and 7 mm in ~30 mm parts did not result in statistically different stress–strain responses, modifying the configuration of struts of different thicknesses across designs with 30% volume fraction altered the stress–strain behavior (differences of 12.5% in strain at 0.5 MPa and 109.4% for energy absorption density). Power law relationships were developed to understand the interactions between volume fraction, unit cell length, and elastic modulus, and experimental data showed strong fits (R 2 > 0.91). These findings enhance the understanding of how multiple structural design aspects influence the performance of elastomeric cellular materials, providing a foundation for informing strategic design of tailorable materials for diverse mechanical applications.

36 MATERIALS SCIENCE↗