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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Synthesis, crystal structure, thermal analysis and dielectric properties of [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound

A new organic–inorganic tri-tetrabutylammonium nonachlorobibismuthate(III) compound was prepared. It was found to crystallize in the monoclinic system (P2{sub 1}/n space group) with the following lattice parameters: a=11.32(2) Å, b=22.30(3) Å, c=28.53(2) Å and β=96.52(0)°. The [Bi{sub 2}Cl{sub 9}]{sup 3−} anions are surrounded by six [(C{sub 4}H{sub 9})N]{sup +} cations, forming an octahedral configuration. These octahedra are sharing corners in order to provide the tri-dimensional network cohesion. The differential scanning calorimetry reveals four order-disorder reversible phase transitions located at 214, 238, 434 and 477 K. The Raman and infrared spectra confirm the presence of both cationic [(C{sub 4}H{sub 9})N]{sup +} and anionic [Bi{sub 2}Cl{sub 9}]{sup 3−} parts. The dielectric parameters, real and imaginary dielectric permittivity (ε′ and ε″), and dielectric loss tangent (tg δ), were measured in the frequency range of 209 kHz–5 MHz at different temperatures. The variations of dielectric dispersion (ε') and dielectric absorption (ε″) with frequency show a distribution of relaxation times, which is probably related to the change in the dynamical state of the [(C{sub 4}H{sub 9}){sub 4}N]{sup +} cations and the [Bi{sub 2}Cl{sub 9}]{sup 3−} anions. - Graphical abstract: Projection of the atomic arrangement of the [(C{sub 4}H{sub 9}){sub 4}N]{sub 3}Bi{sub 2}Cl{sub 9} compound along the b axis. - Highlights: • The structure of the (TBA){sub 3}Bi{sub 2}Cl{sub 9} compound was solved and reported. • The cristal belongs to the monoclinic system with P2{sub 1}/n space group. • DSC discloses four order–disorder reversible phases transitions. • The temperature-dependent permittivity ε' and ε″ has been investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Influence of controlled disorder on the dipolar spin-ice state of Ho-based pyrochlores

Pyrochlore magnets of the form 𝑅 2 ⁢𝐵 2 ⁢O 7 , in which rare-earth ions on the 𝑅 site form a three-dimensional network of corner-sharing tetrahedra, provide a canonical setting for geometrical frustration. Ho-based pyrochlores host a dipolar spin-ice ground state, characterized by Ising moments constrained by the ice rules and elementary excitations analogous to magnetic monopoles. Here, in this work, we examine how controlled chemical disorder influences this state by introducing site mixing on the nonmagnetic 𝐵 site in two compounds. Ho 2⁢ GaSbO 7 contains only Ga 3+ /Sb 5+ charge disorder, whereas Ho 2 ⁢ScSbO 7 exhibits both charge and substantial size disorder arising from the large ionic-radius mismatch between Sc 3+ and Sb 5+ . Although both materials retain the pyrochlore structure, neutron-scattering measurements reveal a reduced correlation length for the 𝑅/𝐵-site cation ordering and enhanced local structural distortions in Ho 2 ⁢ScSbO 7 . Despite these structural differences, bulk thermodynamic measurements and magnetic diffuse scattering demonstrate that both systems exhibit the defining signatures of a dipolar spin-ice state. Low-energy inelastic neutron spectroscopy further uncovers broad magnetic excitations that develop within the dipolar spin-ice regime, a feature absent in pristine Ho pyrochlores and indicative of disorder-induced splitting of the non-Kramers ground-state doublet. Together, these results show that controlled disorder generates tunable transverse-field-driven quantum fluctuations in Ho-based pyrochlores, although the dipolar spin-ice state is remarkably robust to this disorder.

magnetic anisotropy↗
DOE OSTI2025

Delocalized Excitation Transfer in Open Quantum Systems with Long-Range Interactions

The interplay between coherence and system-environment interactions is at the basis of a wide range of phenomena, from quantum information processing to charge and energy transfer in molecular systems, biomolecules, and photochemical materials. In this work, we use a Frenkel exciton model with long-range interacting qubits coupled to a damped collective bosonic mode to investigate vibrationally assisted transfer processes in donor-acceptor systems featuring internal substructures analogous to light-harvesting complexes. We find that certain delocalized excitonic states maximize the transfer rate and that the entanglement is preserved during the dissipative transfer over a wide range of parameters. We investigate the reduction in transfer caused by static disorder, white noise, and finite temperature and study how transfer efficiency scales as a function of the number of dimerized monomers and the component number of each monomer, finding which excitonic states lead to optimal transfer. Finally, we provide a realistic experimental setting to realize this model in analog trapped-ion quantum simulators. Analog quantum simulation of systems comprising many and increasingly complex monomers could offer valuable insights into the design of light-harvesting materials, particularly in the nonperturbative intermediate parameter regime examined in this study, where classical simulation methods are resource intensive.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor

High-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder. Here we show that the valence electron count dependence of the superconducting transition temperature in the high-entropy alloy falls between those of analogous simple solid solutions and amorphous materials and test the effect of alloy complexity on the superconductivity. We propose high-entropy alloys as excellent intermediate systems for studying superconductivity as it evolves between crystalline and amorphous materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Report on the sixth blind test of organic crystal structure prediction methods

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices' for performing CSP calculations. All of the targets, apart from a single potentially disordered Z ' = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.

Chemistry↗
DOE OSTI2018

Amorphous Quantum Nanomaterials

In quantum materials macroscopic behavior is governed in non-trivial ways by quantum phenomena. This is usually achieved by exquisite control over atomic positions in crystalline solids. Here we demonstrate that the use of disordered glassy materials provides unique opportunities to tailor quantum material properties. By borrowing ideas from single molecule spectroscopy, we isolate single delocalized π-electron dye systems in relatively rigid ultrasmall (<10nm diameter) amorphous silica nanoparticles. We demonstrate that chemically tuning the local amorphous silica environment around the dye over a range of compositions enables exquisite control over dye quantum behavior, leading to efficient probes for photodynamic therapy (PDT) and stochastic optical reconstruction microscopy (STORM). Results suggest that efficient fine-tuning of light-induced quantum behavior mediated via effects like spin-orbit coupling can be effectively achieved by systematically varying averaged local environments in glassy amorphous materials as opposed to tailoring well-defined neighboring atomic lattice positions in crystalline solids. Finally, resulting nanoprobes have required features proven to enable clinical translation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Integrating Machine Learning Potential and X-ray Absorption Spectroscopy for Predicting the Chemical Speciation of Disordered Carbon Nitrides

Precise determination of atomic structural information in functional materials holds transformative potential and broad implications for emerging technologies. Spectroscopic techniques, such as X-ray absorption near-edge structure (XANES), have been widely used for material characterization; however, extracting chemical information from experimental probes remains a significant challenge, particularly for disordered materials. We present an integrated approach that combines atomic simulations, data-driven techniques, and experimental measurements to investigate chemical speciation of amorphous carbon nitride systems as a case study. Here, we discuss the development of machine learning potentials that can efficiently explore the vast configuration space of amorphous carbon nitrides. By employing statistical methods, this structural database enables the elucidation of the most representative local structures and how they evolve with chemical compositions and density. Density functional theory simulations are used to establish a correlation between the local structure and spectroscopic signatures, which then serve as the basis for interpreting and extracting chemical content from experimental data. Although our framework is specifically demonstrated for XANES and carbon nitrides, the approach described herein is readily adaptable as applied to other experimental characterization probes and materials classes.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Observation of Iso-Symmetric Structural and Lifshitz Transitions in Quasi-One-Dimensional CrNbSe 5

Chalcogenides-rich transition metal compounds host a rich landscape of emergent quantum phenomena that are intimately governed by their quasi-onedimensional chemical-bonding frameworks and their response to external perturbations such as pressure. Here, we report a pressure-induced iso-symmetric structural transition in the quasi-one-dimensional compound CrNbSe 5 , in which the electronic ground state is controlled not by symmetry breaking but by a continuous reorganization of local bonding interactions. Applied pressure reversibly tunes CrNbSe 5 between semiconducting and semimetallic states, enabling access to low- and high-carrier electronic regimes through direct modulation of metal−chalcogen bonding. High-pressure singlecrystal X-ray diffraction directly resolves the evolution of Cr−Se and Nb−Se bond distances, coordination polyhedra, and connectivity, revealing a fully reversible semimetal−semiconductor−semimetal transition driven by gradual yet cooperative bond rearrangements within a preserved crystallographic symmetry. In contrast to chemical substitution, which irreversibly alters composition and introduces disorder, pressure acts as a clean, continuous control parameter that reshapes the bonding landscape without disrupting structural symmetry. These results establish CrNbSe 5 as a model system for electronically driven phase switching via tunable chemical bonding, highlighting iso-symmetric bond reorganization as a powerful design principle for pressure-controlled electronic and spintronic functionalities.

Compression↗
DOE OSTI2012

Confined Water Dissociation in Microporous Defective Silicates: Mechanism, Dipole Distribution, and Impact on Substrate Properties.

Interest in microporous materials has risen in recent years, as they offer a confined environment that is optimal to enhance chemical reactions. Calcium silicate hydrate (C-S-H) gel, the main component of cement, presents a layered structure with sub-nanometer-size disordered pores filled with water and cations. The size of the pores and the hydrophilicity of the environment make C-S-H gel an excellent system to study the possibility of confined water reactions. To investigate it, we have performed molecular dynamics simulations using the ReaxFF force field. The results show that water does dissociate to form hydroxyl groups. We have analyzed the water dissociation mechanism, as well as the changes in the structure and water affinity of the C-S-H matrix and water polarization, comparing the results with the behavior of water in a defective zeolite. Finally, we establish a relationship between water dissociation in C-S-H gel and the increase of hardness due to a transformation from a two- to a three-dimensional structure.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Two-dimensional spin liquid behaviour in the triangular-honeycomb antiferromagnet TbInO 3

Spin liquid ground states are predicted to arise within several distinct scenarios in condensed matter physics. The observation of these disordered magnetic states is particularly pervasive among a class of materials known as frustrated magnets, in which the competition between various magnetic exchange interactions prevents the system from adopting long-range magnetic order at low temperatures. Spin liquids continue to be of great interest due to their exotic nature and the possibility that they may support fractionalized excitations, such as Majorana fermions. Systems that allow for such phenomena are not only fascinating from a fundamental perspective but may also be practically significant in future technologies based on quantum computation. Here we show that the underlying antiferromagnetic sublattice in TbInO 3 can undergo a crystal field-induced distortion of its buckled triangular arrangement to one based on a honeycomb. The absence of a conventional magnetic ordering transition at the lowest measurable temperatures indicates that another critical mechanism must govern in the ground-state selection of TbInO 3 . Here, we suggest that anisotropic exchange interactions—mediated through strong spin–orbit coupling on the emergent honeycomb lattice of TbInO 3 —give rise to a highly frustrated spin liquid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Ge{sub 1−x−y}Si{sub x}Sn{sub y} light emitting diodes on silicon for mid-infrared photonic applications

This paper reports initial the demonstration of prototype Ge{sub 1−x−y}Si{sub x}Sn{sub y} light emitting diodes with distinct direct and indirect edges and high quality I-V characteristics. The devices are fabricated on Si (100) wafers in heterostructure pin geometry [n-Ge/i-Ge{sub 1−x−y}Si{sub x}Sn{sub y}/p-Ge(Sn/Si)] using ultra low-temperature (T < 300 °C) depositions of the highly reactive chemical sources Si{sub 4}H{sub 10}, Ge{sub 4}H{sub 10}, Ge{sub 3}H{sub 8}, and SnD{sub 4}. The Sn content in the i-Ge{sub 1−x−y}Si{sub x}Sn{sub y} layer was varied from ∼3.5% to 11%, while the Si content was kept constant near 3%. The Si/Sn amounts in the p-layer were selected to mitigate the lattice mismatch so that the top interface grows defect-free, thereby reducing the deleterious effects of mismatch-induced dislocations on the optical/electrical properties. The spectral responsivity plots of the devices reveal sharp and well-defined absorption edges that systematically red-shift in the mid-IR from 1750 to 2100 nm with increasing Sn content from 3.5% to 11%. The electroluminescence spectra reveal strong direct-gap emission peaks and weak lower energy shoulders attributed to indirect gaps. Both peaks in a given spectrum red-shift with increasing Sn content and their separation decreases as the material approaches direct gap conditions in analogy with binary Ge{sub 1−y}Sn{sub y} counterparts. These findings-combined with the enhanced thermal stability of Ge{sub 1−x−y}Si{sub x}Sn{sub y} relative to Ge{sub 1−y}Sn{sub y} and the observation that ternary alloy disorder does not adversely affect the emission properties—indicate that Ge{sub 1−x−y}Si{sub x}Sn{sub y} may represent a practical target system for future generations of group-IV light sources on Si.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Microemulsions in the driven Widom-Rowlinson lattice gas

An investigation of the two-dimensional Widom-Rowlinson lattice gas under an applied drive uncovered a remarkable nonequilibrium steady state in which uniform stripes (reminiscent of an equilibrium lamellar phase) form perpendicular to the drive direction [R. Dickman and R. K. P. Zia, Phys. Rev. E 97, 062126 (2018)]. Here we study this model at low particle densities in two and three dimensions, where we find a disordered phase with a characteristic length scale (a “microemulsion”) along the drive direction. Further we develop a continuum theory of this disordered phase to derive a coarse-grained field-theoretic action for the nonequilibrium dynamics. The action has the form of two coupled driven diffusive systems with different characteristic velocities, generated by an interplay between the particle repulsion and the drive. We then show how fluctuation corrections in the field theory may generate the characteristic features of the microemulsion phase, including a peak in the static structure factor corresponding to the characteristic length scale. This work lays the foundation for understanding the stripe phenomenon more generally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Electrical Conductivity through a Single Atomic Step Measured with the Proximity-Induced Superconducting Pair Correlation

Local disordered nanostructures in an atomically thick metallic layer on a semiconducting substrate play significant and decisive roles in transport properties of two-dimensional (2D) conductive systems. We measured the electrical conductivity through a step of monoatomic height in a truly microscopic manner by using as a signal the superconducting pair correlation induced by the proximity effect. The transport property across a step of a one-monolayer Pb surface metallic phase, formed on a Si(111) substrate, was evaluated by inducing the pair correlation around the local defect and measuring its response, i.e., the reduced density of states at the Fermi energy using scanning tunneling microscopy. We found that the step resistance has a significant contribution to the total resistance on a nominally flat surface. Our study also revealed that steps in the 2D metallic layer terminate the propagation of the pair correlation. Furthermore, superconductivity is enhanced between the first surface step and the superconductor–normal-metal interface by reflectionless tunneling when the step is located within a coherence length.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Scattering mechanisms in state-of-the-art GaAs/AlGaAs quantum wells

Motivated by recent breakthroughs in molecular beam epitaxy of GaAs/AlGaAs quantum wells, we examine contributions to mobility and quantum mobility from various scattering mechanisms and their dependencies on the electron density. Here we find that at lower electron densities, n e ≲ 1 x 10 11 cm -2 , both transport and quantum mobility are limited by unintentional background impurities and follow a power-law dependence, ∝ n$^{α}_{e}$, with α ≈ 0.85. Our predictions for quantum mobility are in reasonable agreement with an estimate obtained from the resistivity at filling factor ν = 1/2 in a sample of Y. J. Chung et al. with n e = 1 x 10 11 cm -2 . Consideration of other scattering mechanisms indicates that interface roughness (remote donors) is likely a limiting factor of transport (quantum) mobility at higher electron densities. Future measurements of quantum mobility should yield information on the distribution of background impurities in GaAs and AlGaAs.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Above 400-K robust perpendicular ferromagnetic phase in a topological insulator

Here, the quantum anomalous Hall effect (QAHE) that emerges under broken time-reversal symmetry in topological insulators (TIs) exhibits many fascinating physical properties for potential applications in nanoelectronics and spintronics. However, in transition metal–doped TIs, the only experimentally demonstrated QAHE system to date, the QAHE is lost at practically relevant temperatures. This constraint is imposed by the relatively low Curie temperature ( T c ) and inherent spin disorder associated with the random magnetic dopants. We demonstrate drastically enhanced T c by exchange coupling TIs to Tm 3 Fe 5 O 12 , a high- T c magnetic insulator with perpendicular magnetic anisotropy. Signatures showing that the TI surface states acquire robust ferromagnetism are revealed by distinct squared anomalous Hall hysteresis loops at 400 K. Point-contact Andreev reflection spectroscopy confirms that the TI surface is spin-polarized. The greatly enhanced T c , absence of spin disorder, and perpendicular anisotropy are all essential to the occurrence of the QAHE at high temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Negative Thermal Expansion Near the Precipice of Structural Stability in Open Perovskites

Negative thermal expansion (NTE) describes the anomalous propensity of materials to shrink when heated. Since its discovery, the NTE effect has been found in a wide variety of materials with an array of magnetic, electronic and structural properties. In some cases, the NTE originates from phase competition arising from the electronic or magnetic degrees of freedom but we here focus on a particular class of NTE which originates from intrinsic dynamical origins related to the lattice degrees of freedom, a property we term structural negative thermal expansion (SNTE). Here we review some select cases of NTE which strictly arise from anharmonic phonon dynamics, with a focus on open perovskite lattices. We find that NTE is often present close in proximity to competing structural phases, with structural phase transition lines terminating near T =0 K yielding the most prominent displays of the SNTE effect. We further provide a theoretical model to make precise the proposed relationship among the signature behavior of SNTE, the proximity of these systems to structural quantum phase transitions and the effects of phase fluctuations near these unique regions of the structural phase diagram. Thus, the effects of compositional disorder on NTE and structural phase stability in perovskites are discussed.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Motor activity under weightless conditions

The material presented on the motor activity under weightless conditions (brief and long) leads to the conclusion that it is not significantly disrupted, if those being examined are secured at the workplaces. Some discoordination of movement, moderately expressed disruption of the precision of reproduction of assigned muscular forces, etc., were observed. Motor disorders decrease significantly in proportion to the length of stay under weightless conditions. This apparently takes place, as a consequence of formation of a new functional system, adequate to the conditions of weightlessness. Tests on intact and labyrinthectomized animals have demonstrated that signaling from the inner ear receptors is superfluous in weightlessness, since it promotes the onset of disruptions in the combined work of the position analyzers.

Kasyan, I. I.↗
NASA NTRS2013

Psychophysiology of Spaceflight and Aviation

In space, the absence of gravity alone causes unique physiological stress. Significant biomedical changes, across multiple organ systems, such as body fluid redistribution, diminished musculoskeletal strength, changes in cardiac function and sensorimotor control have been reported. The time course of development of these disorders and severity of symptoms experienced by individuals varies widely. Space motion sickness (SMS) is an example of maladaptation to microgravity, which occurs early in the mission and can have profound effects on physical health and crew performance. Disturbances in sleep quality, perception, emotional equilibrium and mood have also been reported, with impact to health and performance varying widely across individuals. And lastly, post-flight orthostatic intolerance, low blood pressure experienced after returning to Earth, is also of serious concern. Both the Russian and American space programs have a varied list of human errors and mistakes, which adversely impacted mission goals. Continued probability of human exposure to microgravity for extended time periods provides a rationale for the study of the effects of stress. The primary focus of this research group is directed toward examining individual differences in: (a) prediction of susceptibility to these disorders, (b) assessment of symptom severity, (c) evaluation of the effectiveness of countermeasures, and (d) developing and testing a physiological training method, Autogenic-Feedback Training Exercise (AFTE) as a countermeasure with multiple applications. The present paper reports on the results of a series of human flight experiments with AFTE aboard the Space Shuttle and Mir Space Station, and during emergency flight scenarios on Earth.

Cowings, Patricia↗