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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 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Unexpected Phenomenology in Particle-Based Ice Absent in Magnetic Spin Ice

While particle-based ices are often considered essentially equivalent to magnet-based spin ices, the two differ essentially in frustration and energetics. Here, we show that at equilibrium particle-based ices correspond exactly to spin ices coupled to a background field. In trivial geometries, such a field has no effect, and the two systems are indeed thermodynamically equivalent. In other cases, however, the field controls a richer phenomenology, absent in magnetic ices, and still largely unexplored: ice rule fragility, topological charge transfer, radial polarization, decimation induced disorder, and glassiness.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Observation of a prethermal discrete time crystal

Extending the framework of statistical physics to the nonequilibrium setting has led to the discovery of previously unidentified phases of matter, often catalyzed by periodic driving. However, preventing the runaway heating that is associated with driving a strongly interacting quantum system remains a challenge in the investigation of these newly discovered phases. In this work, we utilize a trapped-ion quantum simulator to observe the signatures of a nonequilibrium driven phase without disorder—the prethermal discrete time crystal. Here, the heating problem is circumvented not by disorder-induced many-body localization, but rather by high-frequency driving, which leads to an expansive time window where nonequilibrium phases can emerge. Floquet prethermalization is thus presented as a general strategy for creating, stabilizing, and studying intrinsically out-of-equilibrium phases of matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Smart Matrix Development for Direct Carbonate Fuel Cell

FCE’s (FuelCell Energy, Inc.) SureSourceTM products based on high-temperature internal-reforming direct carbonate fuel cell (DFC®) technology are striving to meet growing worldwide demand for high-efficiency ultra-clean power for on-site electric and combined heat and power (CHP) generation. It promises ~20% higher energy conversion efficiency than existing technologies and its large-scale deployment would help to reduce GHG (Green House Gas) emission. In this program, FCE, teamed with University of Connecticut (UConn) and Illinois Institute of Technology (IIT), successfully developed an innovative electrolyte matrix (dubbed smart matrix since it promises higher power output, longer service life, and cost reduction gains concurrently) to enable the products to worldwide deployment. The electrolyte membrane (matrix) holds a very important key to fulfill these promises. The matrix, a porous microstructure consisting mainly of ultra-fine sub-micron α-LiAlO 2 powders sandwiched between two electrodes, immobilizes liquid electrolyte, isolates fuel from oxidant and facilitates ionic transport. However, faster coarsening of α-LiAlO 2 at the reducing anode side lowers capillary electrolyte-retention and eventually leads to matrix drying, limiting stack service life. This program, spanning over 3.5 years, successfully developed a high-yield cost-effective commercial-ready smart matrix with robust and stable fine-pore microstructure to enable the SureSource plants meeting DOE 2020 targets for CHP distributed generation fuel cell systems. Fundamental coarsening mechanism was established by investigating in detail the effects of electrolyte chemistry, powder morphology, powder purity, electrolyte chemistry, gas atmosphere and temperature. More stable powders with higher crystallinity, less surface disorder, less metastable impurities, less agglomeration and more uniform particle-size distribution have improved stability. FCE devised an innovative cost-effective additive approach to disrupt the fundamental coarsening process to enhance stability. The smart matrix design was validated in numerous long-term accelerated single cells and several 30kW technology stacks, many operated for >5,000 hours. Manufacturing process was successfully optimized to produce high-yield full-area (1 m 2 ) product-size smart matrices. Field deployment has been initiated. Successful development of this innovative smart matrix enables a quantum jump in useful life (100%) and power output (>20%). These improvements may project to >20% lower COE (Cost of Electricity) making the SureSource highly competitive with U.S. grid electricity cost leading to large-scale deployment, realizing the U.S. Government’s energy, environment, and economic agenda.

03 NATURAL GAS↗
DOE OSTI2025

Interface Nucleus Templating of Modular Intermetallic Morphologies: Chemical Pressure Complementarity, Columnar Domains, and Complex Disorder in Y 13 Ag 42.7 Zn 29.7

One element of the diversity of intermetallic phases is the formation of complex structures from the assembly of fragments of simpler structures. Recently, we devised the Interface Nuclear Approach as a model for understanding such modular arrangements, in which the intergrowth of different structures is driven by chemical pressure (CP) relief at shared motifs at the domain interfaces, referred to as interface nuclei. In this Article, we present the synthesis, crystal structure, and CP analysis of a new compound that expands on this theme, Y 13 Ag 42.7 Zn 29.7 . Its hexagonal structure contains interpenetrating domains based on the CaPd 5+x and EuMg 5 types. The CaPd 5+x -based regions are reminiscent of the lamellar intergrowth structures previously observed in the Y−Ag−Zn system. In Y 13 Ag 42.7 Zn 29.7 , however, the domains have a different morphology, forming columns that adopt a hexagonal rod-packing. The geometrical features of the remaining spaces are assigned, using the program GrowDomain, to the cores of trigonal units of the EuMg 5 type, while layers of disordered atoms occur at heights along z where the parent structures are mismatched. At the CaPd 5+x -type/EuMg 5 -type interfaces, simple interface nucleus motifs with strong CP-complementarity can be identified, while their distribution within the parent structures supports the notion of templated architectures in modular intermetallics.

Chemical structure↗
DOE OSTI2022

Unconventional short-range structural fluctuations in cuprate superconductors

Abstract The interplay between structural and electronic degrees of freedom in complex materials is the subject of extensive debate in physics and materials science. Particularly interesting questions pertain to the nature and extent of pre-transitional short-range order in diverse systems ranging from shape-memory alloys to unconventional superconductors, and how this microstructure affects macroscopic properties. Here we use neutron and X-ray diffuse scattering to uncover universal structural fluctuations in La 2-x Sr x CuO 4 and Tl 2 Ba 2 CuO 6+δ , two cuprate superconductors with distinct point disorder effects and with optimal superconducting transition temperatures that differ by more than a factor of two. The fluctuations are present in wide doping and temperature ranges, including compositions that maintain high average structural symmetry, and they exhibit unusual, yet simple scaling behaviour. The scaling regime is robust and universal, similar to the well-known critical fluctuations close to second-order phase transitions, but with a distinctly different physical origin. We relate this behaviour to pre-transitional phenomena in a broad class of systems with structural and magnetic transitions, and propose an explanation based on rare structural fluctuations caused by intrinsic nanoscale inhomogeneity. We also uncover parallels with superconducting fluctuations, which indicates that the underlying inhomogeneity plays an important role in cuprate physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Quantum Many-Body Effects in Defective Transition-Metal-Oxide Superlattices

Strong electronic correlations, interfaces, and defects, and disorder each individually challenge the theoretical methods for predictions of materials properties. These challenges are all simultaneously present in complex transition-metal-oxide interfaces and superlattices, which are known to exhibit unique and unusual properties caused by multiple coupled degrees of freedom and strong electronic correlations. Here we show that ab initio quantum Monte Carlo (QMC) solutions of the many-electron problem are now possible for the full complexity of these systems. Within a single nonempirical theoretical approach, we unambiguously establish the site-specific stability of oxygen vacancies in the (LaFeO 3 ) 2 /(SrFeO 3 ) superlattice, accounting for experimental data, and predict their migration pathways. Further, QMC calculations are now capable of playing a major role in the elucidation of many-body phenomena in complex oxides previously out of reach of first-principles theories.

Approximation↗
DOE OSTI2022

Quantifying the degree of disorder and associated phenomena in materials through zentropy: Illustrated with Invar Fe 3 Pt

Disorder exists in all materials at finite temperatures, implicating that the degree of disorder (ƒ DoD ) is a key parameter to tailor macroscopic functionalities of materials. Here, in this work, we propose to quantify ƒ DoD as a function of temperature using properties such as configurational entropy predicted by zentropy – a theory to represent total entropy of a system via a nested formula through the integration of quantum mechanics and statistical mechanics. Taking Invar Fe 3 Pt as an example through first-principles based calculations from 0 K to finite temperatures, we demonstrate the capability of the present approach in predicting ƒ DoD and associated phenomena in Fe 3 Pt such as Curie temperature and negative thermal expansion, showing a good agreement with experimental data.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Resolving phase stability in the Ti-O binary with first-principles statistical mechanics methods

The Ti-O system consists of a multitude of stable and metastable oxides that are used in wide ranging applications. In this work we investigate phase stability in the Ti-O binary from first principles. We perform a systematic search for ground state structures as a function of oxygen concentration by considering oxygen-vacancy and/or titanium-vacancy orderings over four parent crystal structures: (i) hcp Ti, (ii) ω-Ti, (iii) rocksalt, and (iv) hcp oxygen containing interstitial titanium. We explore phase stability at finite temperature using cluster expansion Hamiltonians and Monte Carlo simulations. The calculations predict a high oxygen solubility in hcp Ti and the stability of suboxide phases that undergo order-disorder transitions upon heating. Vacancy ordered rocksalt phases are also predicted at low temperature that disorder to form an extended solid solution at high temperatures. Predicted stable and metastable phase diagrams are qualitatively consistent with experimental observations, however, important discrepancies are revealed between first-principles density functional theory predictions of phase stability and the current understanding of phase stability in this system.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Influence of Charge Fraction on the Phase Behavior of Symmetric Single-Ion Conducting Diblock Copolymers

A series of symmetric poly[(oligo(ethylene glycol) methyl ether methacrylate-co-oligo(ethylene glycol) propyl sodium sulfonate methacrylate)]-block-polystyrene (PsOEGMA-PS) diblock copolymers were synthesized as a model system to probe the effect of charge fraction on the phase behavior of charged-neutral single-ion conducting diblock copolymers. Small-angle X-ray scattering (SAXS) experiments showed that increasing the charge fraction does not alter the ordered phase morphology (lamellar) but increases the order–disorder transition temperature (T ODT ) significantly. Additionally, the effective Flory–Huggins interaction parameter (χ eff ) was found to increase linearly with the charge fraction, similar to the case of conventional salt-doped diblock copolymers. This indicates that the effect of counterion solvation, attributed to the significant mismatch between the dielectric constant of each block, provides the dominant effect in tuning the phase behavior of this charged diblock copolymer. Lastly, we therefore infer that electrostatic cohesion (local charge ordering induced by Coulombic interactions), which is predicted to suppress microphase separation and lead to asymmetric phase diagrams, only plays a minor role in this model system.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Solids between the mechanical extremes of order and disorder

For over a century, physicists have described real solids in terms of perturbations about perfect crystalline order. Such an approach takes us only so far: a glass, another ubiquitous form of rigid matter, cannot be described in any meaningful sense as a defected crystal. Is there an opposite extreme to a crystal—a solid with complete disorder—that forms an alternative starting point for understanding real materials? Here, we argue that the solid comprising particles with finite-ranged interactions at the jamming transition constitutes such a limit. It has been shown that the physics associated with this transition can be extended to interactions that are long ranged. We demonstrate that jamming physics is not restricted to amorphous systems, but dominates the behaviour of solids with surprisingly high order. Just as the free-electron and tight-binding models represent two idealized cases from which to understand electronic structure, we identify two extreme limits of mechanical behaviour. Thus, the physics of jamming can be set side by side with the physics of crystals to provide an organizing structure for understanding the mechanical properties of solids over the entire spectrum of disorder.

Order↗
NASA NTRS1999

Circadian and sleep-dependent regulation of hormone release in humans

Daily oscillations characterize the release of nearly every hormone. The circadian pacemaker, located in the suprachiasmatic nucleus of the hypothalamus, generates circadian, approximately 24-hour rhythms in many physiologic functions. However, the observed hormonal oscillations do not simply reflect the output of this internal clock. Instead, daily hormonal profiles are the product of a complex interaction between the output of the circadian pacemaker, periodic changes in behavior, light exposure, neuroendocrine feedback mechanisms, gender, age, and the timing of sleep and wakefulness. The interaction of these factors can affect hormonal secretory pulse frequency and amplitude, with each endocrine system differentially affected by these factors. This chapter examines recent advances in understanding the effects on endocrine rhythms of a number of these factors. Sleep exerts a profound effect on endocrine secretion. Sleep is a dynamic process that is characterized by periodic changes in electrophysiologic activity. These electrophysiologic changes, which are used to mark the state and depth of sleep, are associated with periodic, short-term variations in hormonal levels. The secretion of hormones such as renin and human growth hormone are strongly influenced by sleep or wake state, while melatonin and cortisol levels are relatively unaffected by sleep or wake state. In addition, sleep is associated with changes in posture, behavior, and light exposure, each of which is known to affect endocrine secretion. Furthermore, the tight concordance of habitual sleep and wake times with certain circadian phases has made it difficult to distinguish sleep and circadian effects on these hormones. Specific protocols, designed to extract circadian and sleep information semi-independently, have been developed and have yielded important insights into the effects of these regulatory processes. These results may help to account for changes in endocrine rhythms observed in circadian rhythm sleep disorders, including the dyssomnia of shift work and visual impairment. Yet to be fully investigated are the interactions of these factors with age and gender. Characterization of the factors governing hormone secretion is critical to understanding the temporal regulation of endocrine systems and presents many exciting areas for future research.

Non-NASA Center↗
DOE OSTI2012

Pressure-induced phase transition on K{sub 2}MoO{sub 4}: A Raman scattering study and ab initio calculations

This work reports high pressure Raman scattering results on dipotassium molybdate (K{sub 2}MoO{sub 4}). The effects of hydrostatic pressure on the vibrational properties of K{sub 2}MoO{sub 4} has been investigated in the pressure range from 0.5 to 7.3 GPa. This study also indicates that K{sub 2}MoO{sub 4} crystals exhibit a pressure-induced first-order phase transition at about 2.2 GPa from monoclinic to an unknown symmetry. Calculaions based on density-functional theory (DFT) unveiled the structural changes undergone by the K{sub 2}MoO{sub 4} system under hydrostatic pressure. The phase transition is connected with the increase of the polyhedral KO{sub 6} distortion due to an increased anionic interaction as volume decrease, therefore leading to tiltings and/or rotations of the MoO{sub 4} tetrahedra. The consequence of such tiltings and/or rotations of the MoO{sub 4} tetrahedra is to increase the disorder of these units. The high-pressure phase transforms directly into the ambient-pressure phase as pressure is released. - Graphical Abstract: Dipotassium molybdate (K{sub 2}MoO{sub 4}) belongs to the class of single molybdates and tungstates with a general composition of the A{sub 2}MO{sub 4} (A=Li, Na, K, Rb, Cs; {Mu}=Mo, W). At room temperature and ambient pressure, the crystal of K{sub 2}MoO{sub 4} is monoclinic and it belongs to the C2/m (C{sub 2h}{sup 3}) space group. This material is attracting a considerable attention due to its interesting structural and thermodynamic properties. This work reports a high pressure study on this system. Highlights: Black-Right-Pointing-Pointer We reports high pressure Raman scattering results on dipotassium molybdate. Black-Right-Pointing-Pointer Our study indicates a pressure-induced first-order phase transition at around 2.16 GPa. Black-Right-Pointing-Pointer DFT calculations indicate that phase transition is connected with the increase of KO{sub 6} distortion. Black-Right-Pointing-Pointer Tiltings and/or rotations of the MoO{sub 4} tetrahedra are related to increased disorder.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Emergent reduced dimensionality by vertex frustration in artificial spin ice

Reducing the dimensionality of a physical system can have a profound effect on its properties, as in the ordering of low-dimensional magnetic materials, phonon dispersion in mercury chain salts, sliding phases, and the electronic states of graphene. Here we explore the emergence of quasi-one-dimensional behaviour in two-dimensional artificial spin ice, a class of lithographically fabricated nanomagnet arrays used to study geometrical frustration. We extend the implementation of artificial spin ice by fabricating a new array geometry, the so-called tetris lattice. We demonstrate that the ground state of the tetris lattice consists of alternating ordered and disordered bands of nanomagnetic moments. The disordered bands can be mapped onto an emergent thermal one-dimensional Ising model. Furthermore, we show that the level of degeneracy associated with these bands dictates the susceptibility of island moments to thermally induced reversals, thus establishing that vertex frustration can reduce the relevant dimensionality of physical behaviour in a magnetic system.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Integrated photonic encoder for low power and high-speed image processing

Abstract Modern lens designs are capable of resolving greater than 10 gigapixels, while advances in camera frame-rate and hyperspectral imaging have made data acquisition rates of Terapixel/second a real possibility. The main bottlenecks preventing such high data-rate systems are power consumption and data storage. In this work, we show that analog photonic encoders could address this challenge, enabling high-speed image compression using orders-of-magnitude lower power than digital electronics. Our approach relies on a silicon-photonics front-end to compress raw image data, foregoing energy-intensive image conditioning and reducing data storage requirements. The compression scheme uses a passive disordered photonic structure to perform kernel-type random projections of the raw image data with minimal power consumption and low latency. A back-end neural network can then reconstruct the original images with structural similarity exceeding 90%. This scheme has the potential to process data streams exceeding Terapixel/second using less than 100 fJ/pixel, providing a path to ultra-high-resolution data and image acquisition systems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

A phase width for CaGaSn. Crystal structure of mixed intermetallic Ca{sub 4}Ga{sub 4+x}Sn{sub 4−x} and SmGa{sub x}Sn{sub 3−x}, stability, geometry and electronic structure

X-ray single-crystal structure has been established for new compositions in intermetallic systems of tin and gallium. Crystals were successfully obtained in alloys prepared from elements. The structure of SmGaSn{sub 2} (cubic Pm3̄m, a=4.5778(8) Å, Z=1, R1=0.012) is described with atomic disorder at all Sn/Ga positions and the structure of Ca{sub 4}Ga{sub 4.9}Sn{sub 3.1} (hexagonal, P6{sub 3}/mmc, a=4.2233(9), c=17.601(7) Å, Z=1, R1=0.062) raises an interesting question about existence of a composition domain for CaGaSn. Finally, Ca{sub 4}Ga{sub 4.9}Sn{sub 3.1} should be considered as a particular composition of Ca{sub 4}Ga{sub 4+x}Sn{sub 4−x}, a compound assumed to exist in the range x ~ 0−1. Partial atomic ordering characterizes the Sn/Ga puckered layers of hexagons whose geometries are analyzed and discussed comparatively with analogous arrangements in AlB{sub 2} related hexagonal compounds. The study is supported by rigid band model and DFT calculations performed for different experimental and hypothetic arrangements. - Graphical abstract: A phase width for Ca{sub 4}Ga{sub 4+x}Sn{sub 4−x} belonging to the hexagonal YPtAs structure-type. - Highlights: • Single crystals of mixed tin gallium ternary intermetallics were obtained. • Partial ordering at metal sites and phase width are evidenced for Ca{sub 4}Ga{sub 4+x}Sn{sub 4−x}. • Layer deviation to flatness is studied comparatively with related structures. • Geometry and stability analyses based on DFT calculations are provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Long-range interacting systems and dynamical phase transitions

We briefly review the derivation of the Vlasov equation, which is a convenient approximation for the description of the transport properties of long-range interacting systems. We then point out that the presence of an external source of noise, like for instance a heat bath, induces dynamical phase transitions from ordered non-equilibrium Vlasov-stable states to disordered ones.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Disorder from order among anisotropic next-nearest-neighbor Ising spin chains in SrHo 2 O 4

In this study, we describe why Ising spin chains with competing interactions in SrHo 2 O 4 segregate into ordered and disordered ensembles at low temperatures (T). Using elastic neutron scattering, magnetization, and specific heat measurements, the two distinct spin chains are inferred to have Néel (↑↓↑↓) and double-Néel (↑↑↓↓) ground states, respectively. Below T N = 0.68(2)K, the Néel chains develop three-dimensional long range order (LRO), which arrests further thermal equilibration of the double-Néel chains so they remain in a disordered incommensurate state for T below T S = 0.52(2)K. SrHo 2 O 4 distills an important feature of incommensurate low dimensional magnetism: kinetically trapped topological defects in a quasi–d–dimensional spin system can preclude order in d + 1 dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Theory of thermal conductivity in the disordered electron liquid

We study thermal conductivity in the disordered two-dimensional electron liquid in the presence of long-range Coulomb interactions. We describe a microscopic analysis of the problem using the partition function defined on the Keldysh contour as a starting point. We extend the renormalization group (RG) analysis developed for thermal transport in the disordered Fermi liquid and include scattering processes induced by the long-range Coulomb interaction in the sub-temperature energy range. For the thermal conductivity, unlike for the electrical conductivity, these scattering processes yield a logarithmic correction that may compete with the RG corrections. The interest in this correction arises from the fact that it violates the Wiedemann–Franz law. We checked that the sub-temperature correction to the thermal conductivity is not modified either by the inclusion of Fermi liquid interaction amplitudes or as a result of the RG flow. We therefore expect that the answer obtained for this correction is final. We use the theory to describe thermal transport on the metallic side of the metal–insulator transition in Si MOSFETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗