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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS1997

Nonlinear Dynamic Analysis of Disordered Bladed-Disk Assemblies

In a effort to address current needs for efficient, air propulsion systems, we have developed some new analytical predictive tools for understanding and alleviating aircraft engine instabilities which have led to accelerated high cycle fatigue and catastrophic failures of these machines during flight. A frequent cause of failure in Jets engines is excessive resonant vibrations and stall flutter instabilities. The likelihood of these phenomena is reduced when designers employ the analytical models we have developed. These prediction models will ultimately increase the nation's competitiveness in producing high performance Jets engines with enhanced operability, energy economy, and safety. The objectives of our current threads of research in the final year are directed along two lines. First, we want to improve the current state of blade stress and aeromechanical reduced-ordered modeling of high bypass engine fans, Specifically, a new reduced-order iterative redesign tool for passively controlling the mechanical authority of shroudless, wide chord, laminated composite transonic bypass engine fans has been developed. Second, we aim to advance current understanding of aeromechanical feedback control of dynamic flow instabilities in axial flow compressors. A systematic theoretical evaluation of several approaches to aeromechanical feedback control of rotating stall in axial compressors has been conducted. Attached are abstracts of two .papers under preparation for the 1998 ASME Turbo Expo in Stockholm, Sweden sponsored under Grant No. NAG3-1571. Our goals during the final year under Grant No. NAG3-1571 is to enhance NASA's capabilities of forced response of turbomachines (such as NASA FREPS). We with continue our development of the reduced-ordered, three-dimensional component synthesis models for aeromechanical evaluation of integrated bladeddisk assemblies (i.e., the disk, non-identical bladeing etc.). We will complete our development of component systems design optimization strategies for specified vibratory stresses and increased fatigue life prediction of assembly components, and for specified frequency margins on the Campbell diagrams of turbomachines. Finally, we will integrate the developed codes with NASA's turbomachinery aeromechanics prediction capability (such as NASA FREPS).

McGee, Oliver G., III↗
DOE OSTI2012

Milling induces disorder in crystalline griseofulvin and order in its amorphous counterpart

This study investigates two apparently similar thermal signatures, shaped as bimodal exotherms, observed when either the crystalline or the amorphous from of the drug are subjected to milling. Crystalline griseofulvin was cryomilled and the (quenched-melt) amorphous form was subjected to either cryomilling or grinding. The thermal and surface properties of the resulting samples were analyzed using differential scanning calorimetry (DSC) and surface energy analysis. After milling, both the crystalline and the amorphous material revealed visually similar bimodal exothermic events when the heating rate was 20 C min{sup -1}. Under different heating rates, the pair of DSC peaks for the bimodal exotherm of each material behaved entirely different from each other. The two peaks of the bimodal event, as well as the glass transition, can be kinetically resolved for the ground amorphous form using standard mode DSC. In contrast, similar analysis was unable to resolve the bimodal exotherm or a glass transition in the case of the cryomilled crystals. Furthermore, cryomilled crystals do not exhibit a glass transition even when analyzed using modulated DSC. Synchrotron sourced X-ray analysis revealed that grinding the amorphous material results in the nucleation and growth of the crystalline form. Milling thus induces disorder in the crystals of griseofulvin but induces order in the amorphous form of the drug. The surface of the two milled systems consistently exhibited different energetics under a wide range of relative humidity conditions. These findings suggest that cryomilling induces both bulk and surface disorder, specifically, a certain level of dislocations on the crystal. In contrast, grinding the amorphous material lowers the activation energy for crystal formation, inducing nuclei formation and growth throughout the amorphous matrix.

58 GEOSCIENCES↗
DOE OSTI2024

Unveiling a Family of Dimerized Quantum Magnets, Conventional Antiferromagnets, and Nonmagnets in Ternary Metal Borides

Dimerized quantum magnets are exotic crystalline materials where Bose–Einstein condensation of magnetic excitations can happen. However, known dimerized quantum magnets are limited to only a few oxides and halides. Here, we unveil 9 dimerized quantum magnets and 11 conventional antiferromagnets in ternary metal borides MTB 4 (M = Sc, Y, La, Ce, Lu, Mg, Ca, and Al; T = V, Cr, Mn, Fe, Co, and Ni), where T atoms are arranged in structural dimers. Quantum magnetism in these compounds is dominated by strong antiferromagnetic (AFM) interactions between Cr (Cr and Mn for M = Mg and Ca) atoms within the dimers, with much weaker interactions between the dimers. These systems are proposed to be close to a quantum critical point between a disordered singlet spin-dimer phase, with a spin gap, and the ordered conventional Néel AFM phase. They greatly enrich the materials inventory that allows investigations of the spin-gap phase. Conventional antiferromagnetism in these compounds is dominated by ferromagnetic Mn (Fe for M = Mg and Ca) interactions within the dimers. The predicted stable and nonmagnetic (NM) YFeB 4 phase is synthesized and characterized, providing a scarce candidate to study Fe dimers and Fe ladders in borides. The identified quantum, conventional, and NM systems provide a platform with abundant possibilities to tune the magnetic exchange coupling by doping and study the unconventional quantum phase transition and conventional magnetic transitions. Finally, this work opens new avenues for studying novel magnetism in borides arising from spin dimers and establishes a theoretical workflow for future searches for dimerized quantum magnets in other families of materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Absence of strong localization at low conductivity in the topological surface state of low-disorder Sb 2 Te 3

We present low-temperature transport measurements of a gate-tunable thin-film topological insulator system that features high mobility and low carrier density. Upon gate tuning to a regime around the charge neutrality point, we infer an absence of strong localization even at conductivities well below e 2 /h, where two-dimensional electron systems should conventionally scale to an insulating state. Oddly, in this regime the localization coherence peak lacks conventional temperature broadening, though its tails do change dramatically with temperature. As a result, using a model with electron-impurity scattering, we extract values for the disorder potential and the hybridization of the top and bottom surface states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Numerical Evidence for Many-Body Localization in Two and Three Dimensions

Disorder and interactions can lead to the breakdown of statistical mechanics in certain quantum systems, a phenomenon known as many-body localization (MBL). Much of the phenomenology of MBL emerges from the existence of localized-bits, or l-bits, a set of conserved quantities that are spatially localized and binary (i.e., possess only ±1 eigenvalues). While MBL and l-bits are known to exist in one-dimensional systems, their existence in dimensions greater than one is a key open question. To tackle this question, we develop an algorithm that can find approximate binary l-bits in arbitrary dimensions by adaptively generating a basis of operators in which to represent the l-bit. We use the algorithm to study four models: the one-, two-, and three-dimensional disordered Heisenberg models and the two-dimensional disordered hard-core Bose-Hubbard model. For all four of the models studied, our algorithm finds high-quality l-bits at large disorder strength and rapid qualitative changes in the distributions of l-bits in particular ranges of disorder strengths, suggesting the existence of MBL transitions. Furthermore, these transitions in the one-dimensional Heisenberg model and two-dimensional Bose-Hubbard model coincide well with past estimates of the critical disorder strengths in these models which further validates the evidence of MBL-like behavior in the other two and three-dimensional models we examine. In addition to finding MBL-like behavior in higher dimensions, our algorithm can be used to probe MBL in various geometries and dimensionality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Advanced sorbents for modular oxygen production for REMS gasifiers

Under a DOE funded effort, Thermosolv LLC has been developing a sorbent-based oxygen production technology for gasification and oxy-combustion applications. The sorbents utilize oxygen-storage properties of certain perovskites to (1) selectively adsorb oxygen at moderate temperature from compressed air and (2) release the adsorbed oxygen into a vacuum or a sweep gas such as CO2 and/or steam. Through cyclic operations of multiple sorbent beds such a process can be made continuous. Pressure drop across the sorbent bed and other similar design considerations dictate that the sorbent be in the form of a high surface-area-to-volume pellet and yet still possess sufficient crush strength and integrity. Process efficiency is determined by the sorption and desorption kinetics and sorbent capacity. Typical process involves cycle times in the order of 100 seconds, a time too short to fully utilize the full volume of the sorbent and the sorption capacity of the sorbent pellets. As a part of this project, Thermosolv LLC undertook the development of oxygen sorbents as a high-surface area supported sorbent on a light-weight inert support to (1) reduce the cost, (2) increase the productivity, and (3) reduce the overall weight of the reactor. Using a previously developed perovskite (LSCF 1991) with its well-characterized performance, composite sorbent pellets each consisting of an inert core coated by a thin layer of the functional perovskite material were produced. Several low-density, inexpensive inert solids supports in the 1/8”-1/4” size were selected to keep the pressure drop across the sorbent bed in the acceptable range. A number of commercial technologies including spray coating, dip coating, incipient impregnation of porous substrate followed by thermal annealing at various temperatures and duration were employed and tested to produce robust composite supported sorbent pellets. A sense of optimum coating thickness was developed by testing sorbent pellets of various increasing diameter pellets. LSCF-1991extrudates ranging in size from 1/32” to 3/16” were tested in a TGA and in a fixed-bed pressure swing test set-up for sorption/desorption cycles of interest. The data show that for the operational conditions of interest the coating thickness for a supported sorbent pellet needs to be approximately 1/32” (about 0.8 mm). Subsequent work thereby concentrated on developing composite pellets of various substrates, shapes and sizes with coating layer of about this size range. Candidate support materials were chosen based on cost, inertness, mechanical strength, thermal expansion and chemical stability with sorbent material, and in a size range to give an acceptable pressure drop in fixed-bad reactor configurations. Coating application methods used for application of the sorbent onto the support included precipitation, spray coating and dip coating from sorbent slurries and sol gels. For all coated supports where we could successfully apply a uniform coating of desired thickness with an acceptable handling performance in terms of exfoliation, TGA-based cyclic sorption/desorption testing was performed to determine cycling capacity of oxygen. Among nearly twenty different support materials tested, best adhesion performance was obtained from stainless saddle supports. In the bench-scale fixed-bad tests stainless steel saddle support composite pellets with a coating thickness in the 0.6 mm or so range, the composite sorbent pellet performance approached up to 95% of that of the 2 mm parent material pellets. In a parallel approach to reducing the cost of the sorbent, alternate sorbent formulations replacing/reducing the amount of cobalt in the LSCF family were also investigated. Successful formulations that could match the performance of LSCF 1991 were identified based on TGA cyclic tests as LSCF 1919 and LSF 1910. In the range of operational envelop of cycle times and other relevant process operating conditions, the reduced Co formulations showed comparable performance in the bench-scale fixed-bad cyclic operations. As a part of this project, we also attempted substitution of La and Sr with Ca and Ba, and Co with Mn, Ni and Cu with little success, but the overall project goal of reducing sorbent cost in terms of raw material and manufacturing expenses was successful.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Survival of itinerant excitations and quantum spin state transitions in YbMgGaO 4 with chemical disorder

A recent focus of quantum spin liquid (QSL) studies is how disorder/randomness in a QSL candidate affects its true magnetic ground state. The ultimate question is whether the QSL survives disorder or the disorder leads to a “spin-liquid-like” state, such as the proposed random-singlet (RS) state. Since disorder is a standard feature of most QSL candidates, this question represents a major challenge for QSL candidates. YbMgGaO 4 , a triangular lattice antiferromagnet with effective spin-1/2 Yb 3+ ions, is an ideal system to address this question, since it shows no long-range magnetic ordering with Mg/Ga site disorder. Despite the intensive study, it remains unresolved as to whether YbMgGaO 4 is a QSL or in the RS state. Here, through ultralow-temperature thermal conductivity and magnetic torque measurements, plus specific heat and DC magnetization data, we observed a residual κ 0 /T term and series of quantum spin state transitions in the zero temperature limit for YbMgGaO 4 . These observations strongly suggest that a QSL state with itinerant excitations and quantum spin fluctuations survives disorder in YbMgGaO 4 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Coexisting structural disorder and robust spin-polarization in half-metallic FeMnVAl

We report half-metallic ferromagnets (HMFs) are one of the most promising materials in the field of spintronics due to their unique band structure, consisting of one spin subband having metallic characteristics along with another subband with semiconductor-like behavior. In this work, we report the synthesis of a novel quaternary Heusler alloy—FeMnVAl—and we have studied the structural, magnetic, transport, and electronic properties complemented with first-principles calculations. Among different possible structurally ordered arrangements, the optimal structure is identified by theoretical energy minimization. The corresponding spin-polarized band-structure calculations indicate the presence of a half-metallic ferromagnetic ground state. A detailed and careful investigation of the x-ray diffraction data, Mössbauer spectra, and nuclear magnetic resonance spectra suggests the presence of site disorder between the Fe and Mn atoms in the stable ordered structure of the system. The magnetic susceptibility measurement clearly establishes a ferromagnetic-like transition below ~213 K. The Fe Mössbauer spectrometry measurements suggest that only the Mn spins could be responsible for the magnetic order, which is consistent with our theoretical calculation. Surprisingly, the density-functional-theory calculations reveal that the spin-polarization value is almost immunized (92.4% → 90.4%) from the Mn-Fe structural disorder, even when nonmagnetic Fe and moment-carrying Mn sites are entangled inseparably. The robustness of spin polarization and half-metallicity in the studied FeMnVAl compound comprising structural disorder is thus quite interesting and could provide a new direction to investigate and understand the exact role of disorders on spin polarization in this class of materials, beyond the available knowledge.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

An impurity-induced gap system as a quantum data bus for quantum state transfer

We introduce a tight-binding chain with a single impurity to act as a quantum data bus for perfect quantum state transfer. Our proposal is based on the weak coupling limit of the two outermost quantum dots to the data bus, which is a gapped system induced by the impurity. By connecting two quantum dots to two sites of the data bus, the system can accomplish a high-fidelity and long-distance quantum state transfer. Numerical simulations for finite system show that the numerical and analytical results of the effective coupling strength agree well with each other. Moreover, we study the robustness of this quantum communication protocol in the presence of disorder in the couplings between the nearest-neighbor quantum dots. We find that the gap of the system plays an important role in robust quantum state transfer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Disorder-induced spin-cluster magnetism in a doped kagome spin liquid candidate

The search for new quantum spin liquid materials relies on systems with strong frustration such as spins on an ideal kagome lattice. However, lattice imperfections can have substantial effects which are as yet not well understood. In recent work, the two-dimensional kagome system YCu 3 ⁢(OH) 6 ⁢[(Cl 𝑥 ⁢Br (1−𝑥) ) 3−𝑦 ⁢(OH) 𝑦 ] has emerged as a leading candidate hosting a Dirac spin liquid which appears to survive at least for 𝑥 < 0.4, associated with alternating-bond-hexagon (ABH) disorder. Here in magnetic samples with 𝑥 = 0.58, 𝑦 = 0.1 we report unusual in-plane ferromagnetic canting (FM) of the in-plane antiferromagnet (AFM), with an unusually wide regime of short-ranged order, and propose theoretical models to explain this behavior. First, we show that Kitaev-type exchanges naturally arise on the kagome lattice to second order in the known Dzyaloshinskii-Moriya exchanges, and that these interactions can produce the unusual in-plane FM canting from antichiral AFM. Second, we propose a phenomenological model of weakly FM-canted spin clusters to describe the short-ranged regime and analyze quantum fluctuations in an ABH toy model to show how ABH disorder can stabilize this regime. Here, the combination of experimental observation and theory suggests that kagome-Kitaev interactions and ABH disorder are necessary for describing the magnetic fluctuations in this family of materials, with potential implications for the proposed proximate spin liquid phase.

Seth, Arnab [Georgia Institute of Technology, Atla↗
DOE OSTI2011

Cluster glass behaviour in Co-substituted double perovskite Ca{sub 2}FeMoO{sub 6}

Research highlights: {yields} We have presented the crystallographic, electrical transport and dc and ac magnetic measurements on double perovskite Ca{sub 2}Fe{sub 1-x}Co{sub x}MoO{sub 6} (0.1 {<=} x {<=} 0.4) system. {yields} Co exists in divalent state in these compounds. {yields} The substituted system exhibits cluster-glass like behaviour, close to that observed earlier in Sr{sub 2}Fe{sub 1-x}Co{sub x}MoO{sub 6} compatible with an electronic phase segregation scenario (Phys. Rev. B 73 (2006) 104417). -- Abstract: The transport and magnetic properties of the double perovskite compounds Ca{sub 2}Fe{sub 1-x}Co{sub x}MoO{sub 6} (0.1 {<=} x {<=} 0.4) have been explored through resistivity [{rho}(T)], dc magnetisation [M(H, T)] and ac susceptibility [{chi}(T, f)] measurements. Introduction of Co increases the lattice volume implying the divalent nature of cobalt in this system. For all the samples, {rho}(T) behaviour over the temperature range (25-273 K) can be adequately described by considering possible disorder-enhanced electron-electron interaction effect as well as spin-wave contribution. Our results reveal that with the increase of Co concentration, the ferromagnetic Curie temperatures (T{sub C}) gradually reduced due to the incorporation of antiferromagnetic Co{sup 2+}-Mo{sup 6+} pairs replacing ferromagnetic Fe{sup 3+}-Mo{sup 5+} pairs. A cluster-glass like behaviour is also observed in the system due to the presence of highly spin-disordered regions.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Charge Transport in Solvated Donor–Acceptor Functionalized Peptoids: Molecular Dynamics and Rate Theory

Scalable solar-energy conversion requires photoactive materials that combine the efficiency of natural photosynthetic systems with the stability and processability needed for practical applications. Achieving reliable charge transport in soft, self-assembled organic materials remains challenging, as structural fluctuations and environmental effects strongly influence charge-transfer (CT) rates. Here, we present a broadly applicable computational framework for evaluating CT rates in the condensed phase, combining Fermi’s golden rule rate theory with inputs from all-atom molecular dynamics (MD) simulations and first-principles electronic-structure calculations. The approach does not rely on system-specific parametrization and is applicable to a wide range of soft and disordered materials. We demonstrate the applicability and usefulness of the framework on redox-active peptoids functionalized with iron–porphyrin (Fe–P) complexes, a bioinspired platform with programmable donor–acceptor units and tunable three-dimensional organization. The calculated CT rates exhibit strong sensitivity to molecular conformation, with variations spanning several orders of magnitude. This dependence is shown to arise from the pronounced variation in diabatic electronic coupling with the relative orientations and separations of the Fe–P complexes across the conformational ensemble. The framework provides a consistent route for connecting atomistic structure to CT kinetics in the condensed phase and enables analysis of structure–rate relations in organic semiconducting systems.

Charge transfer↗
DOE OSTI2016

Ferromagnetic clusters induced by a nonmagnetic random disorder in diluted magnetic semiconductors

In this work, we analyze the nonmagnetic random disorder leading to a formation of ferromagnetic clusters in diluted magnetic semiconductors. The nonmagnetic random disorder arises from randomness in the host lattice. Including the disorder to the Kondo lattice model with random distribution of magnetic dopants, the ferromagnetic–paramagnetic transition in the system is investigated in the framework of dynamical mean-field theory. At a certain low temperature one finds a fraction of ferromagnetic sites transiting to the paramagnetic state. Enlarging the nonmagnetic random disorder strength, the paramagnetic regimes expand resulting in the formation of the ferromagnetic clusters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A Two-Fold Structural Classification Method for Determining the Accurate Ensemble of Protein Structures

Atomic-level structural characterization of flexible proteins, such as intrinsically disordered proteins and multi-domain proteins connected by flexible linkers, is challenging as they possess distinct conformations in physiological conditions. Significant efforts have been made to develop integrated approaches by combining small angle neutron/X-ray scattering experiments with molecular simulations to reveal the distinct atomic structures and the corresponding populations for these flexible proteins. One widely used method, the basis-set supported ensemble method, classifies the simulation-generated protein conformations into a set of structural basis and then derives the corresponding populations by fitting to the experimental data. This method makes an implicit assumption that protein conformations of similar structures have similar small angle scattering profiles.The present work demonstrates that, for various protein systems ranging from compact globular proteins and flexible multidomain proteins through to intrinsically disordered proteins, this method provides inaccurate assessment of the structural ensemble of the protein molecules due to the breakdown of the assumption made. To alleviate this problem, a two-fold-clustering method is developed to cluster the simulation-generated protein structures using information on both 3D structure and scattering profiles. As benchmarked by both simulation and experimental results, this new method yields much more accurate populations of structural basis of protein molecules.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Modeling magnetic evolution and exchange hardening in disordered magnets: The example of Mn 1 - x Fe x Ru 2 Sn Heusler alloys

We demonstrate how exchange hardening can arise in a chemically disordered solid solution from a first-principles statistical mechanics approach. A general mixed-basis chemical and magnetic cluster expansion has been developed, and applied to the Mn 1-x Fe x Ru 2 Sn Heusler alloy system; single-phase solid solutions between antiferromagnetic MnRu 2 Sn and ferromagnetic FeRu 2 Sn with disorder on the Mn/Fe sublattice that exhibit unexpected exchange hardening. Monte Carlo simulations applied to the cluster expansion are able to reproduce the experimentally measured magnetic transition temperatures and the bulk magnetization as a function of composition. The magnetic ordering around a site is shown to be dependent not only on bulk composition, but also on the identity of the site and the local composition around that site. The simulations predict that local antiferromagnetic orderings form inside a bulk ferromagnetic region at intermediate compositions that drives the exchange hardening. Furthermore, the antiferromagnetic regions disorder at a lower temperature than the ferromagnetic regions, providing an atomistic explanation for the experimentally observed decrease in exchange hardening with increasing temperature. These effects occur on a length scale too small to be resolved with previously used characterization techniques.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Unequivocal signatures of the crossover to Anderson localization in realistic models of disordered quasi-one-dimensional materials

The only unequivocal known criterion for single-parameter scaling Anderson localization relies on the knowledge of the full conductance statistics. To date, theoretical studies have been restricted to model systems with symmetric scatterers, hence lacking universality. Here, we present an in-depth statistical study of conductance distributions P(g), in disordered ‘micrometer-long’ carbon nanotubes using first principles simulations. In perfect agreement with the Dorokov-Mello-Pereyra-Kumar scaling equation, the computed P(g) exhibits a nontrivial, non-Gaussian, crossover to Anderson localization which could be directly compared with experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Robust superconductivity intertwined with charge density wave and disorder in Pd-intercalated ErTe 3

Pd-intercalated ErTe 3 is studied as a model system to explore the effect of "intertwined" superconducting and charge density wave (CDW) orders. Despite the common wisdom that superconductivity emerges only when CDW is suppressed, we present data from STM and AC susceptibility measurements that show no direct competition between CDW order and superconductivity. Both coexist over most of the intercalation range, with uniform superconductivity over length scales that exceed the superconducting coherence length. This is despite persisting short-range CDW order and increased scattering from the Pd intercalation. While superconductivity is insensitive to local defects in either of the bi-directional CDWs, vestiges of the Fermi-level distortions are observed in the properties of the superconducting state.

36 MATERIALS SCIENCE↗