Search NASA⌕ Search

SEARCH · Search NASA

Results for “Lattice optimization”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Preparation of meta-stable phases of barium titanate by Sol-hydrothermal method

Two low-cost chemical methods of sol–gel and the hydrothermal process have been strategically combined to fabricate barium titanate (BaTiO{sub 3}) nanopowders. This method was tested for various synthesis temperatures (100 °C to 250 °C) employing barium dichloride (BaCl{sub 2}) and titanium tetrachloride (TiCl{sub 4}) as precursors and sodium hydroxide (NaOH) as mineralizer for synthesis of BaTiO{sub 3} nanopowders. The as-prepared BaTiO{sub 3} powders were investigated for structural characteristics using x-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The overall analysis indicates that the hydrothermal conditions create a gentle environment to promote the formation of crystalline phase directly from amorphous phase at the very low processing temperatures investigated. XRD analysis showed phase transitions from cubic - tetragonal - orthorhombic - rhombohedral with increasing synthesis temperature and calculated grain sizes were 34 – 38 nm (using the Scherrer formula). SEM and TEM analysis verified that the BaTiO{sub 3} nanopowders synthesized by this method were spherical in shape and about 114 - 170 nm in size. The particle distribution in both SEM and TEM shows that as the reaction temperature increases from 100 °C to 250 °C, the particles agglomerate. Selective area electron diffraction (SAED) shows that the particles are crystalline in nature. The study shows that choosing suitable precursor and optimizing pressure and temperature; different meta-stable (ferroelectric) phases of undoped BaTiO{sub 3} nanopowders can be stabilized by the sol-hydrothermal method.

36 MATERIALS SCIENCE↗
DOE OSTI2021

rmc-discord : reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals

A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is written in Python and optimized for performance and efficiency. Refinements of two user cases obtained with legacy neutron-scattering data demonstrate the effectiveness of the approach and the developed program. It is shown with bixbyite, a naturally occurring magnetic mineral, that the calculated three-dimensional spin-pair correlations are resolved with finer real-space resolution compared with the pair distribution function calculated directly from the reciprocal-space pattern. With the triangular lattice Ba 3 Co 2 O 6 (CO 3 ) 0.7 , refinements of occupational and displacive disorder are combined to extract the one-dimensional intra-chain correlations of carbonate molecules that move toward neighboring vacant sites to accommodate strain induced by electrostatic interactions. The program is packaged with a graphical user interface and extensible to serve the needs of single-crystal diffractometer instruments that collect diffuse-scattering data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Constructive molecular configurations for surface-defect passivation of perovskite photovoltaics

Surface trap-mediated nonradiative charge recombination is a major limit to achieving high-efficiency metal-halide perovskite photovoltaics. The ionic character of perovskite lattice has enabled molecular defect passivation approaches through interaction between functional groups and defects. However, a lack of in-depth understanding of how the molecular configuration influences the passivation effectiveness is a challenge to rational molecule design. In this work, the chemical environment of a functional group that is activated for defect passivation was systematically investigated with theophylline, caffeine, and theobromine. When N-H and C=O were in an optimal configuration in the molecule, hydrogen-bond formation between N-H and I (iodine) assisted the primary C=O binding with the antisite Pb (lead) defect to maximize surface-defect binding. A stabilized power conversion efficiency of 22.6% of photovoltaic device was demonstrated with theophylline treatment.

14 SOLAR ENERGY↗
DOE OSTI2026

Suppressing CO formation in low-temperature methanol steam reforming via Ce-modified CuZnGa layered oxide catalysts

Cu-based layered double hydroxides (LDHs) are widely recognized as effective catalysts for low-temperature methanol steam reforming, yet achieving high hydrogen productivity together with near-complete suppression of CO formation remains challenging. Here, we report the synthesis and evaluation of a series of CuZnGa LDH-derived catalysts and Ce-modified analogues prepared via an aqueous miscible organic method, which enables high metal dispersion and precise structural control. The optimized CuZnGa catalyst exhibits a hydrogen production rate of 16.9 µmol H 2 ·g cat −1 ·s −1 at 180 °C with an H 2 /CO ratio exceeding 3500, outperforming many state-of-the-art low-temperature systems. Importantly, the incorporation of small amounts of Ce further suppresses CO formation while maintaining high hydrogen productivity. Combined spectroscopic characterization and density functional theory calculations reveal that Ce is incorporated into the LDH lattice by substituting Ga 3+ sites up to a critical threshold, beyond which highly dispersed CeO x species are formed. These species provide mobile lattice oxygen that participates in a Mars-van Krevelen-type pathway, selectively oxidizing CO and suppressing the reverse water-gas shift reaction. This study establishes a clear relationship between Ce speciation, oxygen mobility, and catalytic selectivity in LDH-derived systems. The resulting catalysts demonstrate the potential of interface-engineered Cu-based materials for efficient low-temperature hydrogen production with minimal CO contamination.

09 BIOMASS FUELS↗
DOE OSTI2026

An integrated in-situ coordination strategy enabling high-performance layered cathodes for sodium-ion batteries

O3-type layered transition metal oxide cathodes hold tremendous potential in sodium-ion batteries (SIBs) due to their low cost and high energy density. However, the structure instability associated with detrimental phase transitions and severe interface parasitic reactions exacerbate the material's electrochemical performance degradation. Herein, we develop an integrated in-situ coordination strategy via heteroatomic modulation inducing coherent epitaxial layer to collaboratively enhance the overall framework robustness from surface to bulk. The theoretical calculation and multiple in/ex-situ characterizations demonstrate the charge density around oxygen is redistributed, which promotes the electron localization, thus widening the NaO 2 lattice space and accelerating the Na + transport dynamics. Furthermore, the formed strengthened oxygen bond energy effectively distributes the long-range coordination of Mn 3+ O 6 octahedron, thereby alleviating Jahn-Teller distortion and local stress. Importantly, the in-situ formed conformal buffer layer dramatically relieves the adverse interface side reactions, facilitating the construction of robust cathode-electrolyte interface, which ameliorate the whole structure stability of designed materials. Consequently, the optimized NFMZ@NZO-1.0 exhibits the excellent cycling stability with 80.2% capacity retention after 300 cycles at 1C, and delivers a high discharge capacity of 107.1 mAh g −1 at 10C. In conclusion, this distinctive coupling strategy provides valuable insights for developing high-performance layered cathode materials in SIBs.

Coherent epitaxial layer↗
DOE OSTI2022

Machine learning reveals factors that control ion mobility in anti-perovskite solid electrolytes

Solid-state batteries are projected to exhibit improved energy densities and safety compared to liquid-electrolyte-based systems. Consequently, the development of solid electrolytes that can conduct cations at rates comparable to that of liquid electrolytes is an active area of research. To facilitate this search it is desirable to understand the chemical and structural features that control ion transport through a crystalline lattice. Here, machine learning (ML) is used to identify features that influence ion mobility in solids, quantify the relative importance of those features, and demonstrate how the variation of individual features alters ion mobility. Adopting the anti-perovskite lattice as a model system, ML algorithms were trained to predict migration barriers from a data set containing hundreds of barriers calculated using density functional theory. In this study, more than 10 6 feature sets of non-redundant descriptors were evaluated for their ability to predict migration barriers. The present analysis correctly reiterates the importance of several features that are known to influence mobility – for example, anion polarizability – but also identifies others whose importance is not widely recognized. Lattice properties such as hopping distance and channel width exhibit the greatest influence on cation mobility. Individual conditional expectation analyses performed on these features shows that barriers decrease as hopping distance decreases and as channel width increases. The defect formation energy – which is commonly associated with the concentration of defects, but not with their mobility – is identified as an important feature for interstitial migration. In sum, this analysis aids in the design of optimal solid electrolytes by simplifying the multi-dimensional design space to a sub-set of properties that are the most important.

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

Thermodynamic-state and kinetic-process dependent dual ferromagnetic states in high-Si content FeMn(PSi) alloys

We have found that thermodynamic state and kinetic process co-determine the dual ferromagnetic (FM) orders in high-Si content FeMnP{sub 1−x}Si{sub x} (0.25 < x < 0.5). Alloys undergoing high temperature annealing and quenching process prefer a high magnetic moment FM state in a chemically partial disordered structure with low c/a ratio. This mechanism is suggested to be responsible for the often discussed virgin effect as well. A chemically ordered structure obtained by a slow cooling process from a relatively low annealing temperature and the increase in Si content stabilize a metastable lattice with high c/a ratio and FM order with low magnetic moment. The non-simultaneity of the magnetic and structural transitions can be responsible for the occurrence of FM state in the high c/a range. Thus, a c/a ratio that changes from high to low is physically plausible to stabilize the metastable FM order at low temperature. Our theoretical observations indicate that suitable thermodynamic state and kinetic diffusion process is crucial for optimizing magnetocaloric properties and exploring feasible magnetocaloric materials.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Al x In 1-x P LEDs with II-VI Cladding Layers for Efficient Red and Amber Emission. Final Scientific & Technical Report

Realizing solid state lighting systems with high efficiency and enhanced functionality will require the adoption of color-mixing (cm-LEDs) architectures combining highly efficient red, green, blue and amber light emitting diodes. Already, the hybrid architectures (hy-LEDs) pair phosphor-converted wide bandgap nitride LEDs with (Al x Ga 1-x ) 0.51 In 0.49 P red LEDs to improve the emission spectrum and reduce losses in the infrared. However, the efficiencies of (Al x Ga 1-x ) 0.51 In 0.49 P red and amber LEDs are still too low to truly enable these approaches. The DOE Solid-State Lighting R&D Plan highlights red and amber LED improvement as a long-term research goal. Excessive electron leakage out of the cladding layers, in particular, leads to strong thermal droop and red LED efficiencies of ~25% at normal operating temperatures. The typical device architecture for red and amber LEDs is based on indirect bandgap (Al y Ga 1-y ) 0.51 In 0.49 P cladding layers used to confine injected electrons and holes within a lower, direct bandgap (Al x Ga 1-x ) 0.51 In 0.49 P light-emitting active layer (x < y). The challenge with this approach is that the electron confinement is limited and decreases as the emission wavelength is shortened. Hence, thermal droop and overall device efficiency are very poor for amber LEDs. Innovative solutions to this problem must be sought through the use of new semiconductor materials and structures that will increase electron confinement. We plan to develop Al x In 1-x P LEDs with a II-VI semiconductor electron cladding layer to greatly increase the carrier confinement. Such an approach has the potential to improve red and amber LED efficiency, temperature stability, and light extraction. Al x In 1-x P active layers provide high direct bandgap energies needed to reach amber wavelengths without detrimental internal losses. ZnSe-based alloys are attractive candidates for the electron cladding layer because they can be engineered to provide high conduction band energies relative to the Al x In 1-x P active layer while maintaining roughly the same lattice constant. The lower index of refraction of the II-VI cladding layer will also aid light extraction. While extended defects have largely precluded the use of II-VI semiconductors as the light emitting layer in LEDs and lasers, the effects of these defects on device performance can be mitigated by limiting the use of II-VI materials to the thin, heavily doped cladding layer. Proposed research will focus on optimizing the quality of the Al x In 1-x P active layer and the heteropolar growth of the III-V/II-VI interface, tuning the II-VI cladding layer composition, and device design to maximize electron confinement and LED efficiency. Significant improvement in the performance of red and amber LEDs through this new approach is expected to advance the capabilities of next generation solid-state lighting technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Simulation of Crab Waist Collisions In DA$\Phi$NE With KLOE-2 Interaction Region

After the successful completion of the SIDDHARTA experiment run with crab waist collisions, the electron-positron collider DAΦNE has started routine operations for the KLOE-2 detector. The new interaction region also exploits the crab waist collision scheme, but features certain complications including the experimental detector solenoid, compensating anti-solenoids, and tilted quadrupole magnets. We have performed simulations of the beam-beam collisions in the collider taking into account the real DAΦNE nonlinear lattice. In particular, we have evaluated the effect of crab waist sextupoles and beam-beam interactions on the DAΦNE dynamical aperture and energy acceptance, and estimated the luminosity that can be potentially achieved with and without crab waist sextupoles in the present working conditions. A numerical analysis has been performed in order to propose possible steps for further luminosity increase in DAΦNE such as a better working point choice, crab sextupole strength optimization, correction of the phase advance between the sextupoles and the interaction region. The proposed change of the e- ring working point was implemented and resulted in a significant performance increase.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Simulation of Crab Waist Collisions in DAΦNE with KLOE-2 Interaction Region

After the successful completion of the SIDDHARTA experiment run with crab waist collisions, the electron-positron collider DAΦNE has started routine operations for the KLOE-2 detector. The new interaction region also exploits the crab waist collision scheme, but features certain complications including the experimental detector solenoid, compensating anti-solenoids, and tilted quadrupole magnets. We have performed simulations of the beam-beam collisions in the collider taking into account the real DAΦNE nonlinear lattice. In particular, we have evaluated the effect of crab waist sextupoles and beam-beam interactions on the DAΦNE dynamical aperture and energy acceptance, and estimated the luminosity that can be potentially achieved with and without crab waist sextupoles in the present working conditions. A numerical analysis has been performed in order to propose possible steps for further luminosity increase in DAΦNE such as a better working point choice, crab sextupole strength optimization, correction of the phase advance between the sextupoles and the interaction region. The proposed change of the e⁻ ring working point was implemented and resulted in a significant performance increase.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Optimized Lie–Trotter–Suzuki decompositions for two and three non-commuting terms

Lie–Trotter–Suzuki decompositions are an efficient way to approximate operator exponentials exp ( t H ) when H is a sum of n (non-commuting) terms which, individually, can be exponentiated easily. They are employed in time-evolution algorithms for tensor network states, digital quantum simulation protocols, path integral methods like quantum Monte Carlo, and splitting methods for symplectic integrators in classical Hamiltonian systems. Here, we provide optimized decompositions up to order t 6 . The leading error term is expanded in nested commutators (Hall bases) and we minimize the 1-norm of the coefficients. For n = 2 terms, several of the optima we find are close to those in McLachlan (1995). Generally, our results substantially improve over unoptimized decompositions by Forest, Ruth, Yoshida, and Suzuki. We explain why these decompositions are sufficient to efficiently simulate any one- or two-dimensional lattice model with finite-range interactions. This follows by solving a partitioning problem for the interaction graph.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A charge optimized many-body potential for iron/iron-fluoride systems

Here, a classical interatomic potential for iron/iron-fluoride systems is developed in the framework of the charge optimized many-body (COMB) potential. This interatomic potential takes into consideration the effects of charge transfer and many-body interactions depending on the chemical environment. The potential is fitted to a training set composed of both experimental and ab initio results of the cohesive energies of several Fe and FeF 2 crystal phases, the two fluorine molecules F 2 and the F 2 –1 dissociation energy curve, the Fe and FeF 2 lattice parameters of the ground state crystalline phase, and the elastic constants of the body centered cubic Fe structure. The potential is tested in an NVT ensemble for different initial structural configurations as the crystal ground state phases, F 2 molecules, iron clusters, and iron nanospheres. In particular, we model the FeF 2 /Fe bilayer and multilayer interfaces, as well as a system of square FeF 2 nanowires immersed in an iron solid. It has been shown that there exists a reordering of the atomic positions for F and Fe atoms at the interface zone; this rearrangement leads to an increase in the charge transfer among the atoms that make the interface and put forward a possible mechanism of the exchange bias origin based on asymmetric electric charge transfer in the different spin channels.

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

Higher Multipoles in 3rd Integer Resonance Extraction

The efficiency of slow extraction is becoming a limiting factor, as the demand for delivered beam power is constantly growing. New methods for improving extraction efficiency include folding the extraction separatrix using the higher multipoles. In this report we discuss a simple and effective approach to determine an optimal placement of those multipoles in the storage ring. This allows reduction of the beam losses and therefore, the level of prompt and residual radioactivity in the accelerator components and surrounding buildings by as much as 40% or more. We also explore here manipulating the higher order effects produced in the pure sextupole configurations for the same purpose and demonstrate that similar results can be achieved by only rearranging the sextupole magnets in the lattice.

43 PARTICLE ACCELERATORS↗
NASA NTRS1980

Leading-edge deflection optimization for a highly swept arrow wing configuration

Tests were also conducted to determine the sensitivity of the lateral stability derivative C sub l sub beta to geometric anhedral. The optimized leading edge deflection was developed by aligning the leading edge with the incoming flow along the entire span. Owing to the spanwise variation of upwash, the resulting optimized leading edge was a smooth, continuously warped surface. For the particular configuration studied, levels of leading edge suction on the order of 90 percent were achieved with the smooth, continuously warped leading edge contour. The results of tests conducted to determine the sensitivity of C sub l sub beta to geometric anhedral indicate values of delta C sub l sub beta/delta T which are in reasonable agreement with estimates provided by simple vortex lattice theories.

Coe, P. L., Jr.↗
NASA NTRS1984

Control of large flexible spacecraft by the independent modal-space control method

The problem of control of a large-order flexible structure in the form of a plate-like lattice by the Independent Modal-Space Control (IMSC) method is presented. The equations of motion are first transformed to the modal space, thus obtaining internal (plant) decoupling of the system. Then, the control laws are designed in the modal space for each mode separately, so that the modal equations of motion are rendered externally (controller) decoupled. This complete decoupling applies both to rigid-body modes and elastic modes. The application of linear optimal control, in conjunction with a quadratic performance index, is first reviewed. A solution for high-order systems is proposed here by the IMSC method, whereby the problem is reduced to a number of modal minimum-fuel problems for the controlled modes.

Meirovitch, L.↗
DOE OSTI2015

Design of the new extraction grid for the NIO1 negative ion source

NIO1 is a compact source of negative ions jointly developed by RFX and INFN, to study the physics of production and acceleration of H{sup −} beams. Negative ions, up to 120 mA of current, are extracted from a radiofrequency driven plasma, by means of a gridded electrode (plasma grid, PG) featuring 9 apertures arranged in a 3x3 square lattice. The same aperture pattern is replicated in the following electrodes, allowing ion acceleration up to 60 keV. All electrodes are realized in copper, by electro-deposition technique, leaving empty slots in the metal to place magnets and to flow water for the grid cooling. The first set of electrodes was completed, installed in the source and tested. At the same time, an upgrade of the extraction system was carried out, in order to optimize the beam optics and to explore alternative electrostatic configurations. In particular, the accelerator will be modified by completely replacing the EG grid, exploiting the modularity of NIO1. The new electrode will feature other slots in between apertures, to place additional magnets. This allows testing different magnetic configurations, to optimize electron filtering and residual ion deflection. The present paper describes the theoretical activities driving the design of these new extractors, carried out with most updated numerical codes, and exploiting the synergy with the refined modeling of the 40 A ITER negative ion sources, under development at Consorzio RFX. Beam simulations are performed both with tracing codes (SLACCAD and OPERA) and with particle in cell codes (ACCPIC)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Low-energy phonons in Bi 2 Sr 2 CaCu 2 O 8 + δ and their possible interaction with electrons measured by inelastic neutron scattering

Electron-phonon interaction in copper oxide superconductors is still enigmatic. Strong coupling for certain optic phonons is now well established experimentally, but theoretical understanding is challenging. Scattering of electrons near the Fermi surface by the longitudinal acoustic (LA) phonons is expected from basic theory because these phonons modulate electron density. We used inelastic neutron scattering on a large single crystal sample of optimally-doped Bi 2 Sr 2 CaCu 2 O 8+δ to show that low-energy LA phonons could couple to electronic density fluctuations only at small phonon wavevectors, which naturally limits any interaction to forward scattering. Such scattering should not be pairbreaking in the case of the d-wave gap. We also found that previously reported low energy phonon spectral weight half-way to the zone boundary is consistent with conventional lattice dynamics and does not reflect incipient charge density wave (CDW).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Enhanced magnetostriction through dilute Ce doping of Fe-Ga

Doping of magnetostrictive galfenol (Fe 82 Ga 18 , in at.%) with rare-earth elements significantly enhances magnetostriction, with the largest gains achieved in textured melt-spun ribbons. Here, it is demonstrated that even extremely dilute Ce, as little as 65 ppm, can double the magnetostrictive response of galfenol when coupled with an appropriate heat treatment. This improvement is correlated with a compression of the host lattice, both of which reach their maximum extent at the calculated solubility limit of Ce in in body-centered cubic (bcc) galfenol, ~ 50 ppm. Beyond this point, excess Ce segregates into CeGa 2 , which forms an interdendritic network throughout the sample at high Ce levels and cannot be resolutionized through heat treatments. These findings point to the importance of solubility limits (i.e., equilibrium thermodynamics) in determining appropriate doping levels or heat treatment couples to optimize magnetostrictive performance, confirming that overdoping is actively detrimental to both material properties and cost.

36 MATERIALS SCIENCE↗