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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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Directing Polymorphism of Colloid Crystals Using Conformational Entropy of Polymer Chains

Controlling the polytypes of close-packed structures of spherical colloids is still a challenging problem despite their wide occurrence. Here, in this work, we show that systematic engineering of the polytype structures of close-packed colloids is possible by using the conformational entropy of polymer chains confined in the interstitial space of colloid crystals. Our interstitial space analysis shows that the hexagonal close-packed (HCP) structures offer larger local interstitial space domains, and the structure director chains in favor of HCP counteract the entropic advantages of the face-centered cubic (FCC) lattices. Using model block copolymer colloids and the known lattice entropy of FCC, a proportionality parameter, β CP = 1.91 × 10 –3 ± 3.67 × 10 –4 , for quantifying the conformational entropy contribution toward HCP structures is extracted. This work demonstrates that the interstitial space of colloid crystals serves as a new structure engineering tool for the self-assembly of colloids.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Realizing Two-Electron Transfer in Ni(OH) 2 Nanosheets for Energy Storage

The theoretical capacity of a given electrode material is ultimately determined by the number of electrons transferred in each redox center. The design of multi-electron transfer processes could break through the limitation of one–electron transfer and multiply the total capacity, but is difficult to achieve because multiple electron transfer processes are generally thermodynamically and kinetically more complex. In this work, we report the discovery of two-electron transfer in monolayer Ni(OH) 2 nanosheets, which contrasts with the traditional one-electron transfer found in multilayer materials. The first-principles calculations predict that the first oxidation process from Ni 2+ →Ni 3+ occurs easily, whereas the second electron transfer from Ni 3+ →Ni 4+ is strongly hindered in multilayer materials by both the interlayer hydrogen bonds and the domain H structure induced by the Jahn-Teller distortion of the Ni 3+ (t 2g 6 e g 1 ) centered octahedra. In contrast, the second electron transfer can easily occur in monolayers because all H’s are fully exposed. Experimentally, the as-prepared monolayer is found to deliver an exceptional redox capacity of ~ 576 mAh/g, nearly two times the theoretical capacity of one-electron processes. In-situ experiments demonstrate that monolayer Ni(OH) 2 can transfer two electrons and mostly transform to Ni 4+ in the charging process, while bulk Ni(OH) 2 can be partially transformed . Our work reveals a new redox reaction mechanism in atomically thin Ni(OH) 2 nanosheets, and suggests a promising path towards tuning the electron transfer numbers to multiply the capacity of the relevant energy storage materials.

25 ENERGY STORAGE↗
DOE OSTI2022

An embedded interfacial network stabilizes inorganic CsPbI3 perovskite thin films

Abstract The black perovskite phase of CsPbI 3 is promising for optoelectronic applications; however, it is unstable under ambient conditions, transforming within minutes into an optically inactive yellow phase, a fact that has so far prevented its widespread adoption. Here we use coarse photolithography to embed a PbI 2 -based interfacial microstructure into otherwise-unstable CsPbI 3 perovskite thin films and devices. Films fitted with a tessellating microgrid are rendered resistant to moisture-triggered decay and exhibit enhanced long-term stability of the black phase (beyond 2.5 years in a dry environment), due to increasing the phase transition energy barrier and limiting the spread of potential yellow phase formation to structurally isolated domains of the grid. This stabilizing effect is readily achieved at the device level, where unencapsulated CsPbI 3 perovskite photodetectors display ambient-stable operation. These findings provide insights into the nature of phase destabilization in emerging CsPbI 3 perovskite devices and demonstrate an effective stabilization procedure which is entirely orthogonal to existing approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Spin orbit torque switching of synthetic Co/Ir/Co trilayers with perpendicular anisotropy and tunable interlayer coupling

Spin orbit torque (SOT) has attracted much attention as an energy efficient electrical method to switch the magnetization in single magnetic layer with both in-plane and perpendicular anisotropy. Here, we report SOT switching of synthetic antiferromagnetic and ferrimagnetic Co/Ir/Co trilayers, where the net magnetization and the interlayer coupling strength are highly controllable. Here, a weak external field dependence of the SOT switching was observed due to the robust domain wall structure in the trilayer. The switching current density was observed to scale inversely with the net magnetization. For trilayers with the same net magnetization, switching current is independent of the layer order because switching in the thicker Co layer dominates. In both ferromagnetic and antiferromagetic regimes, the switching current reflects the interlayer coupling strength.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Electron tomography imaging methods with diffraction contrast for materials research

Transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM) enable the visualization of three-dimensional (3D) microstructures ranging from atomic to micrometer scales using 3D reconstruction techniques based on computed tomography algorithms. This 3D microscopy method is called electron tomography (ET) and has been utilized in the fields of materials science and engineering for more than two decades. Although atomic resolution is one of the current topics in ET research, the development and deployment of intermediate-resolution (non-atomic-resolution) ET imaging methods have garnered considerable attention from researchers. This research trend is probably not irrelevant due to the fact that the spatial resolution and functionality of 3D imaging methods of scanning electron microscopy (SEM) and X-ray microscopy have come to overlap with those of ET. In other words, there may be multiple ways to carry out 3D visualization using different microscopy methods for nanometer-scale objects in materials. From the above standpoint, this review paper aims to (i) describe the current status and issues of intermediate-resolution ET with regard to enhancing the effectiveness of TEM/STEM imaging and (ii) discuss promising applications of state-of-the-art intermediate-resolution ET for materials research with a particular focus on diffraction contrast ET for crystalline microstructures (superlattice domains and dislocations) including a demonstration of in situ dislocation tomography.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Majorana zero modes in a heterogeneous structure of topological and trivial domains in FeSe 1−𝑥 ⁢Te 𝑥

Here, we propose that the existence of vortices in FeSe 1−𝑥 ⁢Te 𝑥 with and without Majorana zero modes (MZMs) can be explained by a heterogeneous mixture of strong topological and trivial superconducting domains, with only vortices in the former exhibiting MZMs. We identify the spectroscopic signatures of topological and trivial vortices and show that they are necessarily separated by a domain wall harboring Majorana edge modes. We demonstrate that when a vortex is moved from a trivial to a topological domain in real time, a domain wall Majorana edge mode is transferred to the vortex as an MZM.

Majorana bound states↗
DOE OSTI2020

In-plane Néel wall chirality and orientation of interfacial Dzyaloshinskii-Moriya vector in magnetic films

The interfacial Dzyaloshinskii-Moriya interaction (DMI) is of great interest as it can stabilize chiral spin structures in thin films. Experiments verifying the orientation of the interfacial DMI vector remain rare, in part due to the difficulty of separating vector components of DMI. In this study, Fe/Ni bilayers and Co/Ni multilayers were deposited epitaxially onto Cu(001) and Pt(111) substrates, respectively. By tailoring the effective anisotropy, spin reorientation transitions (SRTs) are employed to probe the orientation of the DMI vector by measuring the spin structure of domain walls on both sides of the SRTs. In our results, the interfacial DMI is found to be sufficiently strong to stabilize chiral Néel walls in the out-of-plane magnetized regimes, while achiral Néel walls are observed in the in-plane magnetized regimes. Furthermore, these findings experimentally confirm that the out-of-plane component of the DMI vector is insignificant in these fcc(001) and fcc(111) oriented interfaces, even in the presence of atomic steps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Light-induced transitions of polar state and domain morphology of photoferroelectric nanoparticles

Using the Landau-Ginzburg-Devonshire approach, we study light-induced phase transitions, evolution of polar state and domain morphology in photo-ferroelectric nanoparticles (NPs). Light exposure increases the free carrier density near the NP surface and may in turn induce phase transitions from the nonpolar paraelectric to the polar ferroelectric phase. Using the uniaxial photo-ferroelectric Sn 2 P 2 S 6 as an example, here we show that visible light exposure induces the appearance and vanishing of striped, labyrinthine or curled domains and changes in the polarization switching hysteresis loop shape from paraelectric curves to double, pinched and single loops, as well as the shifting in the position of the tricritical point. Furthermore, we demonstrate that an ensemble of non-interacting photo-ferroelectric NPs may exhibit superparaelectric-like features at the tricritical point, such as strongly frequency-dependent giant piezoelectric and dielectric responses, which can potentially be exploited for piezoelectric applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Quantum simulation: From spin models to gauge-gravity correspondence

Quantum many-body systems with coherent and controllable interactions enable the realization of novel quantum materials, the quantum simulation of problems that cannot be simulated on classical computers, computational systems that are exponentially faster than existing classical algorithms, and the direct investigation of the conjectured duality between gravitational theories and quantum field theories. This project focusses on quantum phase transitions in strongly interacting many-body spin systems, and in particular on the dynamical evolution near the critical point and across the phase transition. The dynamics of a large quantum system containing more than 50 qubits is investigated in various critical regimes. In particular, the Kibble-Zurek transition has been characterized and critical exponents have been measured. Furthermore, quantum many-body scars have been observed and characterized for the first time. We are investigating the Kibble-Zurek mechanism in the quantum phase transition in one dimension from a disordered system to a system with ordering induced by Rydberg interactions between neighboring atoms. The Kibble-Zurek mechanism describes the formation of topological defects as a system evolves across a phase transitions, and is expected to apply to a large number of problems, including cosmology, where it should describe the structure of domain formation in the early universe.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1974

Radiation and scattering by thin-wire structures in the complex frequency domain

Piecewise-sinusoidal expansion functions and Galerkin's method are employed to formulate a solution for an arbitrary thin-wire configuration in a homogeneous conducting medium. The analysis is performed in the real or complex frequency domain. In antenna problems, the solution determines the current distribution, impedance, radiation efficiency, gain and far-field patterns. In scattering problems, the solution determines the absorption cross section, scattering cross section and the polarization scattering matrix. The electromagnetic theory is presented for thin wires and the forward-scattering theorem is developed for an arbitrary target in a homogeneous conducting medium.

Richmond, J. H.↗
NASA NTRS1987

A numerical study of three-dimensional vortex breakdown

A numerical simulation of bubble-type vortex breakdown using a unique discrete form of the full 3-D, unsteady incompressible Navier-Stokes equations was performed. The Navier-Stokes equations were written in a vorticity-velocity form and the physical problem was not restricted to axisymmetric flow. The problem was parametized on a Rossby- Reynolds-number basis. Utilization of this parameter duo was shown to dictate the form of the free-field boundary condition specification and allowed control of axial breakdown location within the computational domain. The structure of the breakdown bubble was studied through time evolution plots of planar projected velocity vectors as well as through plots of particle traces and vortex lines. These results compared favorably with previous experimental studies. In addition, profiles of all three velocity components are presented at various axial stations and a Fourier analysis was performed to identify the dominant circumferential modes. The dynamics of the breakdown process were studied through plots of axial variation of rate of change of integrated total energy and rate of change of integrated enstrophy, as well as through contour plots of velocity, vorticity and pressure.

Spall, Robert E.↗
NASA NTRS1989

On computational schemes for global-local stress analysis

An overview is given of global-local stress analysis methods and associated difficulties and recommendations for future research. The phrase global-local analysis is understood to be an analysis in which some parts of the domain or structure are identified, for reasons of accurate determination of stresses and displacements or for more refined analysis than in the remaining parts. The parts of refined analysis are termed local and the remaining parts are called global. Typically local regions are small in size compared to global regions, while the computational effort can be larger in local regions than in global regions.

Reddy, J. N.↗
NASA NTRS1989

Surface grid generation for flowfield applications using B-spline surfaces

The adequate discretization of the flowfield domain in structured grid techniques depends on the body surface, the zones, and the interior grid. Attention is presently given to the problem of obtaining a versatile surface-definition and grid-generation technique; a general surface grid-generation technique is presented which develops three-dimensional patches from point data. The grid is generated on a two-dimensional field on the basis of either a direct or inverse interpolation procedure. It is then mapped onto physical space to yield the surface grid.

Atwood, Christopher A.↗
NASA NTRS1992

Commercial turbofan engine exhaust nozzle flow analyses using PAB3D

Recent developments of a three-dimensional (PAB3D) code have paved the way for a computational investigation of complex aircraft aerodynamic components. The PAB3D code was developed for solving the simplified Reynolds Averaged Navier-Stokes equations in a three-dimensional multiblock/multizone structured mesh domain. The present analysis was applied to commercial turbofan exhaust flow systems. Solution sensitivity to grid density is presented. Laminar flow solutions were developed for all grids and two-equation k-epsilon solutions were developed for selected grids. Static pressure distributions, mass flow and thrust quantities were calculated for on-design engine operating conditions. Good agreement between predicted surface static pressures and experimental data was observed at different locations. Mass flow was predicted within 0.2 percent of experimental data. Thrust forces were typically within 0.4 percent of experimental data.

Abdol-Hamid, Khaled S.↗
NASA NTRS1990

Artificial intelligence and design: Opportunities, research problems and directions

The issues of industrial productivity and economic competitiveness are of major significance in the U.S. at present. By advancing the science of design, and by creating a broad computer-based methodology for automating the design of artifacts and of industrial processes, we can attain dramatic improvements in productivity. It is our thesis that developments in computer science, especially in Artificial Intelligence (AI) and in related areas of advanced computing, provide us with a unique opportunity to push beyond the present level of computer aided automation technology and to attain substantial advances in the understanding and mechanization of design processes. To attain these goals, we need to build on top of the present state of AI, and to accelerate research and development in areas that are especially relevant to design problems of realistic complexity. We propose an approach to the special challenges in this area, which combines 'core work' in AI with the development of systems for handling significant design tasks. We discuss the general nature of design problems, the scientific issues involved in studying them with the help of AI approaches, and the methodological/technical issues that one must face in developing AI systems for handling advanced design tasks. Looking at basic work in AI from the perspective of design automation, we identify a number of research problems that need special attention. These include finding solution methods for handling multiple interacting goals, formation problems, problem decompositions, and redesign problems; choosing representations for design problems with emphasis on the concept of a design record; and developing approaches for the acquisition and structuring of domain knowledge with emphasis on finding useful approximations to domain theories. Progress in handling these research problems will have major impact both on our understanding of design processes and their automation, and also on several fundamental questions that are of intrinsic concern to AI. We present examples of current AI work on specific design tasks, and discuss new directions of research, both as extensions of current work and in the context of new design tasks where domain knowledge is either intractable or incomplete. The domains discussed include Digital Circuit Design, Mechanical Design of Rotational Transmissions, Design of Computer Architectures, Marine Design, Aircraft Design, and Design of Chemical Processes and Materials. Work in these domains is significant on technical grounds, and it is also important for economic and policy reasons.

Amarel, Saul↗
NASA NTRS2002

Normalized Cut Algorithm for Automated Assignment of Protein Domains

We present a novel computational method for automatic assignment of protein domains from structural data. At the core of our algorithm lies a recently proposed clustering technique that has been very successful for image-partitioning applications. This grap.,l-theory based clustering method uses the notion of a normalized cut to partition. an undirected graph into its strongly-connected components. Computer implementation of our method tested on the standard comparison set of proteins from the literature shows a high success rate (84%), better than most existing alternative In addition, several other features of our algorithm, such as reliance on few adjustable parameters, linear run-time with respect to the size of the protein and reduced complexity compared to other graph-theory based algorithms, would make it an attractive tool for structural biologists.

Samanta, M. P.↗
NASA NTRS2010

Transparent Large Strain Thermoplastic Polyurethane Magneto-Active Nanocomposites

Smart adaptive materials are an important class of materials which can be used in space deployable structures, morphing wings, and structural air vehicle components where remote actuation can improve fuel efficiency. Adaptive materials can undergo deformation when exposed to external stimuli such as electric fields, thermal gradients, radiation (IR, UV, etc.), chemical and electrochemical actuation, and magnetic field. Large strain, controlled and repetitive actuation are important characteristics of smart adaptive materials. Polymer nanocomposites can be tailored as shape memory polymers and actuators. Magnetic actuation of polymer nanocomposites using a range of iron, iron cobalt, and iron manganese nanoparticles is presented. The iron-based nanoparticles were synthesized using the soft template (1) and Sun's (2) methods. The nanoparticles shape and size were examined using TEM. The crystalline structure and domain size were evaluated using WAXS. Surface modifications of the nanoparticles were performed to improve dispersion, and were characterized with IR and TGA. TPU nanocomposites exhibited actuation for approximately 2wt% nanoparticle loading in an applied magnetic field. Large deformation and fast recovery were observed. These nanocomposites represent a promising potential for new generation of smart materials.

Yoonessi, Mitra↗