Search NASA⌕ Search

SEARCH · Search NASA

Results for “Space structures”

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 73 records · Page 4

Investigation of magnetic and electrical transport properties of YMB 4 (M = Cr, Fe, and Co) compounds

We have studied the structural, magnetic, and electrical transport properties of the YMB 4 series of compounds (M= Cr, Fe, and Co). These materials exhibit high stability and possess notable refractory and thermoelectric properties. Furthermore, recent theoretical predictions suggest that some of these compounds may display quantum magnetism and dimer formation among the magnetic ions. We have synthesized almost single phase YMB 4 compounds in the orthorhombic crystal structure (space group Pbam) using arc-melting and annealing. The Rietveld analysis of the room-temperature X-ray diffraction patterns reveals a clear change in the lattice parameter c, which correlates with the atomic radii of Cr, Fe, and Co. The temperature variation of resistivity measured between 2 K and 300 K reveals a metallic electron transport in all three YMB 4 compounds. However, no abrupt change in resistivity due to structural or magnetic phase transitions is observed. Additionally, a weak positive magnetoresistance of 1%–2% has been measured at 2.5 K, the contribution from the metallic impurity cannot be ruled out. The carrier concentration, on the order of 10 21 cm −3 , has been determined using conventional Hall measurements. The thermomagnetic curves recorded between 2 K and 350 K reveal the non-magnetic behavior of all these compounds. However, a small magnetic moment from paramagnetic/ferromagnetic impurity phases is detected at low temperatures. Above room temperature, no magnetic transition associated with the breaking of a dimer is observed.

borides↗

Crystal and magnetic structure of polar oxide HoCrWO 6

In this study, polar magnetic oxide HoCrWO 6 is synthesized and its crystal structure, magnetic structure, and thermodynamic properties are investigated. HoCrWO 6 forms the polar crystal structure (space group Pna 2 1 (#33)) due to the cation ordering of W 6+ and Cr 3+ . There is an antiferromagnetic transition at T N = 24.5 K along with the magnetic entropy change (~5 J.Kg. –1 K –1 at 70 kOe). Neutron diffraction measurement indicates that both Cr and Ho sublattices are ordered with the moment of 2.32(5)μ B and 8.7(4)μ B at 2 K, respectively. While Cr forms A-type collinear antiferromagnetic (AFM) structure with magnetic moment along the b axis, Ho sublattice orders in a non-coplanar AFM arrangement. A comparison with isostructural DyFeWO 6 and DyCrWO 6 indicates that the magnetic structure of this family of compounds is controlled by the presence or absence of e g electrons in the transition metal sublattice.

42 ENGINEERING↗

Site-selective correlations in interacting flat-band quasicrystals

Model lattices such as the kagome and Lieb lattices have been widely investigated to elucidate the properties of interacting flat-band systems. While a quasicrystal does not have proper bands, the noninteracting density of states of several of them displays the typical signature of a flat band pinned at the Fermi level: a delta-function zero-energy peak. Here, we employ quantum Monte Carlo simulations to determine the effect of onsite repulsion on these quasicrystals. While global properties such as the antiferromagnetic structure factor and the specific heat behave similarly as in the case of periodic lattices undergoing a Mott transition, the behavior of the local density of states depends on the coordination number of the site. In particular, sites with the smallest coordination number, which give the dominant spectral-weight contribution to the zero-energy peak, are the ones most strongly impacted by the interaction. Besides establishing site-selective correlations in quasicrystals, our work also points to the importance of the real-space structure of flat bands in interacting systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Decoy selection for protein structure prediction via extreme gradient boosting and ranking

Background: Identifying one or more biologically-active/native decoys from millions of non-native decoys is one of the major challenges in computational structural biology. The extreme lack of balance in positive and negative samples (native and non-native decoys) in a decoy set makes the problem even more complicated. Consensus methods show varied success in handling the challenge of decoy selection despite some issues associated with clustering large decoy sets and decoy sets that do not show much structural similarity. Recent investigations into energy landscape-based decoy selection approaches show promises. However, lack of generalization over varied test cases remains a bottleneck for these methods. Results: We propose a novel decoy selection method, ML-Select, a machine learning framework that exploits the energy landscape associated with the structure space probed through a template-free decoy generation. The proposed method outperforms both clustering and energy ranking-based methods, all the while consistently offering better performance on varied test-cases. Moreover, ML-Select shows promising results even for the decoy sets consisting of mostly low-quality decoys. Conclusions: ML-Select is a useful method for decoy selection. This work suggests further research in finding more effective ways to adopt machine learning frameworks in achieving robust performance for decoy selection in template-free protein structure prediction.

59 BASIC BIOLOGICAL SCIENCES↗

Co-orchestration of multiple instruments to uncover structure–property relationships in combinatorial libraries

The rapid growth of automated and autonomous instrumentation brings forth opportunities for the co-orchestration of multimodal tools that are equipped with multiple sequential detection methods or several characterization techniques to explore identical samples. This is exemplified by combinatorial libraries that can be explored in multiple locations via multiple tools simultaneously or downstream characterization in automated synthesis systems. In co-orchestration approaches, information gained in one modality should accelerate the discovery of other modalities. Correspondingly, an orchestrating agent should select the measurement modality based on the anticipated knowledge gain and measurement cost. Herein, we propose and implement a co-orchestration approach for conducting measurements with complex observables, such as spectra or images. The method relies on combining dimensionality reduction by variational autoencoders with representation learning for control over the latent space structure and integration into an iterative workflow via multi-task Gaussian Processes (GPs). This approach further allows for the native incorporation of the system's physics via a probabilistic model as a mean function of the GPs. We illustrate this method for different modes of piezoresponse force microscopy and micro-Raman spectroscopy on a combinatorial Sm-BiFeO3 library. However, the proposed framework is general and can be extended to multiple measurement modalities and arbitrary dimensionality of the measured signals.

47 OTHER INSTRUMENTATION↗

Rapid 3D nanoscale coherent imaging via physics-aware deep learning

Phase retrieval, the problem of recovering lost phase information from measured intensity alone, is an inverse problem that is widely faced in various imaging modalities ranging from astronomy to nanoscale imaging. The current process of phase recovery is iterative in nature. As a result, the image formation is time consuming and computationally expensive, precluding real-time imaging. Here, we use 3D nanoscale X-ray imaging as a representative example to develop a deep learning model to address this phase retrieval problem. We introduce 3D-CDI-NN, a deep convolutional neural network and differential programing framework trained to predict 3D structure and strain, solely from input 3D X-ray coherent scattering data. Our networks are designed to be “physics-aware” in multiple aspects; in that the physics of the X-ray scattering process is explicitly enforced in the training of the network, and the training data are drawn from atomistic simulations that are representative of the physics of the material. We further refine the neural network prediction through a physics-based optimization procedure to enable maximum accuracy at lowest computational cost. 3D-CDI-NN can invert a 3D coherent diffraction pattern to real-space structure and strain hundreds of times faster than traditional iterative phase retrieval methods. Our integrated machine learning and differential programing solution to the phase retrieval problem is broadly applicable across inverse problems in other application areas.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Magnetocapacitance effect and magnetoelectric coupling in type-II multiferroic HoFeWO 6

We have investigated the multiferroicity and magnetoelectric (ME) coupling in HoFeWO 6 . With a noncentrosymmetric polar structure (space group Pna2 1 ) at room temperature, this compound shows an onset of electric polarization with an antiferromagnetic ordering at the Néel temperature (T N ) of 17.8 K. The magnetic properties of the polycrystalline samples were studied by DC and AC magnetization and heat capacity measurements. The metamagnetic behavior at low temperatures was found to be directly related to the dielectric properties of the compound. In particular, field-dependent measurements of capacitance show a magnetocapacitance (MC) effect with double-hysteresis loop behavior in direct correspondence with the magnetization. Our x-ray diffraction results show the Pna2 1 structure down to 8 K and suggest the absence of a structural phase transition across T N . Soft x-ray absorption spectroscopy and soft x-ray magnetic circular dichroism (XMCD) measurements at the Fe L 2,3 and Ho M 4,5 edges revealed the oxidation state of Fe and Ho cations to be 3+. Fe L 2,3 XMCD further shows that Fe 3+ cations are antiferromagnetically ordered in a noncollinear fashion with spins arranged 90° with respect to each other. Our findings show that HoFeWO 6 is a type-II multiferroic exhibiting a MC effect. Furthermore, the observed MC effect and the change in polarization by the magnetic field, as well as their direct correspondence with magnetization, further support the strong ME coupling in this compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Local and long-range atomic/magnetic structure of non-stoichiometric spinel iron oxide nanocrystallites

Spinel iron oxide nanoparticles of different mean sizes in the range 10–25 nm have been prepared by surfactant-free up-scalable near- and super-critical hydrothermal synthesis pathways and characterized using a wide range of advanced structural characterization methods to provide a highly detailed structural description. The atomic structure is examined by combined Rietveld analysis of synchrotron powder X-ray diffraction (PXRD) data and time-of-flight neutron powder-diffraction (NPD) data. The local atomic ordering is further analysed by pair distribution function (PDF) analysis of both X-ray and neutron total-scattering data. It is observed that a non-stoichiometric structural model based on a tetragonal γ-Fe 2 O 3 phase with vacancy ordering in the structure (space group P 4 3 2 1 2) yields the best fit to the PXRD and total-scattering data. Detailed peak-profile analysis reveals a shorter coherence length for the superstructure, which may be attributed to the vacancy-ordered domains being smaller than the size of the crystallites and/or the presence of anti-phase boundaries, faulting or other disorder effects. The intermediate stoichiometry between that of γ-Fe 2 O 3 and Fe 3 O 4 is confirmed by refinement of the Fe/O stoichiometry in the scattering data and quantitative analysis of Mössbauer spectra. The structural characterization is complemented by nano/micro-structural analysis using transmission electron microscopy (TEM), elemental mapping using scanning TEM, energy-dispersive X-ray spectroscopy and the measurement of macroscopic magnetic properties using vibrating sample magnetometry. Notably, no evidence is found of a Fe 3 O 4 /γ-Fe 2 O 3 core-shell nanostructure being present, which had previously been suggested for non-stoichiometric spinel iron oxide nanoparticles. Finally, the study is concluded using the magnetic PDF (mPDF) method to model the neutron total-scattering data and determine the local magnetic ordering and magnetic domain sizes in the iron oxide nanoparticles. The mPDF data analysis reveals ferrimagnetic collinear ordering of the spins in the structure and the magnetic domain sizes to be ∼60–70% of the total nanoparticle sizes. The present study is the first in which mPDF analysis has been applied to magnetic nanoparticles, establishing a successful precedent for future studies of magnetic nanoparticles using this technique.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Symplectic machine learning model for fast simulation of space-charge effects

Symplectic simulation of space-charge effects is crucial for the design and operation of high-intensity particle accelerators. Traditional methods for simulating these effects are often computationally expensive, resulting in significant overhead. In this work, we introduce a generative model based on a U-Net architecture within a generative adversarial network framework to efficiently simulate space-charge effects. The model is trained to predict the transverse multiparticle space-charge Hamiltonian, which can be physically computed using a gridless spectral method. The one-step symplectic transverse transfer map for the particles is then obtained by differentiating the predicted Hamiltonian. Benchmarking results demonstrate that this generative model achieves an order of magnitude higher computational efficiency compared to the spectral method, providing a highly efficient alternative for simulating space-charge effects with a large number of particles. By maintaining symplecticity, the model effectively preserves the phase-space structure and mitigates nonphysical errors in long-term simulations. This model has been integrated into jutrack, a novel autodifferentiable accelerator modeling code developed in the julia programming language.

Beam code development & simulation techniques↗

The ReSWARM microgravity flight experiments: Planning, control, and model estimation for on‐orbit close proximity operations

Abstract On‐orbit close proximity operations involve robotic spacecraft maneuvering and making decisions for a growing number of mission scenarios demanding autonomy, including on‐orbit assembly, repair, and astronaut assistance. Of these scenarios, on‐orbit assembly is an enabling technology that will allow large space structures to be built in situ, using smaller building block modules. However, like many of these scenarios, robotic on‐orbit assembly involves several technical hurdles, such as changing system models. For instance, grappled modules moved by a free‐flying “assembler” robot can cause significant changes in the combined system inertia, which have cascading impacts on motion planning and control portions of the autonomy stack. Further, on‐orbit assembly and other scenarios require collision‐avoiding motion planning, particularly when operating in a “construction site” scenario of multiple assembler robots and structures. Multiple key technologies that address these complicating factors for autonomous microgravity close proximity operations are detailed in this work, in particular: (1) application of global long‐horizon planning, accomplished using offline and online sampling‐based planner options that consider the system dynamics; (2) adaptation of the recently proposed RATTLE information‐aware planning framework for on‐orbit reconfiguration model learning; and (3) connection with robust control tools to provide low‐level control robustness using current system knowledge. These approaches were demonstrated for an autonomous on‐orbit assembly use case by the RElative Satellite sWarming and Robotic Maneuvering (ReSWARM) experiments using NASA's Astrobee robots on the International Space Station. Results of the ReSWARM experiments are provided along with significant operational and implementation detail discussing the practicalities of hardware implementation and unique aspects of working with the Astrobee free‐flyer robots in microgravity. ReSWARM provides a base set of planning and control tools for robotic close proximity operations, demonstrates them in microgravity, and outlines some of the important hardware aspects that future autonomous free‐flyers will need to consider.

Robotics↗

A general flame aerosol route to high-entropy nanoceramics

High-entropy ceramics are an emerging class of materials with fascinating characteristics. However, elemental immiscibility and crystal complexity limit the development of a general synthesis strategy, and common methods yield bulk materials. Here, we introduce a transformative non-equilibrium flame aerosol technique for synthesizing high-entropy nanoceramics. This scalable, one-step process enables the production of high-entropy oxide nanoceramics with an unprecedented diversity of crystal structures, including fluorite-phase materials that integrate up to 22 distinct cation elements. The method’s capacity for entropic stabilization and grain refinement significantly improves the thermal stability of these nanostructures. In a representative application, a Pt-(MgCoNiCuZn)O high-entropy single-atom catalyst showed superior activity and long-term stability, maintaining constant CO 2 conversion over 670 h and dramatically outperforming conventional catalysts. Finally, the general approach opens a vast composition and structure space for the creation of high-entropy oxide nanomaterials for application across diverse fields, including catalysis, energy storage, sensing, and thermal management.

36 MATERIALS SCIENCE↗

Anisotropic Ferromagnetism in CrAu 3 Sb 6

The crystal structure and properties of CrAu 3 Sb 6 are presented, determined by measurements on single crystal and polycrystalline samples and first-principles calculations. The trigonal structure (space group P$\overline{3}$1m) comprises a CdI 2 -like sublattice of AuSb 2 with Cr occupying octahedral holes in a fully ordered triangular array. It can be viewed as a variation of the interesting and well-known families of partially intercalated transition metal dichalcogenides, but with stronger interactions along the stacking direction evidenced by short Cr–Au distances. The compound is metallic and ferromagnetic with a Curie temperature of 164 K. A strong anomalous contribution to the Hall effect is seen in the ferromagnetic state, and quantum oscillations are observed in magnetization at 2 K. Magnetization measurements show that the ordered moments of 1.5 μ B per Cr are oriented along the c-axis with relatively strong magnetocrystalline anisotropy. Electronic structure calculations confirm this uniaxial anisotropy and the important role of spin–orbit coupling in CrAu 3 Sb 6 and reveal strongly favored ferromagnetic ground state consistent with the measured Curie temperature. Through combined experiment and theory, this work provides a detailed picture of the basic properties and behaviors of this uniquely structured, Cr-based, anisotropic ferromagnet.

Crystal structure↗

Nonequilibrium Lattice Dynamics in Photoexcited 2D Perovskites

Abstract Interplay between structural and photophysical properties of metal halide perovskites is critical to their utility in optoelectronics, but there is limited understanding of lattice response upon photoexcitation. Here, 2D perovskites butylammonium lead iodide, (BA) 2 PbI 4 , and phenethylammonium lead iodide, (PEA) 2 PbI 4 , are investigated using ultrafast transient X‐ray diffraction as a function of optical excitation fluence to discern structural dynamics. Both powder X‐ray diffraction and time‐resolved photoluminescence linewidths narrow over 1 ns following optical excitation for the fluence range studied, concurrent with slight redshifting of the optical bandgaps. These observations are attributed to transient relaxation and ordering of distorted lead iodide octahedra stimulated mainly by electron–hole pair creation. The c axis expands up to 0.37% over hundreds of picoseconds; reflections sampling the a and b axes undergo one tenth of this expansion with the same timescale. Post‐photoexcitation appearance of the (110) reflection in (BA) 2 PbI 4 would suggest a transient phase transition, however, through new single‐crystal XRD, reflections are found that violate glide plane conditions in the reported Pbca structure. The static structure space group is reassigned as P 2 1 2 1 2 1 . With this, a nonequilibrium phase transition is ruled out. These findings offer increased understanding of remarkable lattice response in 2D perovskites upon excitation.

36 MATERIALS SCIENCE↗

Magnetic structure of magnetoelectric multiferroic HoFeWO 6

The polar magnetic oxide, HoFeWO6, is synthesized, and its crystal structure, magnetic structure, and thermodynamic properties are investigated. HoFeWO 6 forms the polar crystal structure (space group Pna2 1 (#33)) due to the cation ordering of W 6+ and Fe 3+ . An antiferromagnetic transition at T N = 17 K is accompanied by a significant change in magnetic entropy with a value of ≈ 5 J kg -1 K-1 in a 70 kOe applied field. Temperature dependent neutron diffraction and magnetization data indicate that the Fe sublattice orders in a strongly non-collinear and non-coplanar arrangement below T N . The Fe ordering initially leads to induced ordering of the Ho spins such that the Ho spins also show behavior of long-range ordering that is evident from the neutron diffraction measurements. Below T ≈ 4 K, the Ho spins order independently and pull the Fe spins toward the direction of Ho spins. A comparison with the magnetic structures and corresponding ferroelectric properties of other members of RMWO 6 (R = Y, Sm-Tm, M = Cr, Fe, V) family indicate that the spontaneous polarization is due to the magnetic structure specific to the Fe sublattice through magnetoelectric coupling whereas the polarization is independent of the Ho sublattice.

36 MATERIALS SCIENCE↗

Degenerate Hamiltonian operator in higher-order canonical gravity — The problem and a remedy

Different routes towards canonical formulation of a classical theory result in different canonically equivalent Hamiltonians, while their quantum counterparts are related through appropriate unitary transformation. However, for higher-order theory of gravity although two Hamiltonians emerging from the same action differing by total derivative terms are related through canonical transformation, the difference transpires while attempting canonical quantization, which is predominant in non-minimally coupled higher-order theory of gravity. We follow Dirac’s constraint analysis to formulate phase-space structures, in the presence (case-I) and absence (case-II) of total derivative terms. While the coupling parameter plays no significant role as such for case-I, quantization depends on its form explicitly in case-II, and as a result unitary transformation relating the two is not unique. We also find certain mathematical inconsistencies in case-I, for modified Gauss–Bonnet-Dilatonic coupled action, in particular. Thus, we conclude that total derivative terms indeed play a major role in the quantum domain and should be taken care of a-priori, for consistency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Structural Models and Sequence Alignment Results of the Desulfovibrio vulgaris Proteome

This dataset contains the structural models for the primary transcripts of the Desulfovibrio vulgaris proteome as well as sequence alignment results for a subset of the encoded proteins. For each protein, the five models inferred from AlphaFold 2 are provided. The largest pTM-scoring model for each protein was energy minimized; this minimized structure as well as its AlphaFold pickle output file are also provided. This set of structures represent an alternate source of models for the D. vulgaris proteome to those available in the AlphaFold Protein Structure Database (AFDB). This is a bit more complicated since the proteins reporting in the AFDB originate from an outdated form of the D. vulgaris sequence. The different versions of the D. vulgaris gene annotation are collected in the Chronology subdirectory; further consideration of these changes on the structural space of the proteome are currently underway. For proteins that have been annotated as hypothetical, sequence alignment results from the HHblits and SAdLSA alignment methods are provided. These methods are often more capable to resolve sequence homology than other methods. Therefore, the results from both HHblits and SAdLSA are provided to identify possible homologs for these challenging proteins. Numerous sequence databases are utilized for these alignments. References AlphaFold v2 Multimer: https://doi.org/10.1101/2021.10.04.463034. References HHblits: hhtps://doi.org/10.1186/s12859-019-3019-7. References SAdLSA: hhtps://doi.org/10.3389/fbinf.2021.689960.

59 BASIC BIOLOGICAL SCIENCES↗

Synthesis, structural, and magnetic properties of Heusler-type Mn 2-x Fe 1+x Ge (0.0 ≤ x ≤ 1.0) alloys

Bulk Mn 2-x Fe 1+x Ge (0.0 ≤ x ≤ 1.0) alloys have been synthesized by arc-melting followed by a low temperature homogenization thermal annealing, whereas for comparison purposes the Mn 2 FeGe alloy was also produced in ribbon form by rapid solidification. Here, a study of the structural and magnetic properties is presented. Contrary to theoretical predictions, Mn 2 FeGe crystallizes in a hexagonal DO 19 crystal structure (space group P63/mmc) and orders ferromagnetically with a saturation magnetization (M S ) value of ~1.7 µB/f.u. in the ground state. With the substitution of Fe for Mn in bulk Mn 2-x Fe 1+x Ge, we observed an increase in the FM interactions with a maximum MS value of 5.1 µ B /f.u. for x = 1.0, and a significant progressive increase in the Curie temperature (T C ) in a wide range spanning ~200 K to over 400 K.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

La 4 Co 4 X ( X = Pb , Bi , Sb ) : A demonstration of antagonistic pairs as a route to quasi-low-dimensional ternary compounds

We outline how pairs of strongly immiscible elements, referred to here as antagonistic pairs, can be used to synthesize ternary compounds with low or quasi-reduced-dimensional motifs intrinsically built into their crystal structures. By identifying third elements that are mutually compatible with a given antagonistic pair, ternary compounds can be formed in which the third element segregates the immiscible atoms into spatially separated substructures. Quasi-low-dimensional structural units, such as sheets, chains, or clusters are a natural consequence of the immiscible atoms seeking to avoid close contact in the solid state. Further, as proof of principle, we present the discovery, crystal growth, and basic physical properties of La 4 ⁢Co 4 ⁢$\mathrm{X}$ (X = Pb, Bi, Sb), a family of intermetallic compounds based on the antagonistic pairs Co-Pb and Co-Bi. La 4 ⁢Co 4 ⁢$\mathrm{X}$ adopts an orthorhombic crystal structure (space group Pbam) containing quasi-two-dimensional Co slabs and La-X polyhedra that stack in an alternating manner along the α axis. Consistent with our proposal, the La atoms separate the Co and X substructures, ensuring there are no direct contacts between the members of the immiscible (antagonistic) pair. Within the Co slabs, the atoms occupy the vertices of corner sharing tetrahedra and triangles, and this bonding motif produces narrow electronic bands near the Fermi level that favor magnetism. The Co is moment bearing in each La 4 ⁢Co 4 $\mathrm{X}$ compound studied, and we show that whereas La 4 ⁢Co 4 ⁢Pb behaves as a three-dimensional antiferromagnet with T N =220K, La 4 ⁢Co 4 ⁢Bi and La 4⁢ Co 4 ⁢Sb have behavior consistent with low-dimensional magnetic coupling and ordering, with T N =153K and 143 K, respectively. In addition to the Pb-, Bi-, and Sb-based La 4 ⁢Co 4 ⁢$\mathrm{X}$ compounds, we also were likely able to produce an analogous La 4 ⁢Co 4 ⁢Sn in polycrystalline form, although we were unable to isolate single crystals. We anticipate that identifying and using mutually compatible third elements together with an antagonistic pair represents a generalizable design principle for discovering new materials and new structure types containing low-dimensional substructures.

36 MATERIALS SCIENCE↗