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DOE OSTI2025

Observation of nanoparticle coalescence during core-shell metallic nanowire growth in colloids via nanoscale imaging

The surface morphology and shape of crystalline nanowires significantly influence their functional properties, including phonon transport, electrocatalytic performance, to name but a few. However, the kinetic pathways driving these morphological changes remain underexplored due to challenges in real-space and real-time imaging at single-particle and atomic resolutions. This study investigates the dynamics of shell (Au, Pd, Pt, Fe, Cu, Ni) deposition on AuAg alloy seed nanowires during core-shell formation. By using chiral/non-chiral seed nanowires, advanced imaging techniques, including liquid-phase transmission electron microscopy (LPTEM), cryogenic TEM, and three-dimensional electron tomography, a three-step deposition process is revealed: heterogeneous nucleation, nanoparticle attachment, and coalescence. It is found that colloidal Ostwald ripening, metal reactivity, and deposition amount modulate nanoparticle size and surface roughness, shaping final morphologies. Noble metal nanoparticles (Au, Ag, Pd, Pt) coalesce with seed nanowire along the 〈111〉 direction, distinct from that of other metals. These findings are consistent across different metals, including Ru, Cu, Fe, and Ni, highlighting the hypothesis of these processes in nanowire formation. These findings enhance traditional crystallographic theories and provide a framework for designing nanowire morphology. Additionally, our imaging techniques may be applied to investigate phenomena like electrodeposition, dendrite growth in batteries, and membrane deformation.

Yang, Dahai↗

DOE OSTI2024

DATA-DRIVEN DISCOVERY OF DYNAMICS FROM TIME-RESOLVED COHERENT SCATTERING

This software implements a data-driven framework to uncover mechanistic models of dynamics directly from time-resolved coherent X-ray scattering measurements. It employs neural differential equations to parameterize unknown real-space dynamics and incorporates a computational scattering forward model to relate real-space predictions to reciprocal-space observations.

Zhou, Tao↗

NASA NTRS1994

Redshift distortions of galaxy correlation functions

To examine how peculiar velocities can affect the two-, three-, and four-point redshift correlation functions, we evaluate volume-average correlations for configurations that emphasize and minimize redshift distortions for four different volume-limited samples from each of the CfA, SSRS, and IRAS redshift catalogs. We present the results as the correlation length r(sub 0) and power index gamma of the two-point correlations, bar-xi(sub 0) = (r(sub 0)/r)(exp gamma), and as the hierarchical amplitudes of the three- and four-point functions, S(sub 3) = bar-xi(sub 3)/bar-xi(exp 2)(sub 2) and S(sub 4) = bar-xi(sub 4)/bar-xi(exp 3)(sub 2). We find a characteristic distortion for bar-xi(sub 2), the slope gamma is flatter and the correlation length is larger in redshift space than in real space; that is, redshift distortions 'move' correlations from small to large scales. At the largest scales (up to 12 Mpc), the extra power in the redshift distribution is compatible with Omega(exp 4/7)/b approximately equal to 1. We estimate Omega(exp 4/7)/b to be 0.53 +/- 0.15, 1.10 +/- 0.16, and 0.84 +/- 0.45 for the CfA, SSRS, and IRAS catalogs. Higher order correlations bar-xi(sub 3) and bar-xi(sub 4) suffer similar redshift distortions but in such a way that, within the accuracy of our ananlysis, the normalized amplitudes S(sub 3) and S(sub 4) are insensitive to this effect. The hierarchical amplitudes S(sub 3) and S(sub 4) are constant as a function of scale between 1 and 12 Mpc and have similar values in all samples and catalogs, S(sub 3) approximately equal to 2 and S(sub 4) approximately equal to 6, despite the fact that bar-xi(sub 2), bar-xi(sub 3), and bar-xi(sub 4) differ from one sample to another by large factors (up to a factor of 4 in bar-xi(sub 2), 8 for bar-xi(sub 3), and 12 for bar-xi(sub 4)). The agreement between the independent estimations of S(sub 3) and S(sub 4) is remarkable given the different criteria in the selection of galaxies and also the difference in the resulting range of densities, luminosities, and locations between samples.

Fry, J. N.↗

NASA NTRS2012

Robot Teleoperation and Perception Assistance with a Virtual Holographic Display

Teleoperation of robots in space from Earth has historically been dfficult. Speed of light delays make direct joystick-type control infeasible, so it is desirable to command a robot in a very high-level fashion. However, in order to provide such an interface, knowledge of what objects are in the robot's environment and how they can be interacted with is required. In addition, many tasks that would be desirable to perform are highly spatial, requiring some form of six degree of freedom input. These two issues can be combined, allowing the user to assist the robot's perception by identifying the locations of objects in the scene. The zSpace system, a virtual holographic environment, provides a virtual three-dimensional space superimposed over real space and a stylus tracking position and rotation inside of it. Using this system, a possible interface for this sort of robot control is proposed.

asteroid missions↗

DOE OSTI2022

Computing diffraction patterns of microstructures from phase-field simulations

The diffraction pattern of a material contains information not only on the crystal structures of its constituting phases, but also on its mesoscale spatial distributions of phases, grains, and ferroelastic, ferroelectric, and ferromagnetic domains. While diffraction patterns from experiments such as X-ray diffraction are presented in the reciprocal or Fourier space, mesoscale microstructure models such as the phase-field method naturally produce real-space images of spatial distribution of chemical composition, structural, and ferroic domains. Although one could rather readily compute the Fourier amplitudes of chemical and structural domain distributions generated by mesoscale simulations, they only contain information about the length scale and alignment of the real-space chemical and structure domains. Therefore, a direct comparison between diffraction experiments and mesoscale microstructure simulations is not possible. Here, we develop a theoretical approach to directly compute the crystal diffraction patterns of microstructures predicted by phase-field simulations. In particular, we consider five representative examples of microstructure patterns involving purely compositional domains, a single pair of tetragonal twin structures, multiple twin variants in a hexagonal system, ferroelectric polar vortices, and polycrystalline grains. The results are compared with previous experimental observations as well as X-ray diffraction experiments performed in the present study. Furthermore, the theoretical framework allows one to directly connect material microstructures and diffraction patterns predicted from phase-field simulations and the corresponding diffraction patterns from experiments, and thus providing guidance to experimental diffraction characterization and interpretation of microstructures.

36 MATERIALS SCIENCE↗

NASA NTRS1988

Considerations in development of expert systems for real-time space applications

Over the years, demand on space systems has increased tremendously and this trend will continue for the near future. Enhanced capabilities of space systems, however, can only be met with increased complexity and sophistication of onboard and ground systems. Artificial Intelligence and expert system techniques have great potential in space applications. Expert systems could facilitate autonomous decision making, improve in-orbit fault diagnosis and repair, enhance performance and reduce reliance on ground support. However, real-time expert systems, unlike conventional off-line consultative systems, have to satisfy certain special stringent requirements before they could be used for onboard space applications. Challenging and interesting new environments are faced while developing expert system space applications. This paper discusses the special characteristics, requirements and typical life cycle issues for onboard expert systems. Further, it also describes considerations in design, development, and implementation which are particularly important to real-time expert systems for space applications.

Murugesan, S.↗

DOE OSTI2024

Correction to “Frank–Kasper Phases of Diblock Copolymer Melts Studied with the DPD Model: SCF Results”

In a recent study, (1) we performed the self-consistent field (SCF) calculations of a dissipative particle dynamics (DPD) model of conformationally asymmetric diblock copolymer A-B melts to study the stability of various Frank–Kasper (FK) phases formed by such A-B melts. While all the equations in ref (1) are correct, we did not calculate the dimensionless (mean-field) Helmholtz free energies per chain βf c = βu c,χ + βu c,κ – s c /k B and the dimensionless stresses dβf c /dθ of ordered phases accurately. For example, the dimensionless (nonbonded) internal energy per chain due to the system compressibility βu c,κ = (N/2κ)∑ q βû 0 (|q|)(ϕ̂ A (q) + ϕ̂ B (q) – δ q,0 )(ϕ̂ A (−q) + ϕ̂ B (−q) – δ– q,0 ) should be calculated in the reciprocal space as given (note that βû 0 (|q|) is obtained analytically, and that since ϕ A (r) is real 𝜙̂ A (−𝐪)= $\overline{𝜙̂ A}$(𝐪), i.e., the complex conjugate of ϕ̂ A (q)); this corresponds to numerically evaluating βu c,κ = (N/2κ)∫dr(ϕ A (r) + ϕ B (r) – 1)ψ(r) with ψ(r) ≡ (∫dr′βu 0 (|r–r′|)(ϕ A (r′) + ϕ B (r′) – 1)/V in the real space via the (composite) trapezoidal rule. While the trapezoidal rule is less accurate than the Romberg integration (2) in general, the opposite occurs when the integration domain is periodic; this was pointed out by Matsen in ref (3) and explained in detail in refs (4and5). With our ignorance of this exceptional convergence property of the trapezoidal rule for periodic functions, we calculated all convolutions having the form of ψ(r) in the reciprocal space via the fast Fourier transforms (6) but those having the form of βu c,κ in the real space via Romberg integration; the latter leads to inaccurate results and unfortunately incorrect phase diagrams reported in ref (1), which are corrected here.

He, Juntong↗

NASA NTRS2004

Using Fuzzy Clustering for Real-time Space Flight Safety

To ensure space flight safety, it is necessary to monitor myriad sensor readings on the ground and in flight. Since a space shuttle has many sensors, monitoring data and drawing conclusions from information contained within the data in real time is challenging. The nature of the information can be critical to the success of the mission and safety of the crew and therefore, must be processed with minimal data-processing time. Data analysis algorithms could be used to synthesize sensor readings and compare data associated with normal operation with the data obtained that contain fault patterns to draw conclusions. Detecting abnormal operation during early stages in the transition from safe to unsafe operation requires a large amount of historical data that can be categorized into different classes (non-risk, risk). Even though the 40 years of shuttle flight program has accumulated volumes of historical data, these data don t comprehensively represent all possible fault patterns since fault patterns are usually unknown before the fault occurs. This paper presents a method that uses a similarity measure between fuzzy clusters to detect possible faults in real time. A clustering technique based on a fuzzy equivalence relation is used to characterize temporal data. Data collected during an initial time period are separated into clusters. These clusters are characterized by their centroids. Clusters formed during subsequent time periods are either merged with an existing cluster or added to the cluster list. The resulting list of cluster centroids, called a cluster group, characterizes the behavior of a particular set of temporal data. The degree to which new clusters formed in a subsequent time period are similar to the cluster group is characterized by a similarity measure, q. This method is applied to downlink data from Columbia flights. The results show that this technique can detect an unexpected fault that has not been present in the training data set.

Lee, Charles↗

DOE OSTI2021

Cosmic shear power spectra in practice

Cosmic shear is one of the most powerful probes of Dark Energy, targeted by several current and future galaxy surveys. Lensing shear, however, is only sampled at the positions of galaxies with measured shapes in the catalog, making its associated sky window function one of the most complicated amongst all projected cosmological probes of inhomogeneities, as well as giving rise to inhomogeneous noise. Partly for this reason, cosmic shear analyses have been mostly carried out in real-space, making use of correlation functions, as opposed to Fourier-space power spectra. Since the use of power spectra can yield complementary information and has numerical advantages over real-space pipelines, it is important to develop a complete formalism describing the standard unbiased power spectrum estimators as well as their associated uncertainties. Building on previous work, this paper contains a study of the main complications associated with estimating and interpreting shear power spectra, and presents fast and accurate methods to estimate two key quantities needed for their practical usage: the noise bias and the Gaussian covariance matrix, fully accounting for survey geometry, with some of these results also applicable to other cosmological probes. Here, we demonstrate the performance of these methods by applying them to the latest public data releases of the Hyper Suprime-Cam and the Dark Energy Survey collaborations, quantifying the presence of systematics in our measurements and the validity of the covariance matrix estimate. We make the resulting power spectra, covariance matrices, null tests and all associated data necessary for a full cosmological analysis publicly available.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Biasing topological charge injection in topological matter

Here we explore the interplay between topologies in the momentum and real spaces to formulate a thermodynamic description of nonequilibrium injection of topological charges under external bias. We show that the edge modes engendered by the momentum-space topology can play a functional role of connecting the external reservoirs to the bulk transport of topological charges in the real space. We illustrate our general results with two examples: the spin-torque injection of skyrmions in an electrically biased integer quantum Hall system, and the vortex injection in a topological $p + ip$ superconductor coupled to heat reservoirs. Based on the universal fractional entropy of the Majorana zero modes bound to the vortices, their controllable injection proposed in this work could provide a route for creating and manipulating Majorana fermions.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Characterization and classification of interacting ( 2 + 1 )-dimensional topological crystalline insulators with orientation-preserving wallpaper groups

While free fermion topological crystalline insulators have been largely classified, the analogous problem in the strongly interacting case has been only partially solved. In this work, we develop a characterization and classification of interacting, invertible fermionic topological phases in (2+1) dimensions with charge conservation, discrete magnetic translation and M-fold point group rotation symmetries, which form the group G f = U(1) f × Φ [Z 2 $\rtimes$Z M ] for M = 1,2,3,4, and 6. Φ is the magnetic flux per unit cell. We derive a topological response theory in terms of background crystalline gauge fields, which gives a complete classification of different phases and a physical characterization in terms of quantized response to symmetry defects. We then derive the same classification in terms of a set of real space invariants {$Θ^±_o$} that can be obtained from ground state expectation values of suitable partial rotation operators. We explicitly relate these real space invariants to the quantized coefficients in the topological response theory, and find the dependence of the invariants on the chiral central charge c – of the invertible phase. Finally, when Φ = 0 we derive an explicit map between the free and interacting classifications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

GPAW: An open Python package for electronic structure calculations

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe–Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn–Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Topological Nernst and topological thermal Hall effect in rare-earth kagome ScMn 6 Sn 6

Thermal and thermoelectric measurements are known as powerful tools to uncover the physical properties of quantum materials due to their sensitivity towards the scattering and chirality of heat carriers. We use these techniques to confirm the presence of momentum and real-space topology in ScMn 6 Sn 6 . There is an unconventional dramatic increase in the Seebeck coefficient on entering the transverse conical spiral (TCS) state below $T$ = 200 K, suggesting an unusual scattering of heat carriers. In addition, the observed anomalous thermal Hall effect and the anomalous Nernst effect indicate nonzero Berry curvature in k space. Furthermore, we identify a significant topological contribution to the thermal Hall and Nernst signals in the TCS phase revealing the impacts of real-space Berry curvature. We discuss the presence of the topological thermal Hall effect and topological Nernst effect in the diverse HfFe 6 Ge 6 family. In conclusion, this study illustrates the importance of transverse thermal and thermoelectric measurements to investigate the origin of topological transport in the noncoplanar magnetic phases in this family of kagome metals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1987

TES: A modular systems approach to expert system development for real time space applications

A major goal of the space station era is to reduce reliance on support from ground based experts. The TIMES Expert System (TES) is an application that monitors and evaluates real time data to perform fault detection and fault isolation as it would otherwise be carried out by a knowledgeable designer. The development process and primary features of the TES, the modular system and the lessons learned are discussed.

England, Brenda↗

DOE OSTI2021

Imaging two-dimensional generalized Wigner crystals

The Wigner crystal has fascinated condensed matter physicists for nearly 90 years. Signatures of two-dimensional (2D) Wigner crystals were first observed in 2D electron gases under high magnetic field, and recently reported in transition metal dichalcogenide moiré superlattices. Direct observation of the 2D Wigner crystal lattice in real space, however, has remained an outstanding challenge. Conventional scanning tunnelling microscopy (STM) has sufficient spatial resolution but induces perturbations that can potentially alter this fragile state. Here we demonstrate real-space imaging of 2D Wigner crystals in WSe 2 /WS 2 moiré heterostructures using a specially designed non-invasive STM spectroscopy technique. This employs a graphene sensing layer held close to the WSe 2 /WS 2 moiré superlattice. Local STM tunnel current into the graphene layer is modulated by the underlying Wigner crystal electron lattice in the WSe 2 /WS 2 heterostructure. Different Wigner crystal lattice configurations at fractional electron fillings of n = 1/3, 1/2 and 2/3, where n is the electron number per site, are directly visualized. The n = 1/3 and n = 2/3 Wigner crystals exhibit triangular and honeycomb lattices, respectively, to minimize nearest-neighbour occupations. The n = 1/2 state spontaneously breaks the original C3 symmetry and forms a stripe phase. Here our study lays a solid foundation for understanding Wigner crystal states in WSe 2 /WS 2 moiré heterostructures and provides an approach that is generally applicable for imaging novel correlated electron lattices in other systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1995

Non-standard analysis and embedded software

One model for computing in the future is ubiquitous, embedded computational devices analogous to embedded electrical motors. Many of these computers will control physical objects and processes. Such hidden computerized environments introduce new safety and correctness concerns whose treatment go beyond present Formal Methods. In particular, one has to begin to speak about Real Space software in analogy with Real Time software. By this we mean, computerized systems which have to meet requirements expressed in the real geometry of space. How to translate such requirements into ordinary software specifications and how to carry out proofs is a major challenge. In this talk we propose a research program based on the use of no-standard analysis. Much detail remains to be carried out. The purpose of the talk is to inform the Formal Methods community that Non-Standard Analysis provides a possible avenue to attack which we believe will be fruitful.

Platek, Richard↗

DOE OSTI2025

Excited-State Densities from Time-Dependent Density Functional Response Theory

While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting densities in real space obtained with different exchange-correlation functional approximations or how nonadiabatic approximations developed for energies of states of double-excitation character perform for their densities. Here we derive an expression directly in real space for the excited-state density, which includes the case of nonadiabatic kernels and consequently is able, for the first time, to yield densities of states of double-excitation character. Under some well-defined simplifications, we compare the performance of the local-density approximation and exact-exchange approximation, which are in a sense at the opposite extremes of the fundamental functional approximations, on local and charge-transfer excitations in one-dimensional model systems and show that the dressed Time-Dependent Density Functional Theory (TDDFT) approach gives good densities of double excitations.

approximation↗

DOE OSTI2025

A tale of two polarization paradoxes: The diamagnetic polarization paradox

An accurate calculation of the total polarization charge density in a plasma is essential for a self-consistent determination of the electric field. Yet, the “diamagnetic polarization paradox” refers to the fact that there is a paradoxical factor of 1/2 difference between the pressure-driven “diamagnetic polarization” density calculated using real space drift theory vs action-angle space guiding center and gyrokinetic theory that has not been explained before. Here, we show that both results can be made consistent with one another. Half of the diamagnetic polarization is due to the transformation from the guiding center density to the real space density. The other half is due to the fact that, within the drift kinetic ordering assumptions, the guiding center density should be expressed as the gyroaverage of the density in the limit of vanishing Larmor radius. A comprehensive review of polarization is presented to complete the derivation, and then we derive results that are required for the polarization calculations to agree. Expressions for the diamagnetic polarization density are given that are accurate to first order in amplitude and all orders in gyroradius within the gyrokinetic theory for a constant magnetic field. Applications to Maxwell–Boltzmann particle distribution functions (PDFs), including anisotropic temperature, are presented. Local invariants, like total energy and toroidal momentum, do not generate net polarization effects; the electric and thermodynamic polarizations must precisely cancel. In contrast, anisotropic dependence on the magnetic moment generates a net polarization proportional to the temperature anisotropy. Finally, when sources are present, the equilibrium PDF is approximately the ratio of two orbit averages.

adiabatic theory↗