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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

The emergence of valency in colloidal crystals through electron equivalents

Colloidal crystal engineering of complex, low-symmetry architectures is challenging when isotropic building blocks are assembled. In this study we describe an approach to generating such structures based upon programmable atom equivalents (nanoparticles functionalized with many DNA strands) and mobile electron equivalents (small particles functionalized with a low number of DNA strands complementary to the programmable atom equivalents). Under appropriate conditions, the spatial distribution of the electron equivalents breaks the symmetry of isotropic programmable atom equivalents, akin to the anisotropic distribution of valence electrons or coordination sites around a metal atom, leading to a set of well-defined coordination geometries and access to three new low-symmetry crystalline phases. All three phases represent the first examples of colloidal crystals, with two of them having elemental analogues (body-centred tetragonal and high-pressure gallium), while the third (triple double-gyroid structure) has no known natural equivalent. This approach enables the creation of complex, low-symmetry colloidal crystals that might find use in various technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Dynamic nanodomains dictate macroscopic properties in lead halide perovskites

Lead halide perovskites have emerged as promising materials for solar energy conversion and X-ray detection owing to their remarkable optoelectronic properties. However, the microscopic origins of their superior performance remain unclear. Here we show that low-symmetry dynamic nanodomains present in the high-symmetry average cubic phases, whose characteristics are dictated by the A-site cation, govern the macroscopic behaviour. We combine X-ray diffuse scattering, inelastic neutron spectroscopy, hyperspectral photoluminescence microscopy and machine-learning-assisted molecular dynamics simulations to directly correlate local nanoscale dynamics with macroscopic optoelectronic response. Our approach reveals that methylammonium-based perovskites form densely packed, anisotropic dynamic nanodomains with out-of-phase octahedral tilting, whereas formamidinium-based systems develop sparse, isotropic, spherical nanodomains with in-phase tilting, even when crystallography reveals cubic symmetry on average. We demonstrate that these sparsely distributed isotropic nanodomains present in formamidinium-based systems reduce electronic dynamic disorder, resulting in a beneficial optoelectronic response, thereby enhancing the performance of formamidinium-based lead halide perovskite devices. By elucidating the influence of the A-site cation on local dynamic nanodomains, and consequently, on the macroscopic properties, we propose leveraging this relationship to engineer the optoelectronic response of these materials, propelling further advancements in perovskite-based photovoltaics, optoelectronics and X-ray imaging.

Materials Science↗
DOE OSTI2025

Impact of charge-density-wave pattern on the superconducting gap in Vanadium-based kagome superconductors

Kagome metals AV 3 Sb 5 (A = K, Rb, Cs) provide a compelling platform to explore the interplay between superconductivity (SC) and charge-density-wave (CDW) orders. While distinct CDW orders have been identified in K/RbV 3 Sb 5 versus CsV 3 Sb 5 , their influence on the SC order parameter remains unresolved. Here, we investigate low-energy quasiparticle excitations in AV 3 Sb 5 , uncovering a striking difference in SC gap anisotropy: K/RbV 3 Sb 5 exhibit fully gapped, nearly isotropic s-wave states, in contrast to the strongly anisotropic SC gap in CsV 3 Sb 5 . Impurity scattering introduced via electron irradiation in K/RbV 3 Sb 5 has a minimal impact on low-energy excitations, and it induces an increase in the SC transition temperature T c , consistent with more isotropic s-wave SC competing with CDW order. Our theoretical analysis attributes the observed SC gap anisotropy differences to distinct CDW modulation patterns: the star-of-David structure unique to CsV 3 Sb 5 preserves van Hove singularities near the Fermi level, promoting anisotropic s-wave SC with enhanced T c via bond-order fluctuations. These findings establish a systematic framework for understanding the interplay between SC and CDW orders in AV 3 Sb 5 , driven by electron correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Y-shaped tricatenar azobenzenes – functional liquid crystals with synclinic–anticlinic transitions and spontaneous helix formation

A series of achiral tricatenar rod-like molecules with a 3,5-disubstitution pattern at one end and a single alkyl chain at the other end of a rod-like azobenzene derived core is reported. Depending on temperature and alkyl chain length, these Y-shaped compounds self-assemble into different types of liquid crystalline (LC) phases, ranging from non-tilted and synclinic tilted hexatic, via non-tilted and anticlinic tilted smectic and bicontinuous cubic LC phases, to a spontaneous mirror symmetry broken isotropic liquid (Iso 1 [*]) or a related achiral liquid network phase (Iso 1 ). An additional tilted, but uniaxial smectic phase was observed at the transition between anticlinic and synclinic tilt correlation and was investigated by soft resonant X-ray scattering with respect to possible helix formation. This work provides a new concept for the design of technological interesting azobenzene based LC materials with anticlinic tilted smectic C phases (SmC a ) and with azobenzene units organized in the long range or short range helical network structures of bicontinuous cubic and chiral isotropic liquid phases, respectively. Core fluorination removes all lamellar phases, leaving only the cubic phase over wide temperature ranges, even at ambient temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Revealing temperature-dependent polymer aggregation in solution with small-angle X-ray scattering

We report that improving the morphology of bulk heterojunction active layers remains a primary challenge for organic photovoltaics (OPVs), and much research has been devoted to achieving this through modifying OPV casting solutions to control film formation and crystallinity. Yet, the solution conformation of conjugated polymers used in OPVs is largely unknown. Here, we report observations of temperature dependent aggregation (TDA) through small-angle X-ray scattering (SAXS) investigations of polymer conformation in chlorobenzene:dichlorobenzene casting solvent as a function of temperature for PffBT4T-2OD, a polymer known to display TDA, and its derivative PffBT3T-2OD which displays significantly reduced TDA. We find that, upon cooling below 80 °C, PffBT4T-2OD forms large crystalline aggregates in solution, while its derivative PffBT3T-2OD forms mostly amorphous aggregates of similar size with some evidence of short-range order. This change in solution aggregation behavior is reflected in the lack of gelation by PffBT3T-2OD upon film deposition by spin coating. Grazing-incidence wide-angle X-ray scattering (GIWAXS) revealed a preferred face-on π–π stacking orientation for PffBT3T-2OD films while PffBT4T-2OD's π–π stacking peak was isotropic. We combine these findings to suggest that the presence of crystalline seed aggregates in PffBT4T-2OD solution quickly form an isotropic crystallite network upon cooling while PffBT3T-2OD's amorphous aggregates more slowly crystallize resulting in improved processability of PffBT3T-2OD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Decay of skeins of dislocations in cholesterics: rewiring Conway's tangles into necklaces of bangles

Knotted and linked skeins of vortices and disclinations generated, respectively, by symmetry-breaking normal → superfluid and isotropic → nematic phase transitions are known to untie, by rewiring of their crossings, into independent unknots that finally shrink and collapse until the defect-free ground state is reached. We demonstrate that the decay of skeins of dislocations, generated by the isotropic → cholesteric phase transition within a cylinder/cylinder gap, leads to stable necklace-like states made of numerous minimal loops, called bangles, tethered to kinks of much larger loops called cargo. We analyze the topological decay of skeins of dislocations in terms of the Conway–Kauffman theory of knots, showing that the necklace state results from rewiring of crossings triggered by collisions of tangles with their numerator closure. We point out that, in general, for symmetry reasons, kinks on edge dislocations are chiral. Their handedness, right or left, directly depends on the sign of kinks on which they are localized. In cholesterics with intrinsic chirality, the energy of kinks bearing bangles depends on their handedness. For this reason, within necklaces, all bangles are tethered to kinks of the same sign.

Lee, Jun-Yong [International Institute for Sustain↗
DOE OSTI2020

Reconnection from a turbulence perspective

The spectral properties associated with laminar, anti-parallel reconnection are examined using a 2.5D kinetic particle in cell simulation. Both the reconnection rate and the energy spectrum exhibit three distinct phases: an initiation phase where the reconnection rate grows, a quasi-steady phase, and a declining phase where both the reconnection rate and the energy spectrum decrease. During the steady phase, the energy spectrum exhibits approximately a double power law behavior, with a slope near −5/3 at wave numbers smaller than the inverse ion inertial length and a slope steeper than −8/3 for larger wave numbers up to the inverse electron inertial length. This behavior is consistent with a Kolmogorov energy cascade and implies that laminar reconnection may fundamentally be an energy cascade process. Consistent with this idea is the fact that the reconnection rate exhibits a rough correlation with the energy spectrum at wave numbers near the inverse ion inertial length. The 2D spectrum is strongly anisotropic with most energy associated with the wave vector direction normal to the current sheet. Reconnection acts to isotropize the energy spectrum, reducing the Shebalin angle from an initial value of 70° to about 48° (nearly isotropic) by the end of the simulation. The distribution of energy over length scales is further analyzed by dividing the domain into spatial subregions and employing structure functions.

Adhikari, S. (ORCID:0000000321607066)↗
DOE OSTI2024

Weak magnetohydrodynamic turbulence theory revisited

Two recent papers, P. H. Yoon and G. Choe, Phys. Plasmas 28, 082306 (2021) and Yoon et al., Phys. Plasmas 29, 112303 (2022), utilized in the derivation of the kinetic equation for the intensity of turbulent fluctuations the assumption that the wave spectra are isotropic, that is, the ensemble-averaged magnetic field tensorial fluctuation intensity is given by the isotropic diagonal form, ⟨δBiδBj⟩k=⟨δB2⟩kδij. However, it is more appropriate to describe the incompressible magnetohydrodynamic turbulence involving shear Alfvénic waves by modeling the turbulence spectrum as being anisotropic. That is, the tensorial fluctuation intensity should be different in diagonal elements across and along the direction of the wave vector, ⟨δBiδBj⟩k=12 ⟨δB⊥2⟩k(δij−kikj/k2)+⟨δB∥2⟩k(kikj/k2). In the present paper, we thus reformulate the weak magnetohydrodynamic turbulence theory under the assumption of anisotropy and work out the form of nonlinear wave kinetic equation.

Physics↗
DOE OSTI2024

Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone

Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction (UED) of cyclobutanone is predicted and analyzed. After excitation into the n-3s Rydberg state (S2), cyclobutanone can relax through two S2/S1 conical intersections, one characterized by compression of the CO bond and the other by dissociation of the α–CC bond. Subsequent transfer into the ground state (S0) is then achieved via two additional S1/S0 conical intersections that lead to three reaction pathways: α ring-opening, ethene/ketene production, and CO liberation. The isotropic gas-phase UED signal is predicted from the multistate MASH simulations, allowing for a direct comparison to the experimental data. This work, which is a contribution to the cyclobutanone prediction challenge, facilitates the identification of the main photoproducts in the UED signal and thereby emphasizes the importance of dynamics simulations for the interpretation of ultrafast experiments.

Chemistry↗
DOE OSTI2025

Mapping the structural–mechanical landscape of amorphous carbon with ReaxFF molecular dynamics

We use ReaxFF molecular dynamics (MD) to investigate the relationship between structural and mechanical properties in bulk and nanostructured amorphous carbon (a-C). The liquid-quench MD method is used to generate isotropic bulk samples with mass densities ranging from 0.96 to 3.29 g/cm3. Structural analysis identifies two types of structures with distinct short- and medium-range order: lower-density sp2-dominated a-C, which is characterized by a bimodal ring-size distribution, and higher-density sp3-dominated tetrahedral amorphous carbon (ta-C), exhibiting a unimodal ring-size distribution. Stress–strain MD simulations and analysis reveal how an atomistic structure impacts elastic properties and post-yield atomic rearrangements. All stretched structures demonstrate elastic isotropy and plasticity driven by a ring-size expansion mechanism reflected in changes in ring statistics. The plastic region is substantially larger in ta-C than in a-C due to the post-yield shift from sp3 to sp2 C dominant bonding. In both a-C and ta-C, ultimate failure occurs when a reactive crack, traversed by long sp chains, forms and propagates predominantly perpendicular to the direction of the applied strain. Oxygen infiltration into the fractured region significantly reduces stress resistance, primarily through the early rupture of long sp chains. MD simulations and analysis are extended to a-C slabs, a-C nanotubes, and partially a-C nanotubes. The latter nanostructure highlights the differences between the elastically isotropic a-C walls, which develop circumferential cracking, and the crystalline walls, which tear along crystallographic directions. These results provide a strong foundation for further computational characterization of a-C materials.

Dernov, A. (ORCID:0009000004220973)↗
DOE OSTI2026

Revisiting the Anisotropic Complex Refractive Indices of Sodium Nitrate for Interpretation of the Reflectance Spectrum of Pressed Pellets

Reflectance spectroscopy is notoriously confounding in that the measured spectral response is highly dependent upon the morphology of the sample. Fortunately, all such perturbations are neatly encoded by the complex refractive index of the sample. Herein, we seek to quantitatively model the measured infrared reflectance spectrum of a specularly flat pressed pellet sample of the birefringent compound, sodium nitrate. Single crystals of sodium nitrate were synthesized via a slow evaporation process and spectroscopically analyzed using polarization-dependent infrared single-angle reflectance spectroscopy. The anisotropic complex refractive index was measured from 7500 to 300 cm-1 (1.33 to 33.33 µm). The deduced anisotropic optical constants were found to be consistent with those previously reported. Once measured and validated, the optical constants were applied to model the pressed pellet reflectance spectrum. It was evident that an average of the anisotropic refractive indices was insufficient to account for the measured pellet reflectance. In order to account for contributions of all possible microcrystalline orientations within the pellet, the Python package PYELLI was used to calculate a basis set of orientation-dependent reflection spectra spanning the distinct ? and ? Euler rotations of the uniaxial crystal. When the population of orientations was allowed to vary freely in a spectral fit analysis, the fit-deduced orientations were tightly clustered along f = 45º, hinting at residual anisotropy in the pressed pellet sample. Conversely, an equally valid spectral fit (with marginally worse fit metric) was obtained when the population was constrained to an isotropic distribution of orientations. Subsequent non-zero cross-polarization reflectance measurements likewise suggested anisotropy in the pellet. However, both grazing incidence wide-angle x-ray scattering and scanning electron microscopy measurements revealed that the microcrystal orientations at the surface of the pressed pellet sample were isotropically distributed (and that the average crystallite size was larger than ?/10). Application of the measured complex refractive indices for modeling the reflectance spectrum of the pressed pellet, and rectification of these seemingly contradictory observations will be discussed.

Wilhelm, Michael J.↗
DOE OSTI2022

Efficient computation of N -point correlation functions in D dimensions

We present efficient algorithms for computing the N-point correlation functions (NPCFs) of random fields in arbitrary D-dimensional homogeneous and isotropic spaces. Such statistics appear throughout the physical sciences and provide a natural tool to describe stochastic processes. Typically, algorithms for computing the NPCF components have $\mathscr O$(n N ) complexity (for a dataset containing n particles); their application is thus computationally infeasible unless N is small. By projecting the statistic onto a suitably defined angular basis, we show that the estimators can be written in a separable form, with complexity $\mathscr O$(n 2 ) or $\mathscr O$(n g log n g ) if evaluated using a Fast Fourier Transform on a grid of size n g . Our decomposition is built upon the D-dimensional hyperspherical harmonics; these form a complete basis on the (D – 1) sphere and are intrinsically related to angular momentum operators. Concatenation of (N – 1) such harmonics gives states of definite combined angular momentum, forming a natural separable basis for the NPCF. As N and D grow, the number of basis components quickly becomes large, providing a practical limitation to this (and all other) approaches: However, the dimensionality is greatly reduced in the presence of symmetries; for example, isotropic correlation functions require only states of zero combined angular momentum. We provide a Julia package implementing our estimators and show how they can be applied to a variety of scenarios within cosmology and fluid dynamics. The efficiency of such estimators will allow higher-order correlators to become a standard tool in the analysis of random fields.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

In-field critical current and pinning mechanisms at 4.2 K of Zr-added REBCO coated conductors

The critical current and pinning mechanisms at 4.2 K have been studied over a magnetic field range of 0–14 T for Zr-added (0, 5 and 15 mol.%) REBa 2 Cu 3 O 7-x (REBCO and RE = rare earth) coated conductors fabricated by advanced metal organic chemical vapor deposition (A-MOCVD). It is found that the (Ba + Zr)/Cu content in Zr-added (5 and 15 mol.%) REBCO affects the critical current at 77 K, 0 T as well as density, continuity and shape of BaZrO 3 (BZO) self-assembled nanocolumns and RE 2 O 3 in-plane precipitates that significantly enhance the pinning force density Fp(H) as well as isotropic pinning landscape at 4.2 K. In addition to bell-shape dependence of critical current density, J c , at 4.2 K with (Ba + Zr)/Cu content we observed an unusual Fp(H) behavior correlated to particular type of pinning centers, morphology and distribution that have been revealed by TEM microstructure analysis. By fitting the Dew–Hughes equation of the pinning force density Fp(H) at 4.2 K we extract the scaling behaviors of the Fp(H) associated with the competition of pinning mechanisms driven by vertically-aligned BZO nanorods and in-plane RE 2 O 3 pinning defects. This result sheds light on approaches towards interactive control of strong and isotropic pinning centers in Zr-added REBa 2 Cu 3 O 7-x (REBCO and RE = rare earth) coated conductors, and especially understanding the correlation between microstructural characteristics and vortex pinning mechanisms at 4.2 K in high magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Substantial reduction of the anisotropy in the critical current densities J c of Ni-doped CaKFe 4 As 4 single crystals by chemical and irradiation-induced disorder

Here, we demonstrate that the anisotropy in the critical current densities, J c , of CaK(Fe 1–x Ni x ) 4 As 4 (x = 0, 0.015, 0.025, and 0.030) single crystals reduces with increasing chemical and irradiation-induced disorder. The magnetic field dependences of J c are analyzed by performing magnetization measurements with H applied parallel and perpendicular to the crystallographic c-axis. The results show that undoped crystals display large anisotropies in Jc due to an enhancement of the vortex pinning with H applied parallel to the crystallographic ab-planes. This anisotropy reduces substantially as Ni addition increases. Moreover, we found that random disorder introduced by proton irradiation enhances mainly the vortex pinning for H parallel to the c-axis. Consequently, using adequate fluencies, the vortex pinning at low temperatures in both undoped and doped samples becomes close to isotropic. These results make the CaKFe 4 As 4 system promising for applications that require isotropic J c under magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Two distinctive regimes in the charge transport of a magnetic topological ultra thin film

Abstract The effect of the magnetic impurities on the charge transport in a magnetic topological ultra-thin film (MTF) is analytically investigated by applying the semi-classical Boltzmann framework through a modified relaxation-time approximation. Our results for the relaxation time of electrons as well as the charge conductivity of the system exhibit two distinct regimes of transport. We show that the generated charge current in a MTF is always dissipative and anisotropic when both conduction bands are involved in the charge transport. The magnetic impurities induce a chirality selection rule for the transitions of electrons which can be altered by changing the orientation of the magnetic impurities. On the other hand, when a single conduction band participates in the charge transport, the resistivity is isotropic and can be entirely suppressed due to the corresponding chirality selection rule. Our findings propose a method to determine an onset thickness at which a crossover from a three-dimensional magnetic topological insulator to a (two-dimensional) MTF occurs.

Sabzalipour, Amir (ORCID:0000000195830880)↗
DOE OSTI2023

Updated constraints on primordial black hole evaporation

The Hawking evaporation process, leading to the production of detectable particle species, constrains the abundance of light black holes, presumably of primordial origin. Here, we reconsider and correct constraints from soft gamma-ray observations, including of the gamma-ray line, at 511 keV, produced by electron-positron pair-annihilation, where positrons originate from black hole evaporation. First, we point out that the INTEGRAL detection of the Large Magellanic Cloud provides one of the strongest bounds attainable with present observations; and that future MeV gamma-ray telescopes, such as GECCO, will greatly enhance such constraints. Second, we discuss issues with previous limits from the isotropic flux at 511 keV and we provide updated, robust constraints from recent measurements of the diffuse Galactic soft gamma-ray emission and from the isotropic soft gamma-ray background.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

A multishock model for the density variance of anisotropic, highly magnetized, supersonic turbulence

ABSTRACT Shocks form the basis of our understanding for the density and velocity statistics of supersonic turbulent flows, such as those found in the cool interstellar medium (ISM). The variance of the density field, $\sigma ^2_{\rho /\rho _0}$, is of particular interest for molecular clouds (MCs), the birthplaces of stars in the Universe. The density variance may be used to infer underlying physical processes in an MC, and parametrizes the star formation (SF) rate of a cloud. However, models for $\sigma ^2_{\rho /\rho _0}$ all share a common feature – the variance is assumed to be isotropic. This assumption does not hold when a trans-/sub-Alfvénic mean magnetic field, ${B}_0$, is present in the cloud, which observations suggest is relevant for some MCs. We develop an anisotropic model for $\sigma _{\rho /\rho _0}^2$, using contributions from hydrodynamical and fast magnetosonic shocks that propagate orthogonal to each other. Our model predicts an upper bound for $\sigma _{\rho /\rho _0}^2$ in the high Mach number $(\mathcal {M})$ limit as small-scale density fluctuations become suppressed by the strong ${B}_0$. The model reduces to the isotropic $\sigma _{\rho /\rho _0}^2\!-\!\mathcal {M}$ relation in the hydrodynamical limit. To validate our model, we calculate $\sigma _{\rho /\rho _0}^2$ from 12 high-resolution, three-dimensional, supersonic, sub-Alfvénic magnetohydrodynamical (MHD) turbulence simulations and find good agreement with our theory. We discuss how the two MHD shocks may be the bimodally oriented overdensities observed in some MCs and the implications for SF theory in the presence of a sub-Alfvénic ${B}_0$. By creating an anisotropic, supersonic density fluctuation model, this study paves the way for SF theory in the highly anisotropic regime of interstellar turbulence.

Beattie, James R.↗
DOE OSTI2024

Baryon acoustic oscillation theory and modelling systematics for the DESI 2024 results

This paper provides a comprehensive overview of how fitting of baryon acoustic oscillations (BAO) is carried out within the upcoming Dark Energy Spectroscopic Instrument’s (DESI) 2024 results using its DR1 data set, and the associated systematic error budget from theory and modelling of the BAO. We derive new results showing how non-linearities in the clustering of galaxies can cause potential biases in measurements of the isotropic (⁠α iso ⁠) and anisotropic (⁠α ap ) BAO distance scales, and how these can be effectively removed with an appropriate choice of reconstruction algorithm. We then demonstrate how theory leads to a clear choice for how to model the BAO and develop, implement, and validate a new model for the remaining smooth-broad-band (i.e. without BAO) component of the galaxy clustering. Finally, we explore the impact of all remaining modelling choices on the BAO constraints from DESI using a suite of high-precision simulations, arriving at a set of best practices for DESI BAO fits, and an associated theory and modelling systematic error. Overall, our results demonstrate the remarkable robustness of the BAO to all our modelling choices and motivate a combined theory and modelling systematic error contribution to the post-reconstruction DESI BAO measurements of no more than 0.1 per cent (0.2 per cent) for its isotropic (anisotropic) distance measurements. We expect the theory and best practices laid out to here to be applicable to other BAO experiments in the era of DESI and beyond.

79 ASTRONOMY AND ASTROPHYSICS↗