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DOE OSTI2022

Interaction-induced velocity renormalization in magic-angle twisted multilayer graphene

Abstract Twistronics heterostructures provide a novel route to control the electronic single particle velocity and thereby to engineer strong effective interactions. Here we show that the reverse may also hold, i.e. that these interactions strongly renormalize the band structure. We demonstrate this mechanism for alternating-twist magic-angle three- and four-layer graphene at charge neutrality and in the vicinity of a phase transition which can be described by an Ising Gross-Neveu critical point corresponding, e.g. to the onset of valley Hall or Hall order. While the non-interacting model displays massless Dirac excitations with strongly different velocities, we show that interaction corrections make them equal in the infrared. However, the renormalization group flow of the velocities and of the coupling to the critical bosonic mode is strongly non-monotonic and dominated by the vicinity of a repulsive fixed point. We predict experimental consequences of this theory for tunneling and transport experiments and discuss the expected behavior at other quantum critical points, including those corresponding to intervalley coherent ordering.

Classen, Laura↗

DOE OSTI2026

Reduced-action-integral approach for photon-photon interactions in vacuum

Electromagnetic waves propagating through vacuum can polarize virtual electron–positron pairs; this polarization, in turn, nonlinearly modifies their propagation. A semi-classical nonlinear wave equation describing the propagation is derived from the Euler–Heisenberg Lagrangian density, which captures vacuum polarization effects up to the one-loop level. In this article, we present a reduced-actionintegral approach that enables rapid modeling of nonlinear phenomena arising from the Euler– Heisenberg Lagrangian. Application of the variational principle to the reduced action provides equations of motion for familiar light-pulse parameters, such as spot size, phase, polarization, and phase-front curvature, without requiring full-field simulations. Three examples demonstrate the utility of the approach: phase modulation, birefringence, and frequency mixing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Microscopic Mechanisms of Glasslike Lattice Thermal Transport in Cubic Cu 12 Sb 4 S 13 Tetrahedrites

Materials based on cubic tetrahedrites (Cu 12 Sb 4 S 13 ) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity (κ L ). We explain the microscopic origin of the glasslike κ L in Cu 12 Sb 4 S 13 by explicitly treating anharmonicity up to quartic terms for both phonon energies and phonon scattering rates. We show that the strongly unstable phonon modes associated with trigonally coordinated Cu atoms are anharmonically stabilized above approximately 100 K and continue hardening with increasing temperature in accord with experimental data. This temperature-induced hardening effect reduces scattering of heat carrying acoustic modes by reducing the available phase space for three-phonon processes, thereby balancing the conventional ∝ T increase in scattering due to phonon population and yielding nearly temperature independent κ L . Furthermore, we find that very strong phonon broadening leads to a qualitative breakdown of the conventional phonon-gas model and modify the dominant heat transport mechanism from the particlelike phonon wave packet propagation to incoherent contributions described by the off-diagonal terms in the heat-flux operator, which are typically prevailing in glasses and disordered crystals. Furthermore, our work paves the way to a deeper understanding of glasslike thermal conductivity in complex crystals with strong anharmonicity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe 3+ chalcogenide chain

Motivated by recent developments in the study of quasi-one-dimensional iron systems with Fe 2+ , we comprehensively study an Fe 3+ chalcogenide chain system. Based on first-principles calculations, the Fe 3+ chain has a similar electronic structure to that discussed before for the Fe 2+ chain, because of the similar Fe⁢𝑋 4 (𝑋 = S or Se) tetrahedron-chain geometry. Furthermore, a three-orbital electronic Hubbard model for this chain was constructed using the density matrix renormalization group method. A robust antiferromagnetic coupling was unveiled in the chain direction. In addition, in the intermediate electronic correlation 𝑈/𝑊 region, we found an interesting orbital-selective Mott phase with the coexistence of localized and itinerant electrons (𝑈 is the on-site Hubbard repulsion, while 𝑊 is the electronic bandwidth) based on the orbital-selective behavior observed in the charge fluctuations. Furthermore, we do not observe any obvious pairing tendency in the Fe 3+ chain in the electronic-correlation 𝑈/𝑊 region, where superconducting pairing tendencies were reported before in iron ladders. This suggests that superconductivity is unlikely to emerge in the Fe 3+ systems. Finally, our results clearly establish the similarities and differences between Fe 2+ and Fe 3+ iron chains, as well as iron ladders.

density matrix renormalization group↗

DOE OSTI2026

Dataset_for_Molecular_Motion_Below_the_Glass_Transition_A_Solid-State_NMR_Study_of_Siloxane_Polymer_Dynamics Study

This dataset contains solid-state 1H and 13C NMR relaxometry data, differential scanning calorimetry (DSC) data, and size exclusion chromatography (SEC/GPC) data supporting the study of sub-glass-transition (sub-Tg) molecular dynamics in a composition- and sequence-controlled series of diphenyl-substituted polysiloxanes (PDMS, 14Ph, 33Ph, 50Ph, 67Ph, and 100Ph; 0–100% diphenylsiloxane content by mole).All solid-state NMR data were acquired on a 200 MHz Bruker Avance III HD spectrometer using a static 7 mm HX probe or a 4 mm HX probe under 4 kHz magic-angle spinning. Raw Bruker TopSpin experiment folders are included for: (1) variable-temperature 1H lineshape measurements used to determine linewidth (FWHM) as a function of temperature across the glass transition; (2) 1H T1 (saturation recovery with solid-echo detection), probing nanosecond-scale dynamics near the 1H Larmor frequency; (3) 1H T1rho (direct spin-lock, 62.5 kHz), probing microsecond-scale segmental dynamics; (4) 13C-detected Lee–Goldburg cross-polarization 1H T1rho (LGCPH T1rho) for 33Ph and 50Ph, resolving aromatic and aliphatic proton environments; and (5) 13C T1 relaxation for 33Ph and 50Ph. Differential scanning calorimetry data (TA Instruments DSC 25, −150 to +120 °C, up to +300 °C for 100Ph, 10 °C/min) are included for all six compositions and support the glass-transition temperatures in Table 1 and Figure 1. Size exclusion chromatography data (Agilent 1200 Series, PL-Gel 300 mixed-C column, THF mobile phase, polystyrene calibration standards) are included for the three synthesized copolymers (33Ph, 50Ph, 67Ph) and support the number-average molecular weights in Table 1. Processed data include per-composition relaxation-time summaries (Excel), curve-fitting and Bloembergen-Purcell-Pound (BPP) model analysis notebooks (Jupyter/Python), and Igor Pro (.pxp) master files used to generate the manuscript's figures.

Bloembergen-Purcell-Pound theory↗

NASA NTRS1972

Magnetism, dimensional changes, and magnetic transitions in hydrated cesium manganese chloride

Dimensional changes (strain) along the three principal crystal axes of the antiferromagnet CsMnCl3-2H2O are studied as a function of magnetic field and temperature in the antiferromagnetic, spin flopped, and paramagnetic phases. Changes in dimensions through the phase transitions between the magnetic states are examined. By applying the molecular field model and utilizing all available information, magnetic properties of CsMnCl3-2H2O are determined. The possible usefulness of this material in a magnetic refrigeration cycle is evaluated.

Woollam, J. A.↗

NASA NTRS1972

Oxygen isotope cosmothermometer.

Variations in oxygen isotopic abundances of meteoritic minerals, chondrules, whole meteorites, and planets are discussed in terms of a model involving isotopic exchange between primordial dust and a cooling solar nebular gas. From the temperature-dependence of the isotopic fractionation factors, temperatures have been assigned to the processes of initial condensation, chondrule formation, and planetary accretion. Separated phases from carbonaceous chondrites fall into three isotopic groups representing widely differing conditions of formation: (1) low-iron olivine and pyroxene, and calcium-aluminum silicates condensed at temperatures above 1000 K; (2) high-iron olivine and pyroxene melted to form chondrules after prior cooling and exchange to temperatures of 530-620 K; and (3) hydrous silicates condensed at temperatures below 400 K.

Onuma, N.↗

NASA NTRS1977

Electron kinematics in a plasma focus

The results of numerical integrations of the three-dimensional relativistic equations of motion of electrons subject to given electric and magnetic fields are presented. Fields due to two different models are studied: (1) a circular distribution of current filaments, and (2) a uniform current distribution; both the collapse and the current reduction phases are studied in each model. Decreasing current in the uniform current model yields 100 keV electrons accelerated toward the anode and, as for earlier ion computations, provides general agreement with experimental results.

Hohl, F.↗

NASA NTRS1978

Continued investigation of potential application of Omega navigation to civil aviation

Major attention is given to an analysis of receiver repeatability in measuring OMEGA phase data. Repeatability is defined as the ability of two like receivers which are co-located to achieve the same LOP phase readings. Specific data analysis is presented. A propagation model is described which has been used in the analysis of propagation anomalies. Composite OMEGA analysis is presented in terms of carrier phase correlation analysis and the determination of carrier phase weighting coefficients for minimizing composite phase variation. Differential OMEGA error analysis is presented for receiver separations. Three frequency analysis includes LOP error and position error based on three and four OMEGA transmissions. Results of phase amplitude correlation studies are presented.

Baxa, E. G., Jr.↗

NASA NTRS1982

The dynamic flexural response of propeller blades

The determination of the torsional constants of three blade models having NACA four-digit symmetrical airfoil cross sections is presented. Values were obtained for these models analytically and experimentally. Results were also obtained for three other models having rectangular, elliptical, and parabolic cross sections. Complete modal analyses were performed for five blade models. The identification of modal parameters was done for cases when the blades were modeled as either undamped or damped multi-degree-of-freedom systems. For the experimental phase of this study, the modal testing was performed using a Dual Channel FFT analyzer and an impact hammer (which produced an impulsive excitation). The natural frequency and damping of each mode in the frequency range up to 2 kHz were measured. A small computer code was developed to calculate the dynamic response of the blade models for comparison with the experimental results. A comparison of the undamped and damped cases was made for all five blade models at the instant of maximum excitation force. The program was capable of handling models where the excitation forces were distributed arbitrarily along the length of the blade.

Djordjevic, S. Z.↗

NASA NTRS1982

An analytical approach to thermal modeling of Bridgman-type crystal growth. I - One-dimensional analysis

A relatively simple one-dimensional thermal model of the Bridgman growth process has been developed which is applicable to the growth of small diameter samples with conductivities similar to those of metallic alloys. The heat flow in a translating rod is analyzed in a way that is applicable to Biot numbers less than unity. The model accommodates an adiabatic zone, different heat transfer coefficients in the hot and cold zones, and changes in sample material properties associated with phase change. The analysis is applied to several simplified cases. The effect of the rod's motion is studied in a three-zone furnace for a rod sufficiently long that end effects can be neglected; end effects are then investigated for a motionless rod. Finally, the addition of a fourth zone, an independently controlled booster heater between the main heater and the adiabatic zone, is evaluated for its ability to increase the gradient in the sample at the melt interface and to control the position of the interface.

Naumann, R. J.↗

NASA NTRS1983

Catalytic Combustion of Propane/Air Mixtures on Platinum

A honeycomb catalyst of platinum (4.2 kg/cu m loading) over cordierite, with gamma-alumina washcoat, a cross section of 2.4 x 2.4 sq cm, a length of 7.6 cm, and a characteristic channel diameter of 1.4 mm is used as a steady flow reactor. Measurements are made with C3H8/air mixtures at 650 to 800 K inlet temperatures, 110 KPa pressure, 10 to 40 m/s inlet velocity, 0.19 to 0.32 equivalence ratios, and approximately 1.5 mole percent water content. The measured quantities are the substrate tempeature at ten axial locations, the exhaust gas temperature, the exhaust concentrations of CO, CO2, O2, and total hydrocarbons, and the pressure drop across the monolith. The measured quantities are compared with those computed with a two-dimensional steady-state model for axial and radial convection and diffusion of mass, momentum, energy and homogeneous (three overall reactions) and heterogeneous (infinitely fast) reactions. It is found that, under the tested conditions, most of the fuel is converted to CO2 and H2O at the surface. Gas-phase reactions tend rapidly to become more important as the temperature and equivalence ratio are increased and the flow velocity is decreased. Surface fuel conversion is much more rapid than fuel diffusion, resulting in diffusion-controlled oxidation.

Bruno, C.↗

NASA NTRS1994

Semi-span model testing in the national transonic facility

The present work was motivated by an ongoing research program at NASA Langley Research Center to develop a semi-span testing capability for the National Transonic Facility (NTF). This test technique is being investigated as a means to design and optimize high-lift devices at flight Reynolds numbers in a ground test facility. Even though the freestream Mach numbers of interest are around .20, the flow around a transport wing with high lift devices deployed may contain regions of compressible flow. Thus to properly model the flow physics, a compressible flow solver may be required. However, the application of a compressible flow solver at low Mach numbers can be problematic. The objective of this phase of the project is to directly compare the performance of two widely used three-dimensional compressible Navier-Stokes solvers at low Mach numbers to both experimental data and to results obtained from an incompressible Navier-Stokes solver. The geometries of interest are two isolated wings with different leading edge sweep angles. The compressible Navier-Stokes solvers chosen, TLNS3D-MB and CFL3D, which were developed at NASA Langley Research Center (LaRC), represent the current state-of-the-art in compressible 3-D Navier-Stokes solvers. The incompressible Navier-Stokes solver, INS3D-UP, developed recently at NASA Ames Research Center (ARC), represents the current state-of-the-art in incompressible Navier-Stokes solvers.

Chokani, Ndaona↗

NASA NTRS1995

Three-Dimensional Simulation of Traveling-Wave Tube Cold-Test Characteristics Using MAFIA

The three-dimensional simulation code MAFIA was used to compute the cold-test parameters - frequency-phase dispersion, beam on-axis interaction impedance, and attenuation - for two types of traveling-wave tube (TWT) slow-wave circuits. The potential for this electromagnetic computer modeling code to reduce the time and cost of TWT development is demonstrated by the high degree of accuracy achieved in calculating these parameters. Generalized input files were developed for ferruled coupled-cavity and TunneLadder slow-wave circuits. These files make it easy to model circuits of arbitrary dimensions. The utility of these files was tested by applying each to a specific TWT slow-wave circuit and comparing the results with experimental data. Excellent agreement was obtained.

Kory, Carol L.↗

NASA NTRS1994

Topological analysis of the CfA redshift survey

We study the topology of large-scale structure in the Center for Astrophysics Redshift Survey, which now includes approximately 12,000 galaxies with limiting magnitude m(sub B) is less than or equal to 15.5. The dense sampling and large volume of this survey allow us to compute the topology on smoothing scales from 6 to 20/h Mpc; we thus examine the topology of structure in both 'nonlinear' and 'linear' regimes. On smoothing scales less than or equal to 10/h Mpc this sample has 3 times the number of resolution elements of samples examined in previous studies. Isodensity surface of the smoothed galaxy density field demonstrate that coherent high-density structures and large voids dominate the galaxy distribution. We compute the genus-threshold density relation for isodensity surfaces of the CfA survey. To quantify phase correlation in these data, we compare the CfA genus with the genus of realizations of Gaussian random fields with the power spectrum measured for the CfA survey. On scales less than or equal to 10/h Mpc the observed genus amplitude is smaller than random phase (96% confidence level). This decrement reflects the degree of phase coherence in the observed galaxy distribution. In other words the genus amplitude on these scales is not good measure of the power spectrum slope. On scales greater than 10/h Mpc, where the galaxy distribution is rougly in the 'linear' regime, the genus ampitude is consistent with the random phase amplitude. The shape of the genus curve reflects the strong coherence in the observed structure; the observed genus curve appears broader than random phase (94% confidence level for smoothing scales less than or equal to 10/h Mpc) because the topolgoy is spongelike over a very large range of density threshold. This departre from random phase consistent with a distribution like a filamentary net of 'walls with holes.' On smoothing scales approaching approximately 20/h Mpc the shape of the CfA genus curve is consistent with random phase. There is very weak evidence for a shift of the genus toward a 'bubble-like' topology. To test cosmological models, we compute the genus for mock CfA surveys drawn from large (L greater than or approximately 400/h Mpc) N-body simulations of three variants of the cold dark matter (CDM) cosmogony. The genus amplitude of the 'standard' CDM model (omega h = 0.5, b = 1.5) differs from the observations (96% confidence level) on smoothing scales is less than or approximately 10/h Mpc. An open CDM model (omega h = 0.2) and a CDM model with nonzero cosmological constant (omega h = 0.24, lambda (sub 0) = 0.6) are consistent with the observed genus amplitude over the full range of smoothing scales. All of these models fail (97% confidence level) to match the broadness of the observed genus curve on smoothing scales is less than or equal to 10/h Mpc.

Vogeley, Michael S.↗

NASA NTRS1996

Isopycnic Phases and Structures in H2O/CO2/Ethoxylated Alcohol Surfactant Mixtures

Ternary mixtures of H2O and CO2 with ethoxylated alcohol (C(i)E(j)) surfactants can form three coexisting liquid phases at conditions where two of the phases have the same density (isopycnic phases). Isopycnic phase behavior has been observed for mixtures containing the surfactants C8E5, C10E6, and C12E6, but not for those mixtures containing either C4E1 or CgE3. Pressure-temperature (PT) projections for this isopycnic three-phase equilibrium were determined for H2O/CO2/C8E5 and H2O/CO2/C10E6 mixtures at temperatures from approximately 25 to 33 C and pressures between 90 and 350 bar. As a preliminary to measuring the microstructure in isopycnic three component mixtures, phase behavior and small angle neutron scattering (SANS) experiments were performed on mixtures of D2O/CO2/ n-hexaethyleneglycol monododecyl ether (C12E6) as a function of temperature (25-31 C), pressure (63.1-90.7 bar), and CO2 composition (0-3.9 wt%). Parameters extracted from model fits of the SANS spectra indicate that, while micellar structure remains essentially unchanged, critical concentration fluctuations increase as the phase boundary and plait point are approached.

Paulaitis, Michael E.↗

NASA NTRS2001

A Comparison of Three-Dimensional Simulations of Traveling-Wave Tube Cold-Test Characteristics Using CST MICROWAVE STUDIO and MAFIA

Previously, it was shown that MAFIA (solutions of Maxwell's equations by the Finite Integration Algorithm), a three-dimensional simulation code, can be used to produce accurate cold-test characteristics including frequency-phase dispersion, interaction impedance, and attenuation for traveling-wave tube (TWT) slow-wave structures. In an effort to improve user-friendliness and simulation time, a model was developed to compute the cold-test parameters using the electromagnetic field simulation software package CST MICROWAVE STUDIO (MWS). Cold-test parameters were calculated for several slow-wave circuits including a ferruled coupled-cavity, a folded waveguide, and a novel finned-ladder circuit using both MWS and MAFIA. Comparisons indicate that MWS provides more accurate cold-test data with significantly reduced simulation times. Both MAFIA and MWS are based on the finite integration (FI) method; however, MWS has several advantages over MAFIA. First, it has a Windows based interface for PC operation, making it very user-friendly, whereas MAFIA is UNIX based. MWS uses a new Perfect Boundary Approximation (PBA), which increases the accuracy of the simulations by avoiding stair step approximations associated with MAFIA's representation of structures. Finally, MWS includes a Visual Basic for Applications (VBA) compatible macro language that enables the simulation process to be automated and allows for the optimization of user-defined goal functions, such as interaction impedance.

Chevalier, C. T.↗

NASA NTRS2007

A Three-Dimensional MHD Simulation of the Solar Wind for a Tilted-Dipole Magnetic Field on the Sun

Using a three-dimensional MHD model, we simulate the global steady-state structure of the solar corona and solar wind for a dipole magnetic field on the Sun inclined by 30 degrees to the solar rotation axis. This represents the solar conditions typical for a declining phase of solar cycle. The computations can extend from the coronal base out to 100-AU and at large heliospheric distances includes the effects of interstellar neutral hydrogen and their interaction with solar wind protons. The simulations can model the formation of corotating interaction regions and the heliospheric current sheet. The simulations are also capable of describing very strong rarefaction regions that include embedded sub-Alfvenic regions that form on the trailing edge of a fast flows.

Goldstein, Melvyn L.↗