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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Effects of final state interactions on Landau singularities

In certain kinematic and particle mass configurations, triangle singularities may lead to line-shapes which mimic the effects of resonances. This well-known effect is scrutinized here in the presence of final-state rescattering. The goal is achieved first by utilizing general arguments provided by Landau equations, and second by applying a modern scattering formalism with explicit two- and three-body unitarity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Data-driven acceleration of thermal radiation transfer calculations with the dynamic mode decomposition and a sequential singular value decomposition

In this work, we present a method for accelerating discrete ordinates radiative transfer calculations for radiative transfer. Our method works with nonlinear positivity fixes, in contrast to most acceleration schemes. The method is based on the dynamic mode decomposition (DMD) and using a sequence of rank-one updates to compute the singular value decomposition needed for DMD. Using a sequential method allows us to automatically determine the number of solution vectors to include in the DMD acceleration. We present results for slab geometry discrete ordinates calculations with the standard temperature linearization. Compared with positive source iteration, our results demonstrate that our acceleration method reduces the number of transport sweeps required to solve the problem by a factor of about 3 on a standard diffusive Marshak wave problem, a factor of several thousand on a cooling problem where the effective scattering ratio approaches unity, and a factor of 20 improvement in a realistic, multimaterial radiating shock problem.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

The LHCb state $P^{Λ}_{ψs}$(4338) as a triangle singularity

We present a model for the J/ψ Λ spectrum in B – → J/ψ Λ $\bar{p}$ decays, including the $P^{Λ}_{ψs}$(4338) baryon recently observed by the LHCb collaboration. We assume production via triangle diagrams which couple to the final state via non-perturbative interactions which are constrained by heavy- quark and SU 3 -flavor symmetry. The bulk of the distribution is described by a triangle diagram with a color-favored electroweak vertex, while the sharp $P^{Λ}_{ψs}$(4338) enhancement is due to the ψs triangle singularity in another diagram featuring a 1/2 – baryon consistent with Σ c (2800). We predict a comparable $P^{Λ}_{ψs}$(4338) signal in η c Λ, and anticipate possible large isospin mixing effects ψs through decays to J/ψ Σ 0 and η c Σ 0 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Denoising atomic resolution 4D scanning transmission electron microscopy data with tensor singular value decomposition

Tensor singular value decomposition (SVD) is a method to find a low-dimensional representation of data with meaningful structure in three or more dimensions. Here, tensor SVD has been applied to denoise atomic-resolution 4D scanning transmission electron microscopy (4D STEM) data. On data simulated from a SrTiO 3 [100] perfect crystal and a Si [110] edge dislocation, tensor SVD achieved an average peak signal-to-noise ratio (PSNR) of ~40 dB, which matches or exceeds the performance of other denoising methods, with processing times at least 100 times shorter. On experimental data from SrTiO 3 [100] and LiZnSb [11 2 ¯ 0]/GaSb [110] samples, tensor SVD denoises multiple GB 4D STEM data sets in ten minutes on a typical personal computer. Denoising with tensor SVD improves both convergent beam electron diffraction patterns and virtual-aperture annular dark field images.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Discovery of a weak topological insulating state and van Hove singularity in triclinic RhBi2

Abstract Time reversal symmetric (TRS) invariant topological insulators (TIs) fullfil a paradigmatic role in the field of topological materials, standing at the origin of its development. Apart from TRS protected strong TIs, it was realized early on that more confounding weak topological insulators (WTI) exist. WTIs depend on translational symmetry and exhibit topological surface states only in certain directions making it significantly more difficult to match the experimental success of strong TIs. We here report on the discovery of a WTI state in RhBi 2 that belongs to the optimal space group P $$\bar{1}$$ 1 ¯ , which is the only space group where symmetry indicated eigenvalues enumerate all possible invariants due to absence of additional constraining crystalline symmetries. Our ARPES, DFT calculations, and effective model reveal topological surface states with saddle points that are located in the vicinity of a Dirac point resulting in a van Hove singularity (VHS) along the (100) direction close to the Fermi energy ( E F ). Due to the combination of exotic features, this material offers great potential as a material platform for novel quantum effects.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A unique van Hove singularity in kagome superconductor CsV 3-x Ta x Sb 5 with enhanced superconductivity

Van Hove singularity (VHS) has been considered as a driving source for unconventional superconductivity. A VHS in two-dimensional (2D) materials consists of a saddle point connecting electron-like and hole-like bands. In a rare case, when a VHS appears at Fermi level, both electron-like and hole-like conduction can coexist, giving rise to an enhanced density of states as well as an attractive component of Coulomb interaction for unconventional electronic pairing. However, this van Hove scenario is often destroyed by an incorrect chemical potential or competing instabilities. Here, by using angle-resolved photoemission measurements, we report the observation of a VHS perfectly aligned with the Fermi level in a kagome superconductor CsV 3-x Ta x Sb 5 (x~ 0.4), in which a record-high superconducting transition temperature is achieved among all the current variants of AV 3 Sb 5 (A = Cs, Rb, K) at ambient pressure. Doping dependent measurements reveal the important role of van Hove scenario in boosting superconductivity, and spectroscopic-imaging scanning tunneling microscopy measurements indicate a distinct superconducting state in this system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Uniaxial strain tuning of charge modulation and singularity in a kagome superconductor

Tunable quantum materials hold great potential for applications. Of special interest are materials in which small lattice strain induces giant electronic responses. The kagome compounds AV 3 Sb 5 (A = K, Rb, Cs) provide a testbed for electronic tunable states. In this study, through angle-resolved photo- emission spectroscopy, we provide comprehensive spectroscopic measure- ments of the electronic responses induced by compressive and tensile strains on the charge-density-wave (CDW) and van Hove singularity (VHS) in CsV 3 Sb 5 . We observe a tripling of the CDW gap magnitudes with ~ 1% strain. Simulta- neously, changes of both energy and mass of the VHS are observed. Combined, this reveals an anticorrelation between the unconventional CDW order para- meter and the mass of the VHS, and highlight the role of the latter in the superconducting pairing. The substantial electronic responses uncover a rich strain tunability of the versatile kagome system in studying quantum inter- plays under lattice variations.

electronic properties and materials↗
DOE OSTI2026

Discovery of van Hove singularities: electronic fingerprints of 3Q magnetic order in a van der Waals quantum magnet

Magnetically intercalated transition metal dichalcogenides are emerging as a rich platform for exploring exotic quantum states in van der Waals magnets. Among them, Co x TaS 2 has attracted intense interest following the recent discovery of a distinctive 3Q magnetic ground state and a pronounced topological Hall effect below a critical doping of x ≈ 1/3, both intimately tied to cobalt concentration. To date, direct signatures of this enigmatic 3Q magnetic order in the electronic structure remain elusive. Here we report a comprehensive doping dependent angle resolved photoemission spectroscopy study that unveils these long-sought fingerprints. Our data reveal an unexpected inverse-Mexican-hat dispersion along the K-M-K' direction, accompanied by two van Hove singularities. These features are consistent with theoretical predictions for a 3Q magnetic order near three-quarters band filling on a cobalt triangular lattice. These results provide evidence of 3Q magnetic order in the electronic structure, establishing TMD van der Waals magnets as tunable materials to explore the interplay between magnetism and topology.

Luo, Hai-Lan [University of California, Berkeley, ↗
DOE OSTI2022

Twofold van Hove singularity and origin of charge order in topological kagome superconductor CsV 3 Sb 5

The layered vanadium antimonides AV 3 Sb 5 (A = K, Rb, Cs) are a recently discovered family of topological kagome metals that exhibit a range of strongly correlated electronic phases including charge order and superconductivity. However, it is not yet understood how the distinctive electronic structure of the kagome lattice is linked to the observed many-body phenomena. Here we combine angle-resolved photoemission spectroscopy and density functional theory to reveal multiple kagome-derived van Hove singularities (vHS) coexisting near the Fermi level of CsV 3 Sb 5 and analyse their contribution to electronic symmetry breaking. The vHS are characterized by two distinct sublattice flavours (p-type and m-type), which originate, respectively, from their pure and mixed sublattice characters. These twofold vHS flavours of the kagome lattice critically determine the pairing symmetry and unconventional ground states emerging in the AV 3 Sb 5 series. We establish that, among the multiple vHS in CsV 3 Sb 5 , the m-type vHS of the d xz /d yz kagome band and the p-type vHS of the d xy /d x2–y2 kagome band are located very close to the Fermi level, setting the stage for electronic symmetry breaking. The former band is characterized by pronounced Fermi surface nesting, while the latter exhibits a higher-order vHS. Furthermore, our work reveals the essential role of kagome-derived vHS for the collective phenomena realized in the AV 3 Sb 5 family.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Scalable single-mode surface-emitting laser via open-Dirac singularities

Single-aperture cavities are a key component of lasers that are instrumental for the amplification and emission of a single light mode. However, the appearance of high-order transverse modes as the size of the cavities increases has frustrated efforts to scale-up cavities while preserving single-mode operation since the invention of the laser six decades ago. A suitable physical mechanism that allows single-mode lasing irrespective of the cavity size-a 'scale invariant' cavity or laser-has not been identified yet. Here we propose and demonstrate experimentally that open-Dirac electromagnetic cavities with linear dispersion-which in our devices are realized by a truncated photonic crystal arranged in a hexagonal pattern-exhibit unconventional scaling of losses in reciprocal space, leading to single-mode lasing that is maintained as the cavity is scaled up in size. The physical origin of this phenomenon lies in the convergence of the complex part of the free spectral range in open-Dirac cavities towards a constant governed by the loss rates of distinct Bloch bands, whereas for common cavities it converges to zero as the size grows, leading to inevitable multimode emission. An unconventional flat-envelope fundamental mode locks all unit cells in the cavity in phase, leading to single-mode lasing. We name such sources Berkeley surface-emitting lasers (BerkSELs) and demonstrate that their far-field corresponds to a topological singularity of charge two, in agreement with our theory. Open-Dirac cavities unlock avenues for light-matter interaction and cavity quantum electrodynamics.

42 ENGINEERING↗
DOE OSTI2023

Investigating the Cuprates as a platform for high-order Van Hove singularities and flat-band physics

Abstract Beyond the two-dimensional saddle-point Van Hove singularities (VHSs) with logarithmic divergences in the density of states, recent studies have identified higher-order VHSs with faster-than-logarithmic divergences that can amplify electron correlation effects. Here we show that the cuprate high-Tc superconductors harbor high-order VHSs in their electronic spectra and unveil a new correlation that the cuprates with high-order VHSs display higher T c ’s. Our analysis indicates that the normal and higher-order VHSs can provide a straightforward new marker for identifying propensity of a material toward the occurrence of correlated phases such as the excitonic insulators and supermetals. Our study suggests cuprates and related high-T c superconductors as materials for exploring the interplay between high-order VHSs, superconducting transition temperatures, and electron correlation effects.

Markiewicz, Robert S. (ORCID:0000000207470713)↗
DOE OSTI2021

Time evolution of ML-MCTDH wavefunctions. I. Gauge conditions, basis functions, and singularities

We derive a family of equations-of-motion (EOMs) for evolving multi-layer multiconfiguration time-dependent Hartree (ML-MCTDH) wavefunctions that, unlike the standard ML-MCTDH EOMs, never require the evaluation of the inverse of singular matrices. All members of this family of EOMs make use of alternative static gauge conditions than those used for standard ML-MCTDH. These alternative conditions result in an expansion of the wavefunction in terms of a set of potentially arbitrary orthonormal functions, rather than in terms of a set of non-orthonormal and potentially linearly dependent functions, as is the case for standard ML-MCTDH. We show that the EOMs used in the projector splitting integrator (PSI) and the invariant EOM approaches are two special cases of this family obtained from different choices for the dynamic gauge condition, with the invariant EOMs making use of a choice that introduces potentially unbounded operators into the EOMs. As a consequence, all arguments for the existence of parallelizable integration schemes for the invariant EOMs can also be applied to the PSI EOMs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Hidden singularities in spontaneously polarized molecular solids

Films of dipolar molecules formed by physical vapor deposition are, in general, spontaneously polarized, with implications ranging from electron transfer in molecular optoelectronic devices to the properties of astrochemical ices in the interstellar medium. Polarization arises from dipole orientation, which should intuitively decrease with increasing deposition temperature, T. However, it is experimentally found that minimum or maximum values in polarization vs T may be observed for cis-methyl formate, 1-propanol, and ammonia. A continuous analytic form of polarization vs T is developed, which has the property that it is not differentiable at all T. The minima and maxima in polarization vs T are marked by singularities in the differential of this analytic form. In conclusion, this exotic behavior is presently unique to films of dipolar species and has not been reported, for example, in the related magnetic phases of spin glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Using computational singular perturbation as a diagnostic tool in ODE and DAE systems: a case study in heterogeneous catalysis

We have extended the computational singular perturbation (CSP) method to differential algebraic equation (DAE) systems and demonstrated its application in a heterogeneous-catalysis problem. The extended method obtains the CSP basis vectors for DAEs from a reduced Jacobian matrix that takes the algebraic constraints into account. Here we use a canonical problem in heterogeneous catalysis, the transient continuous stirred tank reactor (T-CSTR), for illustration. The T-CSTR problem is modelled fundamentally as an ordinary differential equation (ODE) system, but it can be transformed to a DAE system if one approximates typically fast surface processes using algebraic constraints for the surface species. We demonstrate the application of CSP analysis for both ODE and DAE constructions of a T-CSTR problem, illustrating the dynamical response of the system in each case. We also highlight the utility of the analysis in commenting on the quality of any particular DAE approximation built using the quasi-steady state approximation (QSSA), relative to the ODE reference case.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Axisymmetric hydrodynamics in numerical relativity: treating coordinate singularity, artificial heating and modeling MHD instabilities

Two-dimensional axisymmetric simulations of binary neutron star (BNS) merger remnant are a cheap alternative to 3D simulations. To maintain realism for secular timescales, simulations must avoid accumulated errors from drifts in conserved quantities and artificial heating, and they must model turbulent transport in a way that remains plausible throughout the evolution. It is also crucial to avoid numerical artifacts due to the polar coordinate axis singularity. Methods that behave well near the axis often break flux-conservative form of the hydrodynamic equations, resulting in significant drifts in conserved quantities. We present a flux-conservative scheme that maintains smoothness near the axis without sacrificing conservative formulation of the equations or incurring drifts in conserved global quantities. We compare the numerical performance of different treatments of the hydrodynamic equations when evolving a hypermassive neutron star resembling the remnant of a BNS merger. These simulations demonstrate that the new scheme combines the axis smoothness of non-conservative methods with the mass and angular momentum conservation of other conservative methods on $\sim 10^2$ ms timescales of viscous and neutrino-driven evolution. Because fluid profiles remain smooth in the remnant interior, it is possible to remove artificial heating by evolving the entropy density. We show how physical heating and cooling terms can be easily calculated from source terms of the conservative evolution variables and demonstrate our implementation. Finally, we discuss and implement improvements to the effective viscosity scheme to better model the effect of magnetohydrodynamic instabilities as the remnant evolves.

axisymmetry↗
DOE OSTI2020

Analytical integration of the tractions induced by non-singular dislocations on an arbitrary shaped triangular quadratic element

Here, an analytical model is proposed to evaluate the nodal force induced by a segment of dislocation upon an arbitrary shaped triangular element. This calculation is required in hybrid methods that associate dislocation dynamics to boundary or finite element to solve simultaneously the evolution of large ensembles of dislocations with complex boundary conditions. Nodal forces are defined as the triple integration of the unbalanced traction field induced by a straight dislocation upon the surface of the element. Following our previous approach (Queyreau et al 2014 Modelling Simul. Mater. Sci. Eng. 22 035004) on a simpler geometry and in the case of linear isotropic elasticity, triple integrals are solved by sequences of integration by parts that exhibit recurrence relations. The traction field is defined and finite everywhere even at the core of dislocations, thanks to the use of the non-singular stress expression formulated by Cai et al (2006 J. Mech. Phys. Solids 54 561–587). The nodal force expressions can be used when considering both a single convolution or double convolution of the Green's function with the core distribution. A solution is also proposed for the case of a semi-infinite segment through the study of the asymptotic behavior of the analytical expressions. The proposed approach is exact and very computationally efficient. The choice of an arbitrary shaped triangular element and quadratic shape functions allow the consideration of complex geometries and comply with automatic meshing procedures. These analytical expressions could also be employed to estimate dislocation interactions with interfaces.

42 ENGINEERING↗
DOE OSTI2025

Robust Singularity Theorem

We prove the Penrose-Wall singularity theorem in the full semiclassical gravity regime, significantly expanding its range of validity. To accomplish this, we modify the definition of quantum-trapped surfaces without affecting their genericity. Our theorem excludes controlled “bounces” in the interior of a black hole and in a large class of cosmologies.

Entanglement entropy↗
DOE OSTI2026

Incommensurate Magnetism Drives Singular Angular Magnetoresistance in the Magnetic Weyl Semimetal CeAlGe

Here, we demonstrate that a multi-𝐤 incommensurate magnetic state in the Weyl semimetal CeAlGe gives rise to a singular angular magnetoresistance (SAMR), which is an electrical transport signature capable of detecting magnetic field direction with exceptional precision. In contrast, its sister compound CeAlSi is devoid of both multi-𝐤 order and SAMR. We reveal that both phenomena appear upon 57% Ge substitution in CeAlSi 1−𝑥⁢ Ge 𝑥 and coincide with electronic structure changes that soften the single-ion in-plane anisotropy and enhance Weyl-mediated magnetic interactions. These results unveil a remarkable connection between band topology, electronic transport, and collective magnetism in Weyl semimetals.

Yao, Xiaohan [Boston College, Chestnut Hill, MA (U↗