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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Charged-Particle Bound States in Periodic Boxes

We consider the binding energy of a two-body system with a repulsive Coulomb interaction in a finite periodic volume. We define the finite-volume Coulomb potential as the usual Coulomb potential, except that the distance is defined the shortest separation between the two bodies in the periodic volume. We investigate this problem in one and three-dimensional periodic boxes and derive the asymptotic behavior of the volume dependence for bound states with zero angular momentum in terms of Whittaker functions. We benchmark our results against numerical calculations and show how the method can be used to extract asymptotic normalization coefficients for charged-particle bound states. Furthermore, the results we derive here have immediate applications for calculations of atomic nuclei in finite periodic volumes for the case where the leading finite-volume correction is associated with two charged clusters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Lateral Heterostructures of Multilayer GeS and SnS van der Waals Crystals

Engineered heterostructures derive distinct properties from materials integration and interface formation. Two-dimensional crystals have been combined to form vertical stacks and lateral heterostuctures with covalent line interfaces. While thicker vertical stacks have been realized, lateral heterostructures from multilayer van der Waals crystals, which could bring the benefits of high-quality interfaces to bulk-like layered materials, have remained much less explored. In this work, we demonstrate the integration of anisotropic layered Sn and Ge monosulfides into complex heterostructures with seamless lateral interfaces and tunable vertical design using a two-step growth process. The anisotropic lattice mismatch at the lateral interfaces between GeS and SnS is relaxed via dislocations and interfacial alloying. Nanoscale optoelectronic measurements by cathodoluminescence spectroscopy show the characteristic light emission of joined high-quality van der Waals crystals. Spectroscopy across the lateral interface indicates valley-selective luminescence in the bulk SnS component that arises due to anisotropic electron transfer across the interface. The results demonstrate the ability to realize high-quality lateral heterostructures of multilayer van der Waals crystals for diverse applications, e.g., in optoelectronics or valleytronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble

Finite temperature auxiliary field-based quantum Monte Carlo methods, including determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates such as superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi–Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe that our novel use of HS-transformed operators to implement algorithms originally derived for non-interacting systems will motivate the development of a variety of other methods and anticipate that our technique will enable direct performance comparisons against other many-body approaches formulated in the canonical ensemble.

Shen, Tong (ORCID:0000000206292468)↗
DOE OSTI2021

Absence of long-range magnetic order in lithium-containing honeycombs in the Li–Cr–Sb(Te)–O phases

Li 3 ((LiCr)(Te/Sb))O 6 compounds where Cr atoms along with Li and Te or Sb are part of a honeycomb and are studied using magnetic susceptibility, specific heat, x-ray photoelectron spectroscopy and neutron diffraction. The oxides stoichiometries as determined from the neutron diffraction studies are Li 4.47 Cr 0.53 TeO 6 and Li 3.88 Cr 1.12 SbO 6 with a stable oxidation state of +3 for Cr. Both the compounds crystallize in space group C2/m with intermixing of cations at the 4g sites leaving the 2a sites preferentially for Te or Sb. Again, the Li + ions alone predominantly occur in the interlayer sites. Both the compounds show a broad anomaly in specific heat at 8 K, which is robust against 8 T. A corresponding anomaly is absent in the magnetic susceptibility but recovers from its derivative, dχ(T)/dT. Here, we ascertain the magnetic anomaly temperatures (T a ) of Li 4.47 Cr 0.53 TeO 6 and Li 3.88 Cr 1.12 SbO 6 as 5.9 K and 6.7 K respectively from specific heat. Although the physical properties indicated a low temperature anomaly, neutron diffraction data did not reveal a magnetic signal or a structural anomaly down to 1.5 K. This rules out a conventional long-range ordered magnetic ground state in either compounds. Combining the results from specific heat, neutron diffraction and electron paramagnetic resonance, we put forth a scenario of depleted honeycomb lattice of Cr 3+ with predominant short-range magnetic correlations as the magnetic ground states of the title compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

VOPO 4 cathode for sodium ion batteries

An electrode comprising a space group Pna2 1 VOPO 4 lattice, capable of electrochemical insertion and release of alkali metal ions, e.g., sodium ions. The VOPO 4 lattice may be formed by solid phase synthesis of KVOPO 4 , milled with carbon particles to increase conductivity. A method of forming an electrode is provided, comprising milling a mixture of ammonium metavanadate, ammonium phosphate monobasic, and potassium carbonate; heating the milled mixture to a reaction temperature, and holding the reaction temperature until a solid phase synthesis of KVOPO 4 occurs; milling the KVOPO 4 together with conductive particles to form a conductive mixture of fine particles; and adding binder material to form a conductive cathode. A sodium ion battery is provided having a conductive NaVOPO 4 cathode derived by replacement of potassium in KVOPO 4 , a sodium ion donor anode, and a sodium ion transport electrolyte. The VOPO 4 , preferably has a volume greater than 90 Å 3 per VOPO 4 .

Whittingham, M. Stanley↗
DOE OSTI2023

Higher-order topological superconductivity in twisted bilayer graphene

In this work, we show that introducing spin-singlet or spin-triplet superconductivity into twisted bilayer graphene induces higher-order topological superconductivity. Multiple copies of C 2z ⁢T-protected Majorana Kramers pairs appear at corners on pairing domain walls. The topology originates from the anomaly analyzed in Song et al.—the absence of a lattice support—of the single-valley band structure of twisted bilayer graphene, which is protected by C 2z ⁢T and approximate particle-hole symmetry $\mathcal{P}$. We prove that any pairing (spin-singlet or spin-triplet) term preserving valley-U(1), spin-SU(2), time-reversal, C 2z ⁢T, and $\mathcal{P}$ must drive the system into a higher-order topological superconductor. Here spin-SU(2) is the global spin-SU(2) for the singlet pairing and is broken to U(1) for the triplet pairing. Using a Dirac Hamiltonian, we derive the corner modes and confirm with numerics. These corner states are stable even if $\mathcal{P}$ is weakly broken, which is true in experimental setups. Finally, we suggest experimental detection via the fractional Josephson effect in a TBG-TSC Josephson junction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

The McDonald Observatory Faint Comet Survey - Gas production in 17 comets

The complete Intensified Dissector Scanner data set on 17 comets is presented, and production rates are derived and analyzed. It is shown that there is a strong degree of homogenization in the production rate ratios of many comets. It also appears that the ratio of the production rates of the various species has no heliocentric distance dependence, except for the case of NH2. When speaking of the gas in the coma of a comet, it appears that comets must have been formed under remarkably uniform conditions, and that they must have evolved and formed their comae in a similar manner. The data presented here constitute strong evidence that the minor species must be bound up in a lattice and that the interior of a comet must be reasonably uniform.

Cochran, Anita L.↗
DOE OSTI2023

Quantum spin ice response to a magnetic field in the dipole-octupole pyrochlore Ce 2 Zr 2 O 7

The pyrochlore magnet Ce 2 Zr 2 O 7 has attracted much attention as a quantum spin ice candidate whose novelty derives in part from the dipolar-octupolar nature of the Ce 3+ pseudospin-1/2 degrees of freedom it possesses. We report heat capacity measurements on single crystal samples of Ce 2 Zr 2 O 7 down to T~0.1K in a magnetic field along the [$1,\bar{1},0$] direction. These measurements show that the broad hump in the zero-field heat capacity moves higher in temperature with increasing field strength and is split into two separate humps by the [$1,\bar{1},0$] magnetic field at ~2T. These separate features are due to the decomposition of the pyrochlore lattice into effectively decoupled chains for fields in this direction: One set of chains (α chains) is polarized by the field while the other (β chains) remains free. This situation is similar to that observed in the classical spin ices Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 , but with the twist that here the strong transverse exchange interactions produce substantial quantum effects. Our theoretical modeling suggests that the β chains are close to a critical state, with nearly-gapless excitations. We also report elastic and inelastic neutron scattering measurements on single crystal Ce 2 Zr 2 O 7 in [$1,\bar{1},0$] and [0,0,1] magnetic fields at temperatures down to T=0.03K. The elastic scattering behaves consistently with the formation of independent chains for a [$1,\bar{1},0$] field, while the [0,0,1] field produces a single field-induced elastic magnetic Bragg peak at (0,2,0) and equivalent wavevectors, indicating a polarized spin ice state for fields above ~3T. For both [$1,\bar{1},0$] and [0,0,1] magnetic fields, our inelastic neutron scattering results show an approximately dispersionless continuum of scattering that increases in both energy and intensity with increasing field strength. By modeling the complete set of experimental data using numerical linked cluster and semiclassical molecular dynamics calculations, we demonstrate the dominantly multipolar nature of the exchange interactions in Ce 2 Zr 2 O 7 and the smallness of the parameter θ, which controls the mixing between dipolar and octupolar degrees of freedom. Finally, these results support previous estimates of the microscopic exchange parameters and place strong constraints on the theoretical description of this prominent spin ice candidate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2021

The Causes of Propeller Pitching Moment and the Conditions for its Significance

Recent development of vertical takeoff and landing (VTOL) aircraft has renewed interest in the study of propellers. One metric in particular, the propeller pitching moment, has been observed to be important to VTOL aircraft stability and control in the past. Propellers at angles of attack could not be accurately modeled in generations past due to a lack of computational power, but even with advances in computer technology, modern designers seem to possess insufficient knowledge in this area. In this dissertation, we study the physics behind propeller pitching moment in the context of an isolated propeller and a propeller upstream of a wing. An unsteady 3D vortex lattice method is developed specifically to model propellers at angles of attack and is validated by comparing to high-fidelity CFD analyses. We then use the model to isolate velocity influences to show that the propeller pitching moment is largely caused by two effects: a skewed wake and the presence of wing circulation. Generated maps of propeller pitching moment over a range of operational parameters corresponding to VTOL transition show that the low flight speeds and high angles of attack encountered during transition lead to significant magnitudes of propeller pitching moment that would be difficult to trim using passive methods. Also, derivation of a generalizable metric of significance shows that the peak contribution of propeller pitching moment to aircraft stability is comparable to a longitudinal displacement of the center of gravity by several percent of the wing chord. Finally, we give a concluding discussion on the impact of propeller pitching moment on VTOL aircraft design.

Xiaofan Fei↗
DOE OSTI2024

Structure Sensitive Reaction Kinetics of Chiral Molecules on Intrinsically Chiral Surfaces

Enantiospecific heterogeneous catalysis utilizes chiral surfaces to resolve enantiomers via structure sensitive surface chemistry. The catalyst design challenge is the identification of chiral surface structures that maximize enantiospecificity. Herein, we develop data driven models for the enantiospecificity of tartaric acid reactions on chiral Cu(hkl) R&S surfaces. Measurements of enantiospecific rate constants were obtained by using curved Cu(hkl) R&S surfaces that enable kinetic measurements on hundreds of chiral surface orientations. One model uses feature vectors derived from generalized coordination numbers to capture the local structure around Cu atoms exposed by the Cu(hkl) R&S surfaces. The second model introduces the use of chiral cubic harmonic functions to capture the symmetry constraints of the face-centered cubic Cu structure. The model using 58 generalized coordination numbers has a fitting error similar to that of the model using only 5 cubic harmonic functions. The two models predict maxima in the enantiospecificity on surfaces with very similar surface orientations. The models developed in this work are applicable for any enantiospecific reaction happening on any chiral material with a cubic lattice structure, opening the way to understanding the surface structure sensitivity of the enantiospecific reaction kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Viscous Dissipation and Apparent Permeability of Gas Flow in Nanoporous Media

The nanopore confinement effect can increase the mobility for gas flow in shale rocks, and the apparent permeability is usually adopted to account for this effect. However, most of the apparent permeability calculation models are derived based on straight channels (capillaries) and neglect the influence of end effect. The end effect is caused by the bending of streamlines which yields more viscous dissipation and additional flow resistance for gas flow in nanoporous media. Here, for the first time the viscous dissipation for gas flow in nanoporous media is analyzed. In addition, an improved apparent permeability calculation model is proposed based on the Beskok-Karniadakis (B-K) model by introducing the influence of end effect, which is characterized by the ratio of the length to the width of a short channel (L/H). The accuracy of this model is validated by lattice Boltzmann simulations of gas flow in three different geometries: an infinite-length straight channel, a finite-length straight channel, and nanoporous media. For the infinite-length straight channel, there is no end effect therefore both the B-K model and the improved model can well predict the apparent permeability. However, for the finite-length straight channel and nanoporous media, the original B-K model overestimates the gas apparent permeability as it neglects the influence of end effect, while the improved model can still well predict the gas apparent permeability. In summary, the improved apparent permeability calculation model is more reasonable in predicting gas mobility in nanoporous media.

58 GEOSCIENCES↗
DOE OSTI2021

Beam Envelope Stability in an Advanced Linear Induction Accelerator

A new linear induction accelerator (LIA) is under development for multipulse flash radiography. Because it has substantially more cells than present LIAs, higher magnetic focusing fields are needed to suppress beam breakup (BBU). It is, therefore, more susceptible to the parametric beam envelope instability (PEI), which has an instability threshold that has usually been typified by the vacuum phase advance per cell exceeding some large fraction of π . Here we derive a threshold criterion for PEI that depends not only on the magnetic field, but also on the beam space charge and emittance. A tune designed to suppress BBU in Scorpius is shown to be stable to the PEI according to this criterion, and also by the lack of emittance growth in particle-in-cell (PIC) code simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Slip velocity boundary conditions for the lattice Boltzmann modeling of microchannel flows

Abstract Slip flows in ducts are important in numerous engineering applications, most notably in microchannel flows. Compared to the standard no‐slip Dirichlet condition, the case of slip formulates as a Robin‐type condition for the fluid tangential velocity. Such an increase in mathematical complexity is accompanied by a more challenging numerical transcription. The present work concerns with this topic, addressing the modeling of the slip velocity boundary condition in the lattice Boltzmann method (LBM) applied to steady slow viscous flows inside ducts of nontrivial shapes. As novelty, we extend the newly revised local second‐order boundary (LSOB) Dirichlet fluid flow method [ Philos. Trans. R. Soc. A 378, 20190404 (2020)] to implement the slip velocity condition within the two‐relaxation‐time (TRT) framework. The LSOB follows an in‐node philosophy where its operation principle seeks to explicitly reconstruct the unknown boundary populations in the form of a third‐order accurate Chapman–Enskog expansion, where the wall slip condition is built‐in as a normal Taylor‐type condition. The key point of this approach is that the required first‐ and second‐order momentum derivatives, rather than computed through nonlocal finite difference approximations, are locally determined through a simple local linear algebra procedure, whose formulation is particularly aided by the TRT symmetry argument. To express the obtained derivatives, two approaches are considered, called and , which operate with node and wall variables, respectively. These two formulations are developed to prescribe the physical slip condition over plane and curved walls, including the corners. Their consistency and accuracy characteristics are examined against alternative linkwise strategies to impose the wall slip velocity, such as the kinetic‐based diffusive bounce‐back scheme, the central linear interpolation slip scheme, and the multireflection slip scheme. The several slip schemes are tested over different 3D microchannel configurations, with walls not conforming with the LBM uniform mesh. Numerical tests confirm the advanced accuracy characteristics of the proposed LSOB slip boundary scheme, revealing the added challenge of the wall slip modeling, and that parabolic accuracy is a necessary requirement to reach second‐order accuracy within this problem class.

Silva, Goncalo↗
DOE OSTI2024

2D Nitrogen‐Doped Graphene Materials for Noble Gas Separation

Abstract Noble gases, notably xenon, play a pivotal role in diverse high‐tech applications. However, manufacturing xenon is an inherently challenging task, due to its unique properties and trace abundance in the Earth's atmosphere. Consequently, there is a pressing need for the development of efficient methods for the separation of noble gases. Using mild fluorographene chemistry, nitrogen‐doped graphene (GNs) materials are synthesized with abundant aromatic regions and extensive nitrogen doping within the vacancies and holes of the aromatic lattice. Due to the organized interlayer “nanochannels”, nitrogen functional groups, and defects within the two‐dimensional (2D) structures, GNs exhibits effective selectivity for Xe over Kr at low pressure. This enhanced selectivity is attributed to the stronger binding affinity of Xe to GN compared to Kr. The adsorption is governed by London dispersion forces, as revealed by theoretical calculations using symmetry‐adapted perturbation theory (SAPT). Investigation of other GNs differing in nitrogen content, surface area, and pore sizes underscores the significance of nitrogen functional groups, defects, and interlayer nanochannels over the surface area in achieving superior selectivity. This work offers a new perspective on the design and fabrication of functionalized graphene derivatives, exhibiting superior noble gas storage and separation activity exploitable in gas production technologies.

Šedajová, Veronika↗
DOE OSTI2020

The electroweak phase transition: a collider target

Determining the thermal history of electroweak symmetry breaking (EWSB) is an important challenge for particle physics and cosmology. Lattice simulations indicate that EWSB in the Standard Model (SM) occurs through a crossover transition, while the presence of new physics beyond the SM could alter this thermal history. The occurrence of a first order EWSB transition would be particularly interesting, providing the needed pre-conditions for generation of the cosmic matter-antimatter asymmetry and sources for potentially observable gravitational radiation. I provide simple, generic arguments that if such an alternate thermal history exists, the new particles involved cannot be too heavy with respect to the SM electroweak temperature, nor can they interact too feebly with the SM Higgs boson. These arguments do not rely on the decoupling limit. I derive corresponding quantitative expectations for masses and interaction strengths which imply that their effects could in principle be observed (or ruled out) by prospective next generation high energy colliders. The simple, generic arguments provide a quantitative, parametric understanding of results obtained in a wide range of explicit model studies; relate them explicitly to the electroweak temperature; and delineate broad contours of collider phenomenology pertaining to a non-standard history of EWSB.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

3D polycatenated architected materials

Architected materials derive their properties from the geometric arrangement of their internal structural elements. Their designs rely on continuous networks of members to control the global mechanical behavior of the bulk. Here, in this study, we introduce a class of materials that consist of discrete concatenated rings or cage particles interlocked in three-dimensional networks, forming polycatenated architected materials (PAMs). We propose a general design framework that translates arbitrary crystalline networks into particle concatenations and geometries. In response to small external loads, PAMs behave like non-Newtonian fluids, showing both shear-thinning and shear-thickening responses, which can be controlled by their catenation topologies. At larger strains, PAMs behave like lattices and foams, with a nonlinear stress-strain relation. At microscale, we demonstrate that PAMs can change their shapes in response to applied electrostatic charges. The distinctive properties of PAMs pave the path for developing stimuli-responsive materials, energy-absorbing systems, and morphing architectures.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Leading-edge deflection optimization for a highly swept arrow wing configuration

Tests were also conducted to determine the sensitivity of the lateral stability derivative C sub l sub beta to geometric anhedral. The optimized leading edge deflection was developed by aligning the leading edge with the incoming flow along the entire span. Owing to the spanwise variation of upwash, the resulting optimized leading edge was a smooth, continuously warped surface. For the particular configuration studied, levels of leading edge suction on the order of 90 percent were achieved with the smooth, continuously warped leading edge contour. The results of tests conducted to determine the sensitivity of C sub l sub beta to geometric anhedral indicate values of delta C sub l sub beta/delta T which are in reasonable agreement with estimates provided by simple vortex lattice theories.

Coe, P. L., Jr.↗