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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Generation and optimization of cross-sections for electron-C 4 F 7 N collisions

Abstract A complete and consistent set of electron-neutral collision cross-sections for the novel insulating gas C 4 F 7 N is reported. The set is composed of a combination of cross-sections previously reported in literature, optimized via a genetic algorithm in conjunction with a multi-term Boltzmann equation solver, and calculatedab initiousing the R-matrix code Quantemol-EC. The finalized set accurately reproduces reported macroscopic rate and transport coefficients as well as Townsend coefficients and critical electric field strengths in C 4 F 7 N and its mixtures with nitrogen, carbon dioxide, and argon.

Physics↗
DOE OSTI2022

Magic-Angle Twisted Bilayer Graphene as a Topological Heavy Fermion Problem

Magic-angle (θ=1.05°) twisted bilayer graphene (MATBG) has shown two seemingly contradictory characters: the localization and quantum-dot-like behavior in STM experiments, and delocalization in transport experiments. We construct a model, which naturally captures the two aspects, from the Bistritzer-MacDonald (BM) model in a first principle spirit. A set of local flat-band orbitals (f) centered at the AA-stacking regions are responsible to the localization. A set of extended topological semimetallic conduction bands (c), which are at small energetic separation from the local orbitals, are responsible to the delocalization and transport. The topological flat bands of the BM model appear as a result of the hybridization of f and c electrons. This model then provides a new perspective for the strong correlation physics, which is now described as strongly correlated f electrons coupled to nearly free c electrons—we hence name our model as the topological heavy fermion model. Using this model, we obtain the U(4) and U(4)×U(4) symmetries of Refs. [1–5] as well as the correlated insulator phases and their energies. Simple rules for the ground states and their Chern numbers are derived. Moreover, features such as the large dispersion of the charge ±1 excitations [2,6,7], and the minima of the charge gap at the Γ M point can now, for the first time, be understood both qualitatively and quantitatively in a simple physical picture. Our mapping opens the prospect of using heavy-fermion physics machinery to the superconducting physics of MATBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Simulated projections of boreal forest peatland ecosystem productivity are sensitive to observed seasonality in leaf physiology

We quantified seasonal CO 2 assimilation capacities for seven dominant vascular species in a wet boreal forest peatland then applied data to a land surface model parametrized to the site (ELM-SPRUCE) to test if seasonality in photosynthetic parameters results in differences in simulated plant responses to elevated CO 2 and temperature. We collected seasonal leaf-level gas exchange, nutrient content and stand allometric data from the field-layer community (i.e., Maianthemum trifolium (L.) Sloboda), understory shrubs ( Rhododendron groenlandicum (Oeder) Kron and Judd, Chamaedaphne calyculata (L.) Moench., Kalmia polifolia Wangenh. and Vaccinium angustifolium Alton.) and overstory trees ( Picea mariana (Mill.) B.S.P. and Larix laricina (Du Roi) K. Koch). We found significant interspecific seasonal differences in specific leaf area, nitrogen content (by area; N a ) and photosynthetic parameters (i.e., maximum rates of Rubisco carboxylation (V cmax25°C ), electron transport (J max25°C ) and dark respiration (R d25°C )), but minimal correlation between foliar Na and V cmax25°C , J max25°C or R d25°C , which illustrates that nitrogen alone is not a good correlate for physiological processes such as Rubisco activity that can change seasonally in this system. ELM-SPRUCE was sensitive to the introduction of observed interspecific seasonality in V cmax25°C , J max25°C and R d25°C , leading to simulated enhancement of net primary production (NPP) using seasonally dynamic parameters as compared with use of static parameters. This pattern was particularly pronounced under simulations with higher temperature and elevated CO 2 , suggesting a key hypothesis to address with future empirical or observational studies as climate changes. As a result, inclusion of species-specific seasonal photosynthetic parameters should improve estimates of boreal ecosystem-level NPP, especially if impacts of seasonal physiological ontogeny can be separated from seasonal thermal acclimation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Electronic structures of C u 2 O , C u 4 O 3 , and CuO: A joint experimental and theoretical study

We present a joint experimental and theoretical study for the electronic structures of copper oxides including Cu 2 O, CuO, and the metastable mixed-valence oxide Cu 4 O 3 . The optical band gap is determined by experimental optical absorption coefficient, and the electronic structure in valence and conduction bands is probed by photoemission and electron energy loss spectroscopies, respectively. Furthermore, we compare our experimental results with many-body GW calculations utilizing an additional on-site potential for d-orbital energies that facilitates tractable and predictive computations. The side-by-side comparison between the three oxides, including a band insulator (Cu2O) and two Mott/charge-transfer insulators (CuO, Cu 4 O 3 ) leads to a consistent picture for the optical and band-structure properties of the Cu oxides, strongly supporting indirect band gaps of about 1.2 and 0.8 eV in CuO and Cu 4 O 3 , respectively. This comparison also points towards surface oxidation and reduction effects that can complicate the interpretation of the photoemission spectra.

36 MATERIALS SCIENCE↗
DOE OSTI2016

First-principles study of electronic states in Mg{sub 2}C

The electronic properties of magnesium methanide Mg{sub 2}C are reported. Investigations are carried out applying the linear combination of atomic orbitals method. After settling ground state of the antifluorite structure the electronic band structure calculations are undertaken using PBE-GGA exchange and correlation functional and PBE0 hybrid functional. All calculations show that Mg{sub 2}C has indirect band gap with conduction band minimum at Γ and valence band maximum at the X point. The values of band gap from PBE and the PBE0 are 2.05 and 3.46 eV respectively. In comparison to beryllium methanide the electronic bands are flat suggesting ionic nature of bonding.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

An Advanced Extreme Environment Wireless Telemetry System for Turbine Blade Instrumentation

As advanced natural gas power generation systems evolve, the thrust for increased efficiencies and reduced emissions results in increasingly harsh conditions inside the turbine environment. These high temperatures, pressures, and corrosive atmospheres result in accelerated rates of degradation, leading to failure of turbine materials and components. The University of Arkansas (UA) and Siemens, in collaboration with the DoE's National Energy Technology Laboratory (NETL), are developing a reliable and long-term monitoring capability in the turbine hot gas path in the form of novel ceramic-based thermocouples and integrated wide band gap instrumentation electronics that will contribute to the overall reliability of gas turbines. When equipped with better monitoring and controls, power plants can operate with increased fuel-burning efficiency, improved process dynamics and gas concentrations, and increased overall longevity of the power plant components. This will result in increased turbine availability and a reduction in outages and maintenance costs. One of the key aspects to driving forward turbine monitoring capability is the development of high temperature capable integrated circuit (IC) electronics. Previous papers have described 500 °C + electronics that were developed primarily from a combination of discrete single transistors combined with supporting high temperature passive components. While these circuits have been tested successfully in high temperature spin test environments, the move to an IC approach will greatly increase the performance and reliability of turbine monitoring systems. This program is developing such capability through the implementation of silicon carbide (SiC) based ICs, and this paper details the initial approach and early testing of the developed devices. This research represents an important step towards the realization of a field deployable high reliability turbine condition monitoring system.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Simulation of MHD instabilities with fluid runaway electron model in M3D- C 1

Runaway electrons are generated in a tokamak during the start up, during normal operation and during a plasma disruption. During a disruption, runaway electrons can be accelerated to high energies, potentially damaging the first wall. To predict the consequences of runaway generation during a disruption, it is necessary to consider resonant interactions of runaways with the bulk plasma. Here we consider the interactions of runaways on low mode number tearing modes. We have developed a fluid runaway electron model for the 3D MHD code M3D-C1[Jardin,et al. J Comput. Sci Discovery 6 014002 (2012)]. To benchmark, we have reproduced the MHD linear tearing mode results (with runaway electrons) in a circular cylinder presented in previous analytic studies[[Helander, P., et al, Phys. Plasmas 14 144102 (2007)] and extended here with a numerical eigenvalue calculation. Furthermore, we find that the low mode number tearing mode has a rotation caused by the MHD - runaways interaction, and the toroidal current scale length is much smaller with runaways than that for without and decreases as the runaway speed increases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Kondo Lattice Model of Magic-Angle Twisted-Bilayer Graphene: Hund’s Rule, Local-Moment Fluctuations, and Low-Energy Effective Theory

For this work, we apply a generalized Schrieffer-Wolff transformation to the extended Anderson-like topological heavy fermion (THF) model for the magic-angle (θ=1.05°) twisted bilayer graphene (MATBLG) [Phys. Rev. Lett. 129, 047601 (2022)], to obtain its Kondo lattice limit. In this limit localized $\mathcal{f}$ electrons on a triangular lattice interact with topological conduction $\mathcal{c}$ electrons. By solving the exact limit of the THF model, we show that the integer fillings ν=0, ±1, ±2 are controlled by the heavy $\mathcal{f}$ electrons, while ν=±3 is at the border of a phase transition between two $\mathcal{f}$-electron fillings. For ν=0, ±1, ±2, we then calculate the Ruderman-Kittel-Kasuya-Yosida (RKKY) interactions between the $\mathcal{f}$ moments in the full model and analytically prove the SU(4) Hund’s rule for the ground state which maintains that two $\mathcal{f}$ electrons fill the same valley-spin flavor. Our (ferromagnetic interactions in the) spin model dramatically differ from the usual Heisenberg antiferromagnetic interactions expected at strong coupling. We show the ground state in some limits can be found exactly by employing a positive semidefinite “bond-operators” method. We then compute the excitation spectrum of the $\mathcal{f}$ moments in the ordered ground state, prove the stability of the ground state favored by RKKY interactions, and discuss the properties of the Goldstone modes, the (reason for the accidental) degeneracy of (some of) the excitation modes, and the physics of their phase stiffness. We develop a low-energy effective theory for the $\mathcal{f}$ moments and obtain analytic expressions for the dispersion of the collective modes. We discuss the relevance of our results to the spin-entropy experiments in TBG.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Resonance from antiferromagnetic spin fluctuations for superconductivity in UTe 2

We report superconductivity originates from the formation of bound (Cooper) pairs of electrons that can move through the lattice without resistance below the superconducting transition temperature $T_c$. Electron Cooper pairs in most superconductors form anti-parallel spin singlets with total spin S = 0, although they can also form parallel spin-triplet Cooper pairs with S = 1 and an odd parity wavefunction. Spin-triplet pairing is important because it can host topological states and Majorana fermions relevant for quantum computation. Because spin-triplet pairing is usually mediated by ferromagnetic (FM) spin fluctuations3, uranium-based materials near an FM instability are considered to be ideal candidates for realizing spin-triplet superconductivity. Indeed, UTe 2 , which has a $T_c$ ≈ 1.6 K, has been identified as a candidate for a chiral spin-triplet topological superconductor near an FM instability, although it also has antiferromagnetic (AF) spin fluctuations. Here we use inelastic neutron scattering (INS) to show that superconductivity in UTe 2 is coupled to a sharp magnetic excitation, termed resonance, at the Brillouin zone boundary near AF order. Because the resonance has only been found in spin-singlet unconventional superconductors near an AF instability, its observation in UTe 2 suggests that AF spin fluctuations may also induce spin-triplet pairing or that electron pairing in UTe 2 has a spin-singlet component.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Using real-time electron microscopy to explore the effects of transition-metal composition on the local thermal stability in charged Li x Ni y Mn z Co 1-y-z O 2 cathode materials

In this study, we use in-situ transmission electron microcopy (TEM) to investigate the thermal decomposition that occurs at the surface of charged Li x Ni y Mn z Co 1-y-z O 2 (NMC) cathode materials of different composition (with y, z=0.8, 0.1 and 0.6, 0.2 and 0.4, 0.3), after they have been charged to their practical upper limit voltage (4.3V). By heating these materials inside the TEM, we are able to directly characterize near surface changes in both their electronic structure (using electron energy loss spectroscopy) and crystal structure and morphology (using electron diffraction and bright-field imaging). The most Ni-rich material (y, z = 0.8, 0.1) is found to be thermally unstable at significantly lower temperatures than the other compositions – this is manifested by changes in both the electronic structure and the onset of phase transitions at temperatures as low as 100°C. Electron energy loss spectroscopy indicates that the thermally induced reduction of Ni ions drives these changes, and that this is exacerbated by the presence of an additional redox reaction that occurs at 4.2V in the y, z = 0.8, 0.1 material. Exploration of individual particles shows that there are substantial variations in the onset temperatures and overall extent of these changes. Of the compositions studied, the composition of y, z = 0.6, 0.2 has the optimal combination of high energy density and reasonable thermal stability. The observations herein demonstrate that real time electron microscopy provide direct insight into the changes that occur in cathode materials with temperature, allowing optimization of different alloy concentrations to maximize overall performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Evolution of ground-state wave function in CeCoIn 5 upon Cd or Sn doping

We present linear polarization-dependent soft-x-ray absorption spectroscopy data at the Ce M 4,5 edges of Cd- and Sn-doped CeCoIn 5 . The 4f ground-state wave functions have been determined for their superconducting, antiferromagnetic, and paramagnetic ground states. The absence of changes in the wave functions in CeCo (In 1- x Cd x ) 5 suggests that the 4f-conduction-electron (c f) hybridization is not affected by global Cd doping, thus supporting the interpretation of magnetic droplets nucleating long-range magnetic order. This is contrasted by changes in the wave function due to Sn substitution. Increasing Sn in CeCo (In 1 - y Sn y ) 5 compresses the 4f orbitals into the tetragonal plane of these materials, suggesting enhanced c f hybridization with the in-plane In(1) atoms and a homogeneous altering of the electronic structure. As these experiments show, the 4 f wave functions are a very sensitive probe of small changes in the hybridization of 4f and conduction electrons, even conveying information about direction dependencies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Double-Bilayer polar nanoregions and Mn antisites in (Ca, Sr)3Mn2O7

Abstract The layered perovskite Ca 3 Mn 2 O 7 (CMO) is a hybrid improper ferroelectric candidate proposed for room temperature multiferroicity, which also displays negative thermal expansion behavior due to a competition between coexisting polar and nonpolar phases. However, little is known about the atomic-scale structure of the polar/nonpolar phase coexistence or the underlying physics of its formation and transition. In this work, we report the direct observation of double bilayer polar nanoregions (db-PNRs) in Ca 2.9 Sr 0.1 Mn 2 O 7 using aberration-corrected scanning transmission electron microscopy (S/TEM). In-situ TEM heating experiments show that the db-PNRs can exist up to 650 °C. Electron energy loss spectroscopy (EELS) studies coupled with first-principles calculations demonstrate that the stabilization mechanism of the db-PNRs is directly related to an Mn oxidation state change (from 4+ to 2+), which is linked to the presence of Mn antisite defects. These findings open the door to manipulating phase coexistence and achieving exotic properties in hybrid improper ferroelectric.

36 MATERIALS SCIENCE↗
DOE OSTI2020

DMFT Reveals the Non-Hermitian Topology and Fermi Arcs in Heavy-Fermion Systems

When a strongly correlated system supports well-defined quasiparticles, it allows for an elegant one-body effective description within the non-Hermitian topological theory. While the microscopic many-body Hamiltonian of a closed system remains Hermitian, the one-body quasiparticle Hamiltonian is non-Hermitian due to the finite quasiparticle lifetime. We use such a non-Hermitian description in the heavy-fermion two-dimensional systems with the momentum-dependent hybridization to reveal a fascinating phenomenon which can be directly probed by the spectroscopic measurements, the bulk “Fermi arcs.” Starting from a simple two-band model, we first combine the phenomenological approach with the perturbation theory to show the existence of the Fermi arcs and reveal their connection to the topological exceptional points, special points in the Brillouin zone where the Hamiltonian is nondiagonalizable. The appearance of such points necessarily requires that the electrons belonging to different orbitals have different lifetimes. This requirement is naturally satisfied in the heavy-fermion systems, where the itinerant c electrons experience much weaker interaction than the localized f electrons. We then utilize the dynamical mean field theory to numerically calculate the spectral function and confirm our findings. We show here that the concept of the exceptional points in the non-Hermitian quasiparticle Hamiltonians is a powerful tool for predicting new phenomena in strongly correlated electron systems.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Evolution of the electronic structure of C{sub 60}/La{sub 0.67}Sr{sub 0.33}MnO{sub 3} interface

The evolution of the electronic structure at the interface between fullerene (C{sub 60}) and La{sub 0.67}Sr{sub 0.33}MnO{sub 3} (LSMO) has been investigated with ultraviolet photoemission spectroscopy and X-ray photoemission spectroscopy. There is a 0.61 eV barrier for the electrons to be injected from LSMO to C{sub 60}. The energy bands keep bending upward with increasing C{sub 60} thickness. A total energy bending of 0.72 eV is observed, changing the C{sub 60} film from n-type to p-type. The n-p transition is ascribed to the diffusion of oxygen from LSMO to C{sub 60} which subsequently strips electrons from C{sub 60}, making the latter p-type. Our results suggest a buffer layer be inserted between the LSMO and C{sub 60} to lower the interface electron barrier and prevent deterioration of the C{sub 60} film in related spintronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗