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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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224 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Strong influence of nonmagnetic ligands on the momentum-dependent spin splitting in antiferromagnets

Here, recent studies show the nonrelativistic antiferromagnetic ordering could generate momentum-dependent spin splitting analogous to the Rashba effect but free from the requirement of relativistic spin-orbit coupling. Whereas the classification of such compounds can be illustrated by different spin-splitting prototypes (SSTs) from symmetry analysis and density-functional-theory calculations, the huge variation in chemical bonding and structures of these diverse compounds possibly clouds the issue of how much of the variation in spin splitting can be traced back to the symmetry-defined characteristics, rather to the underlining chemical and structural diversity. The alternative model Hamiltonian approaches do not confront the issues of chemical and structural complexity but often consider only the magnetic sublattice, dealing with the all-important effects of the nonmagnetic ligands via renormalizing the interactions between the magnetic sites. To this end, we constructed a DFT model Hamiltonian that allows us to study SSTs at constant chemistry while retaining the realistic atomic-scale structure including ligands. This is accomplished by using a single, universal magnetic skeletal lattice (Ni 2+ ions in rocksalt NiO) and designing small displacements of the nonmagnetic (oxygen) sublattice which produce, by design, the different SST magnetic symmetries. We show that (i) even similar crystal structures having very similar band structures can lead to contrasting behavior of spin splitting vs momentum, and (ii) even subtle deformations of the nonmagnetic ligand sublattice could cause a giant spin splitting in AFM-induced SST. This is a paradigm shift relative to the convention of modeling magnets without considering the nonmagnetic ligand that mediates indirect magnetic interaction (e.g., superexchange).

36 MATERIALS SCIENCE↗
DOE OSTI2020

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

Without rigorous symmetry constraints, solutions to approximate electronic structure methods may artificially break symmetry. In the case of the relativistic electronic structure, if time-reversal symmetry is not enforced in calculations of molecules not subject to a magnetic field, it is possible to artificially break Kramers degeneracy in open shell systems. This leads to a description of excited states that may be qualitatively incorrect. Despite this, different electronic structure methods to incorporate correlation and excited states can partially restore Kramers degeneracy from a broken symmetry solution. For single-reference techniques, the inclusion of double and possibly triple excitations in the ground state provides much of the needed correction. Formally, however, this imbalanced treatment of the Kramers-paired spaces is a multi-reference problem, and so methods such as complete-active-space methods perform much better at recovering much of the correct symmetry by state averaging. Using multi-reference configuration interaction, any additional corrections can be obtained as the solution approaches the full configuration interaction limit. A recently proposed “Kramers contamination” value is also used to assess the magnitude of symmetry breaking.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Electronic Structure and Bonding of US, SUO, and US 2

Anion photoelectron spectra of US – and US 2 – were recorded using the third (355 nm) and fourth (266 nm) harmonics of an Nd:YAG laser, which yielded vertical detachment energies (VDEs) of 1.71 and 2.02 eV, respectively. The experimental results are supported by extensive relativistic ab initio calculations, primarily at the coupled cluster level of theory, with systematic sequences of correlation consistent basis sets. Calculations include the closely related SUO and SUO – molecules, as well as the oxide congeners UO/UO – and UO 2 /UO 2 – which are well-known experimentally and provide benchmark systems for the sulfide calculations. Adiabatic electron detachment energies (ADEs) are computed for UO – , UO 2 – , US – , SUO – , and US 2 – using the Feller–Peterson–Dixon (FPD) composite approach. Additionally, ADEs are determined for UO – and US – using a spinor-based coupled cluster approach where spin–orbit coupling is included at the orbital level. VDEs are derived from the ab initio results from Franck–Condon simulations of the photoelectron spectra.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

On the theory of nonhomogeneous nonequilibrium superconductivity in 2D systems with massless fermions

Here we analyze static and nonequilibrium superconducting properties of a 2D relativistic-like model system with local electron-electron interaction, Rashba spin-orbit interaction αR in presence of time-dependent in-plane magnetic field H(t). It is shown that similar to the 2D case with ordinary massive quasiparticle dispersion ε(k)~|k| 2 at large fields, such a system demonstrates a nonhomogeneous superconducting stripe phase with the order parameter Δ(r)=Δ(0)cos(2[μ B B×r]n/$\hbarυ_F$) (B is the magnetic induction, υF is the Fermi velocity, n is the normal to the plane, μ B is the Bohr magneton, and αR$\ll$υF) where the stripes are oriented along the B direction. In the considered system, the inter-stripe period L and the magnitude of the magnetic field B are related by a universal relation BL=$\hbarυ_F$/μ B ≃0.714∙10 -4 Tm. Contrary to the case of massive quasiparticles, where the condition α R ~υ F can be, in principle, satisfied by increasing α R or by charge doping (Fermi velocity decreasing), in a relativistic-like system, where υF is doping-independent and one-two orders of magnitude larger than typical Fermi velocity in the “standard” 2D systems, the stripe phase can be the ground state at a rather low doping level. We also analyzed the nonequilibrium properties of the system with a focus on the melting of the stripe order (when the magnetic field is quenched to a lower value) and stripe dynamics (when the field is rotated by 90° degrees) and found several notable results. In particular, it was shown that the stripe domains melt according to law R~1$\sqrt{t}$ at initial times, while at longer times they shrink exponentially. In the case of the flipped magnetic field, the stripe orientation gradually turns from x- to y-direction, and the intermediate “crossed-stripe” phase takes place during times of order of picoseconds. Such a crossed phase is built of periodic superconducting bubbles that potentially may have applications in modern ultrafast superconducting technologies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Novel Instrumentation for Advanced Quantum Chromodynamics Studies with Flavor Sensitivity

The true nature of ordinary matter has always fascinated humankind, whose imagination has been pointed to the right direction since the 5th century BC with the first known atomic theory by Leucippus and Democritus. They described the matter as formed by small, invisible, indivisible, and eternal particles: the atoms. A long investigation followed them, including contributions from several of history?s greatest philosophers and scientists. The progress led to the understanding that atoms have an internal structure consisting of a central nucleus composed of protons and neutrons, surrounded by a cloud of electrons. About 50 years ago, scientists discovered that nucleons also have an internal structure. Through the Deep Inelastic Scattering (DIS) experiments, on which a lepton is scattered off a nucleon, it was possible to access the distribution of partons inside the nucleon along the longitudinal direction defined by the hard-scale probe. It was a crucial step in developing Quantum Chromodynamics (QCD), currently the best theory describing the subatomic matter. Ultimately, DIS was recognized as a limited tool to investigate the nucleon structure because it is mainly sensitive to observables at the probe?s energy scale. In recent decades, theoretical developments have allowed defining soft-scale observables by measuring more complex processes. Reactions such as Semi-Inclusive Deep Inelastic Scattering (SIDIS) with single or di-hadron production, can provide information about the momentum of parton inside the nucleon. In particular, polarized SIDIS allows access to the Transverse-Momentum-Dependent (TMD) parton distributions describing the correlations of the quark and gluon degrees of freedom in transverse momentum and spin. This study can provide three-dimensional imaging of nucleon structure and inner dynamics, as long as the hadronic component in the final state can be measured. Identifying the species of the produced particles provides information on the quark flavor and assumes a crucial role in this context. The thesis describes the work carried out by the author in preparing novel instrumentation for particle identification in the final state of DIS experiments, to support modern analysis of the parton dynamics within the basic confined object (nucleon) with flavor sensitivity. The work has been focused on the CLAS12 spectrometer in operation at Jefferson Laboratory (JLab), Newport News, VA, USA, and the ePIC experiment in preparation for the future Electron-Ion Collider (EIC) at Brookhaven National Laboratory (BNL), Long Island, NY, USA. CLAS12 is a fixed-target experiment using a 12 GeV beam of polarized electrons scattering off polarized nuclear targets. In 2018 and 2022, two Ring Imaging Cherenkov (RICH) detector modules were installed to improve the ?±/K± separation in the high-momentum region (3÷8 GeV/c) of the experiment. The author contributed to the assembly, installation, and com- missioning of the second RICH module, to the efficiency studies of the first module, and to the first SIDIS analysis with high-momentum kaons identified by the RICH. These studies led to the observation of the first spin asymmetry with high-momentum kaons from the CLAS12 experiment, and an initial assessment of the systematic error associated with the hadron identification. ePIC will be the first experiment at the future EIC, the new collider designed to expand the frontiers of QCD. The author was involved in the development of the dual-radiator Ring Imaging Cherenkov (dRICH). This detector will interpolate the measurements of the Cherenkov angles of photons produced by relativistic particles crossing two different radiators to identify charged hadrons. The author contributed to the studies conducted with the dRICH prototype, developing the reconstruction and analysis software and simulations, characterizing the aerogel radiator samples, and being responsible for the tracking system used during the beam tests. The performance obtained by the prototype has been progressively improved and the results are now comparable with the expectation derived from the simulation and satisfy the requirements of the experiment. In Chapter 1, the SIDIS theory is briefly introduced, outlying the connection with the experimental measurement. Chapter 2 includes the description of the CLAS12 RICH, its assembly and installation, and the efficiency study. In Chapter 3, the analysis of the Beam-Spin Asymmetry associated with SIDIS kaons is described. Chapter 4 describes the contribution to the dRICH for EIC, starting from a description of the ePIC experiment and focusing on the studies performed for the dRICH prototype. The conclusions of this work are summarized at the end.

Vallarino, Simone↗
DOE OSTI2026

Shakeup and shakeoff spectra in the electron capture decay of atomic 7 Be

The most stringent laboratory-based experimental limits on the existence of submegaelectronvolt sterile neutrinos are currently set by decay spectroscopy of radioactive 7 Be embedded into superconducting sensors. The systematic uncertainties are dominated by the modeling of the electron shakeup and shakeoff spectra that are not based on state-of-the-art atomic theory and do not include electron correlations or relativistic effects. We have used the multiconfiguration Dirac-Fock formalism to obtain correlated wave functions ab initio and compute all single and double shake processes in the electron capture decay of atomic 7 Be . The simulations can explain some but not all of the observed spectral features, likely because the wave functions are modified by the Ta sensor material that the 7 Be is embedded into. The new models also show that the 𝐿/𝐾 electron capture ratio of 7 Be in Ta has previously been slightly underestimated revising the previous value of 0.070(7) to a new value of 0.0756(20).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Transport model comparison studies of intermediate-energy heavy-ion collisions

Transport models are the main method to obtain physics information on the nuclear equation of state and in-medium properties of particles from low to relativistic-energy heavy-ion collisions. The Transport Model Evaluation Project (TMEP) has been pursued to test the robustness of transport model predictions in reaching consistent conclusions from the same type of physical model. To this end, calculations under controlled conditions of physical input and set-up were performed with various participating codes. These included both calculations of nuclear matter in a box with periodic boundary conditions, which test separately selected ingredients of a transport code, and more realistic calculations of heavy-ion collisions. Over the years, six studies have been performed within this project. In this intermediate review, we summarize and discuss the present status of the project. We also provide condensed descriptions of the 26 participating codes, which contributed to some part of the project. These include the major codes in use today. After a compact description of the underlying transport approaches, we review the main results of the studies completed so far. They show, that in box calculations the differences between the codes can be well understood and a convergence of the results can be reached. These studies also highlight the systematic differences between the two families of transport codes, known under the names of Boltzmann–Uehling–Uhlenbeck (BUU) and Quantum Molecular Dynamics (QMD) type codes. However, when the codes were compared in full heavy-ion collisions using different physical models, as recently for pion production, they still yielded substantially different results. This calls for further comparisons of heavy-ion collisions with controlled models and of box comparisons of important ingredients, like momentum-dependent fields, which are currently underway. Furthermore, our evaluation studies often indicate improved strategies in performing transport simulations and thus can provide guidance to code developers. Results of transport simulations of heavy-ion collisions from a given code will have more significance if the code can be validated against benchmark calculations such as the ones summarized in this review.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

New state of matter between the hadronic phase and the quark-gluon plasma?

Lattice-quantum chromodynamics (QCD) simulations and theoretical arguments hint at the existence of an intermediate phase of strongly interacting matter between a confined hadron gas and a deconfined quark-gluon plasma (QGP). We qualitatively and semiquantitatively explore and differentiate the phase structures in the temperature window from the QCD pseudocritical temperature 𝑇 c ≃ 160 MeV to the pure gluonic deconfinement temperature 𝑇 d ≃ 285 MeV. We propose a three-regime picture using a hadron resonance gas description augmented with the exponential spectrum of strings, corresponding to highly excited mesons and glueballs, based on the analysis of a large number 𝑁 c of colors. We estimate the entropy density from our model to confirm that the lattice-QCD data are bracketed with three regimes, i.e., a hadron gas, a QGP, and a new phase for 𝑇 c ≲ 𝑇 ≲ 𝑇 d . In this new phase, which we name a spaghetti of quarks with glueballs (SQGBs), thermal degrees of freedom of quarks are liberated, yet gluons remain confined in glueballs. Since the Hagedorn temperature 𝑇 H ∼ 285 MeV is universal in the meson and the glueball sectors, in the infinite-𝑁 c limit, the phase diagram in the plane of the baryon chemical potential and the temperature is reduced to one with the confined and deconfined phases and quarkyonic matter at high density. At large but finite 𝑁 c , an SQGB window may open between these phases. We point out that the SQGB has interesting similarities with quarkyonic matter and that this matter in the large-𝑁 c limit is confined as measured by the interaction between heavy quarks, but behaves in other respects like a quasifree gas of quarks. As a result of the extrapolation to 𝑁 c = 3, we present a revised phase diagram with the SQGB phase bounded by thermal crossovers. Finally, we give a quantitative analysis of chiral-symmetry restoration in the SQGB phase.

Color confinement↗