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DOE OSTI2022

Construction of Fractal Order and Phase Transition with Rydberg Atoms

We propose the construction of a many-body phase of matter with fractal structure using arrays of Rydberg atoms. The degenerate low energy excited states of this phase form a self-similar fractal structure. This phase is analogous to the so-called “type-II fracton topological states.” The main challenge in realizing fractonlike models in standard condensed matter platforms is the creation of multispin interactions, since realistic systems are typically dominated by two-body interactions. In this work, we demonstrate that the van der Waals interaction and experimental tunability of Rydberg-based platforms enable the simulation of exotic phases of matter with fractal structures, and the study of a quantum phase transition involving a fractal ordered phase.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1988

Theoretical spectrum of AlN

Theoretical spectroscopic constants and radiative lifetimes are presented for the low-lying electronic states of AlN and AlN(+). The ground state of AlN is predicted to be X 3Pi, in agreement with earlier theoretical calculations, but the A 3Pi- state is extremely low-lying. The near degeneracy of these states is analogous to the situation for Al2 and implies that sigma and pi bonds are of nearly equal strength. The 3Pi - 3Pi AlN band system observed in emission is assigned as the C 3Pi - X 3Pi transition. The C 3Pi radiative lifetime is estimated as 151, 163, and 175 ns for v-prime = 0, 1, 2 respectively. These lifetimes may be significantly shortened by dissociation by the (1) 5Pi stated. The calculated D(e) of 2.35 eV for the ground state is about half that of the isovalent BN molecule. Thus the bonding in AlN is significantly weaker than for BN owing to the smaller overlaps of the valence orbitals.

Langhoff, Stephen R.↗

DOE OSTI2024

Analog B ( M 1 ) strengths in the T z = ± 3 2 mirror nuclei Mn 47 and Ti 47

The lifetimes of the first excited 7 2 − states in the T z = ± 3 2 mirror nuclei Mn 47 and Ti 47 have been extracted utilizing the γ -ray line shape method, giving τ = 687 ( 36 ) ps and τ = 331 ( 15 ) ps respectively. Since these transitions are essentially pure M 1 transitions, these results allow for a high-precision comparison of analog M 1 strengths in mirror nuclei. The two analog B ( M 1 ) s are observed to be identical to a precision of about 10 % . The expected dependence of the transition matrix element with T z has been used to extract the separate isoscalar and isovector components of the transition strength, and the results are discussed in the context of predictions, based on the isospin formalism, regarding analog B ( M 1 ) strengths. Published by the American Physical Society 2024

39 ≤ A ≤ 58↗

NASA NTRS1975

Large Angle Satellite Attitude Maneuvers

Two methods are proposed for performing large angle reorientation maneuvers. The first method is based upon Euler's rotation theorem; an arbitrary reorientation is ideally accomplished by rotating the spacecraft about a line which is fixed in both the body and in space. This scheme has been found to be best suited for the case in which the initial and desired attitude states have small angular velocities. The second scheme is more general in that a general class of transition trajectories is introduced which, in principle, allows transfer between arbitrary orientation and angular velocity states. The method generates transition maneuvers in which the uncontrolled (free) initial and final states are matched in orientation and angular velocity. The forced transition trajectory is obtained by using a weighted average of the unforced forward integration of the initial state and the unforced backward integration of the desired state. The current effort is centered around practical validation of this second class of maneuvers. Of particular concern is enforcement of given control system constraints and methods for suboptimization by proper selection of maneuver initiation and termination times. Analogous reorientation strategies which force smooth transition in angular momentum and/or rotational energy are under consideration.

Cochran, J. E.↗

DOE OSTI2026

Pressure-dependent kinetics of cyclopentene consumption

Recent experiments have uncovered deficiencies in the ability of current kinetic models for cyclopentane combustion to predict species profiles as a function of O2 concentration. One likely source of these discrepancies flows from the limited availability of relevant kinetic data for key functionalized intermediates, requiring the use of distant analogies to estimate their rates. This work fills this gap for cyclopentene, the most prominent C5 intermediate in low-temperature cyclopentane combustion. Ab initio transition-state-theory based master equation methods are used to calculate pressure-dependent rate constants across four potential energy surfaces (C5H8 + OH, C5H8 + HO2, C5H7, and C5H7 + O2). Potential energy surfaces are characterized at the CCSD(T)-F12/cc-pVDZ-F12//revDSD-PBEP86-D3BJ/def2-TZVPP level of theory. Pressure-dependent rate constants and branching fractions are determined via 1D master equation calculations. The results are used to analyze the competition for radicals between cyclopentene and cyclopentane in the intermediate temperature region, and to identify the dominant pathways flowing from these initiation channels. On the OH initiation surface, we find good agreement with recently published experimental rate constants at high temperature, and we elucidate the complex temperature dependence below 800 K, where 𝜋𝜋 addition becomes prominent. On the HO2 initiation surface, we find an interesting alternative route to bicyclic ether formation via well-skipping over the HO2 adduct well. On the cyclopentenyl radical surface, the major product is cyclopentadiene plus H. On the cyclopentenyl + O2 surface, we find that resonance stabilization largely prevents the allylic radical from undergoing oxidation, whereas the alkylic radical has a somewhat elevated propensity for oxidation pathways relative to cyclopentyl.

ab initio calculations↗

DOE OSTI2021

Spin and charge excitations in the correlated multiband metal Ca 3 Ru 2 O 7

We use Ru $L_3$-edge resonant inelastic x-ray scattering to study the full range of excitations in Ca 3 Ru 2 O 7 from meV-scale magnetic dynamics through to the eV-scale interband transitions. This bilayer 4d-electron correlated metal expresses a rich phase diagram, displaying long-range magnetic order below 56 K followed by a concomitant structural, magnetic, and electronic transition at 48 K. In the low-temperature phase, we observe a magnetic excitation with a bandwidth of ~30 meV and a gap of ~8 meV at the zone center, in excellent agreement with inelastic neutron scattering data. The dispersion can be modeled using a Heisenberg Hamiltonian for a bilayer S = 1 system with single-ion anisotropy terms. At a higher energy loss, dd-type excitations show heavy damping in the presence of itinerant electrons, giving rise to a fluorescencelike signal appearing between the $t_{2g}$ and $e_g$ bands. At the same time, we observe a resonance originating from localized $t_{2g}$ excitations, in analogy to the structurally related Mott insulator Ca 2 RuO 4 . But whereas Ca 2 RuO 4 shows sharp separate spin-orbit excitations and Hund’s-rule driven spin-state transitions, here we identify only a single broad asymmetric feature. These results indicate that local intraionic interactions underlie the correlated physics in Ca 3 Ru 2 O 7 , even as the excitations become strongly mixed in the presence of itinerant electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials

Lanthanides in the trivalent oxidation state are typically described using an ionic picture that leads to localized magnetic moments. The hierarchical energy scales associated with trivalent lanthanides produce desirable properties for e.g., molecular magnetism, quantum materials, and quantum transduction. Here, we show that this traditional ionic paradigm breaks down for praseodymium in the tetravalent oxidation state. Synthetic, spectroscopic, and theoretical tools deployed on several solid-state Pr 4+ -oxides uncover the unusual participation of 4f orbitals in bonding and the anomalous hybridization of the 4f 1 configuration with ligand valence electrons, analogous to transition metals. The competition between crystal-field and spin-orbit-coupling interactions fundamentally transforms the spin-orbital magnetism of Pr 4+ , which departs from the J eff = 1/2 limit and resembles that of high-valent actinides. Our results show that Pr 4+ ions are in a class on their own, where the hierarchy of single-ion energy scales can be tailored to explore new correlated phenomena in quantum materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Emerging tension between isospin symmetry and nuclear deformation at 𝐴 = 78

Since the nuclear interaction is, to first order, isospin independent, simple relationships can be derived for 𝐸⁢2 strengths across isobaric analog states within an isobaric triplet. At the same time, there is a well-known relationship between the 2 + excitation energy and the 𝐵(𝐸⁢2;2 + → 0 + ) transition strength in deformed even-even nuclei. Here, we highlight a tension between these two trends in the 𝐴 = 78 isobaric triplet. Recent level-energy determinations indicate that the proton-rich member of the triplet, 78 Zr, is strongly deformed while recent lifetime measurements in 78 Sr and 78 Y, as extrapolated into 78 Zr, would imply that 78 Zr is weakly deformed. Furthermore, we explore the implications of this apparent contradiction and explore potential solutions.

59 ≤ A ≤ 89↗

NASA NTRS1985

Heat transfer and fluid mechanics measurements in transitional boundary layer flows

Experimental results are presented to document hydrodynamic and thermal development of flat-plate boundary layers undergoing natural transition. Local heat transfer coefficients, skin friction coefficients and profiles of velocity, temperature and Reynolds normal and shear stresses are presented. A case with no transition and transitional cases with 0.68% and 2.0% free-stream disturbance intensities were investigated. The locations of transition are consistent with earlier data. A late-laminar state with significant levels of turbulence is documented. In late-transitional and early-turbulent flows, turbulent Prandtl number and conduction layer thickness values exceed, and the Reynolds analogy factor is less than, values previously measured in fully turbulent flows.

Wang, T.↗

NASA NTRS1985

Heat transfer and fluid mechanics measurements in transitional boundary layer flows

Experimental results are presented to document hydrodynamic and thermal development of flat-plate boundary layers undergoing natural transition. Local heat transfer coefficients, skin friction coefficients and profiles of velocity, temperature and Reynolds normal and shear stresses are presented. A case with no transition and transitional cases with 0.68 percent and 2.0 percent free-stream disturbance intensities were investigated. The locations of transition are consistent with earlier data. A late-laminar state with significant levels of turbulence is documented. In late-transitional and early-turbulent flows, turbulent Prandtl number and conduction layer thickness values exceed, and the Reynolds analogy factor is less than, values previously measured in fully turbulent flows.

Wang, T.↗

NASA NTRS2011

Fingerprinted circuits and methods of making and identifying the same

A circuit having a fingerprint for identification of a particular instantiation of the circuit is disclosed. The circuit may include a plurality of digital circuits or gates. Each of the digital circuits or gates is responsive to a configuration voltage applied to its analog input for controlling whether or not the digital circuit or gate performs its intended digital function and each of the digital circuits or gates transitioning between its functional state and its at least one other state when the configuration voltage equals a boundary voltage. The boundary voltage varies between different instantiations of the circuit for a majority of the digital circuits or gates and these differing boundary voltages serving to identify (or fingerprint) different instantiations of the same circuit.

Ferguson, Michael Ian↗

NASA NTRS2012

Fingerprinted circuits and methods of making and identifying the same

Ferguson, Michael Ian↗

NASA NTRS1987

Space Shuttle Main Engine plume spectral monitoring preliminary results

In order to provide the information necessary to develop a rocket engine ground test failure detection monitor which keys on anomalous activity in the plume, a series of experimental observations were made during single engine Space Shuttle Main Engine (SSME) tests. The observations were conducted from the 220 nm wavelength in the ultraviolet out to the 15 micron wavelength in the infrared. Four types of instruments were employed including analog autoranging narrow band radiometers, optical multichannel analyzers, mechanical scanning and film plate spectrometers, and imaging cameras. Some results included: strong OH radiation in the UV up to vibrational transition state four; Na and K radiation lines in all phases of engine operation; reaction of some of the instruments to minor engine anomalies; good shock structure imaging; striations in the flow in the 310 nm OH band; and detection of gross changes in engine operating state such as start or shutdown.

Cikanek, H. A., III↗

DOE OSTI2024

High-Pressure Polymorphism in Silver Ferrite Delafossite, AgFeO 2

The delafossites are a class of layered metal oxides that are notable for being able to exhibit optical trans- parency alongside an in-plane electrical conductivity, making them promising platforms for the development of transparent conductive oxides. Pressure-induced polymorphism offers a direct method for altering the electrical and optical properties in this class, and although the copper delafossites have been studied extensively under pressure, the silver delafossites remain only partially studied. We report two new high-pressure polymorphs of silver ferrite delafossite, AgFeO 2 , that are stabilized above ~6 GPa and ~14 GPa. In situ X-ray diffraction and vibrational spectroscopy measurements are used to examine the structural changes across the two phase transitions. The high-pressure structure between 6–14 GPa is assigned as a monoclinic C2/c structure that is analogous to the high-pressure phase reported for AgGaO 2 . As a result, nuclear resonant forward scattering reveals no change in the spin state or valence state at the Fe 3+ site up to 15.3 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

A Chemist’s Guide to Solid-State Qubits: Diamond Color Centers as Embedded Vacancy-Centered Molecules

Diamond point defects or color centers are at the crux of solid-state quantum technology applications, from computing to sensing. Modeling molecular qubits has advanced by leaps and bounds mainly due to the advanced quantum mechanical (QM) tools in the arsenal of quantum chemists for modeling (isolated) molecular systems, which should be easily translatable for analogous systems in the solid state. Here, we simulate a series of diamond defects: a carbon vacancy (V C ) and second row substitutions that are adjacent to a V C or D C V C , with D = B, N, and O, to evaluate their magnetic and optical properties. We applied molecular orbital principles, an embedded cluster method, and a multiconfigurational QM theory to computationally characterize the above-mentioned defects for a multitude of spin, charge, and excited states. Our computational approach delivered high-quality QM insights that compare well with experiments. Furthermore, with this framework, we confirm the spin-triplets B C V C – and O C V C 0 to be analogous to N C V C – , with calculated bright transitions that respectively correspond to UV (3.80 eV) and blue (2.65 eV) light absorption and emission lifetimes (τ) of 2.3 and 5.6 ns, which are higher in energy and more short-lived (and thus brighter) than that for N C V C – : green (2.26 eV), τ = 9.5 ns.

Martirez, John Mark P. [Princeton Plasma Physics L↗

NASA NTRS1980

System architecture study of an orbital GPS user terminal

The generic RF and applications processing requirements for a GPS orbital navigator are considered. A line of demarcation between dedicated analog hardware, and software/processor implementation, maximizing the latter is discussed. A modular approach to R/PA design which permits several varieties of receiver to be constructed from basic components is described. It is a basic conclusion that software signal processing of the output of the baseband correlator is the best choice of transition from analog to digital signal processing. High performance sets requiring multiple channels are developed from a generic design by replicating the RF processing segment, and modifying the applications software to provide enhanced state propagation and estimation.

Martin, D. P.↗

DOE OSTI2022

Geometry, Disorder and Phase Transitions in Topological States of Matter

The quantum Hall effect is the birthplace of topological states of matter, a major theme at the forefront of condensed matter physics in the past two decades. The fractional quantum Hall (FQH) effect revolutionized our understanding of phases of electronic matter. FQH states support exotic fractionally charged excitations that obey Abelian or non-Abelian fractional statistics, which are topological excitations that result from the underlying topological order. During this project, our group discovered a previously unrecognized geometric degree of freedom of incompressible FQH states and studied that for a variety of gapped FQH states. We brought this new concept into direct contact with experiments for the first time by generalizing it to Fermi-liquid states of composite fermions. Using the newly formulated powerful infinite Density Matrix Renormalization Group method, our numerical calculations yielded a parameter free prediction that was found to be in excellent agreement with experimental findings on electron systems in semiconductor heterostructures. In parallel, we performed extensive numerical studies on different, competing phases at various Landau level filling factors, and quantum phase transitions that result from such a competition, e.g. Abelian-non-Abelian phase transitions in bilayer systems. We studied geometrical excitations dubbed “gravitons” (because of their analogy with excitations in the theory of gravitation) and ways to excite and detect them, and explored how they couple with topological excitations. In graphene-based chiral materials, we realized the ability to tune through different incompressible and compressible states in a single Landau level, and found appropriate experimental parameters for the exploration of universal Luttinger liquid behavior not obtained in semiconductor-based electron systems. We showed that topological systems had a very different response from nontopological systems to strong disorder (many-body localization) as well as periodic drives.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Coupling between collective modes in the deformed 98 Zr nucleus: Insights from consistent HFB+QRPA calculations with the Gogny interaction

The Zirconium isotopes exhibit structural properties that present multiple challenges to nuclear theory. Investigations of the coupling present within isoscalar modes and within isovector modes are scarce but important for advancing our understanding of the microscopic picture of nuclei. To explore some of these underlying coupling features, and to test the predictive power of a state-of the-art nuclear structure approach, we provide a detailed analysis of the properties of 90,96,98Zr. This region includes a benchmarking case and offers insights into nuclear deformation phenomena. To investigate the coupling between collective modes in deformed nuclei, we focused our analysis on the ground and excited-state properties of these isotopes, employing a consistent approach with the axially-symmetric deformed Hartree-Fock-Bogoliubov (HFB) and the Quasiparticle Random Phase Approximation (QRPA) framework, both using the Gogny D1M force. This approach effectively describes both low-lying and giant-resonance states. We devoted special attention to the deformed 98Zr nucleus, where we confirm the existence of coupling between monopole and quadrupole excitations through the K π = 0 + QRPA components and demonstrate an analogous dipole-octupole coupling through the K π = 0 − and K π = 1 − components. Intrinsic transition densities and associ ated radial projections illustrate the coupling. Our work complements and extends earlier studies carried out using density-functional-based methods and notably, we included the complete Coulomb interaction also in the pairing fields, i.e. we treat terms exactly that are approximated in typical calculations that use the Gogny D1 and D2 interaction families.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗