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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Noncollinear spin order, field-induced transitions, and short-range correlations in Cu 4 ⁢SO 4 ⁢(OH) 6

We report a comprehensive study of spin-$\frac{1}{2}$ quantum magnet brochantite, Cu 4 ⁢SO 4 ⁢(OH) 6 , combining high-field thermodynamic measurements, polarized neutron diffraction, inelastic neutron scattering, and nuclear magnetic resonance spectroscopy. Using bulk magnetization and specific heat measurements we construct the magnetic 𝐻−𝑇 phase diagram for magnetic fields applied along main crystallographic directions up to 24.1 T. Polarized neutron diffraction reveals a noncollinear magnetic ground state confined to the 𝑎⁢𝑏 plane. A field-induced transition is observed for magnetic fields in the 𝑎⁢𝑏 plane whose critical field and character evolve continuously with field direction in the 𝑎⁢𝑏 plane. While the transition for 𝐻 ∥ 𝑏 might be a spin-flop-like transition, the one for 𝐻 ∥ 𝑎 resembles the short-range correlated state above 𝑇 N , suggesting a magnetic configuration related to the quasi-two-dimensional correlations in the 𝑏⁢𝑐 planes. The experimental results demonstrate that the ground-state and field-induced phases cannot be explained by a simple XXZ model with a single dominant exchange interaction and that weaker interchain and anisotropic interactions have to be taken into account. Our work establishes brochantite as a low-symmetry Cu-based quantum magnet with noncollinear order and complex field-induced behavior.

Prokhnenko, Oleksandr [Helmholtz-Zentrum Berlin (H↗
DOE OSTI2015

SECARB Initial Injection Period Reservoir Modeling Report

The Southeast Carbon Sequestration Partnership Phase III Anthropogenic Test at Citronelle Field is the United States’ largest CO 2 capture and transportation, injection, storage and monitoring project using CO 2 derived from a coal-fired power station. The project represents a U.S. Department of Energy research and development initiative designed to demonstrate deep underground injection and containment of 100,000 tonnes or more of anthropogenic-source CO 2 . A series of reservoir modeling runs will be performed during the pre-injection, injection, and post-injection phases of the project and will be used to predict plume migration and areal extent. Pressure, temperature, and downhole measurements (seismic, fluid and logging), all data collected as a part of the monitoring program, are utilized as reservoir performance parameters to tune the existing geophysical and geochemical simulation models. The ability to represent site injection activities with the produced detailed simulation models lend credence to long-term forecasts of CO 2 fate and the progress of the CO 2 plume. This report provides an assessment of the simulation model results for CO 2 injection at the Citronelle Anthropogenic Test site from the period of August 20, 2012 to August 31, 2013.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2015

SECARB Second Injection Period Reservoir Modeling Report

The Southeast Carbon Sequestration Partnership Phase III Anthropogenic Test at Citronelle Field is the United States’ largest CO 2 capture and transportation, injection, storage and monitoring project using CO 2 derived from a coal-fired power station. The project represents a U.S. Department of Energy research and development initiative designed to demonstrate deep underground injection and containment of 100,000 tonnes or more of anthropogenic-source CO 2 . A series of reservoir modeling runs will be performed during the pre-injection, injection, and post-injection phases of the project and will be used to predict plume migration and areal extent. Pressure, temperature, and downhole measurements (seismic, fluid and logging), all data collected as a part of the monitoring program, are utilized as reservoir performance parameters to tune the existing geophysical and geochemical simulation models.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1983

The structure of the heliospheric current sheet - 1978-1982

Continuing the study near solar minimum in 1976-1977 (Hoeksema et al., 1982), the configuration of the heliospheric magnetic field for the period 1976-1982 is calculated using a potential field model. Particular attention is given to the structure during the rising phase, maximum, and early decline of sunspot cycle 21, from 1978 to 1982. Four warps in the current sheet (the boundary between interplanetary magnetic field toward and away from the sun) are seen early in this interval; these give rise to a four-sector structure in the interplanetary magnetic field observed at earth. It is noted that the location of the current sheet changes slowly and extends to a heliographic latitude of approximately 50 deg. The strength of the polar field correction throughout this period is determined and included in the model calculations. The lower latitude magnetic fields become much stronger as the polar fields weaken and reverse polarity near maximum, decreasing the effect of the polar field correction.

Hoeksema, J. T.↗
DOE OSTI2017

Semiclassical approach to dynamics of interacting fermions

Understanding the behaviour of interacting fermions is of fundamental interest in many fields ranging from condensed matter to high energy physics. Developing numerically efficient and accurate simulation methods is an indispensable part of this. Already in equilibrium, fermions are notoriously hard to handle due to the sign problem. Out of equilibrium, an important outstanding problem is the efficient numerical simulation of the dynamics of these systems. In this work we develop a new semiclassical phase-space approach (a.k.a. the truncated Wigner approximation) for simulating the dynamics of interacting fermions in arbitrary dimensions. As fermions are essentially non-classical objects, a phase-space is constructed out of all fermionic bilinears. Classical phase-space is thus comprised of highly non-local (hidden) variables representing these bilinears, and the cost of the method is that it scales quadratic rather than linear with system size. We demonstrate the strength of the method by comparing the results to the exact quantum dynamics of fermion expansion in the Hubbard model and quantum thermalization in the Sachdev–Ye–Kitaev (SYK) model for small systems, where the semiclassics nearly perfectly reproduces correct results. We furthermore analyse fermion expansion in a larger, intractable by exact methods, 2D Hubbard model, which is directly relevant to recent cold atom experiments. - Highlights: • We propose a semiclassical method to simulate dynamics of interacting fermions. • A phase-space is constructed out of all fermionic bilinears. • We study quantum thermalization in the Sachdev–Ye–Kitaev model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Uniqueness of the Fock quantization of fields with unitary dynamics in nonstationary spacetimes

The Fock quantization of fields propagating in cosmological spacetimes is not uniquely determined because of several reasons. Apart from the ambiguity in the choice of the quantum representation of the canonical commutation relations, there also exists a certain freedom in the choice of field: one can scale it arbitrarily absorbing background functions, which are spatially homogeneous but depend on time. Each nontrivial scaling turns out into a different dynamics and, in general, into an inequivalent quantum field theory. In this work we analyze this freedom at the quantum level for a scalar field in a nonstationary, homogeneous spacetime whose spatial sections have S{sup 3} topology. A scaling of the configuration variable is introduced as part of a linear, time dependent canonical transformation in phase space. In this context, we prove in full detail a uniqueness result about the Fock quantization requiring that the dynamics be unitary and the spatial symmetries of the field equations have a natural unitary implementation. The main conclusion is that, with those requirements, only one particular canonical transformation is allowed, and thus only one choice of the field-momentum pair (up to irrelevant constant scalings). This complements another previous uniqueness result for scalar fields with a time varying mass on S{sup 3}, which selects a specific equivalence class of Fock representations of the canonical commutation relations under the conditions of a unitary evolution and the invariance of the vacuum under the background symmetries. In total, the combination of these two different statements of uniqueness picks up a unique Fock quantization for the system. We also extend our proof of uniqueness to other compact topologies and spacetime dimensions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Symmetric Kondo Lattice States in Doped Strained Twisted Bilayer Graphene

We use the topological heavy fermion (THF) model and its Kondo lattice (KL) formulation to study the possibility of a symmetric Kondo (SK) state in twisted bilayer graphene. Via a large-N approximation, we find a SK state in the KL model at fillings v = 0,±1,±2 where a KL model can be constructed. In the SK state, all symmetries are preserved and the local moments are Kondo screened by the conduction electrons. At the mean-field level of the THF model at v = 0,±1,±2,±3 we also find a similar symmetric state that is adiabatically connected to the symmetric Kondo state. We study the stability of the symmetric state by comparing its energy with the ordered (symmetry-breaking) states found in [H. Hu et al., Phys. Rev. Lett. 131, 026502 (2023)., Z.-D. Song and B. A. Bernevig, Phys. Rev. Lett. 129, 047601 (2022).] and find the ordered states to have lower energy at v = 0,±1,±2. However, moving away from integer fillings by doping the light bands, our mean-field calculations find the energy difference between the ordered state and the symmetric state to be reduced, which suggests the loss of ordering and a tendency toward Kondo screening. In order to include many-body effects beyond the mean-field approximation, we also performed dynamical mean-field theory calculations on the THF model in the nonordered phase. The spin susceptibility follows a Curie behavior at v = 0,±1,±2 down to ~2 K where the onset of screening of the local moment becomes visible. This hints to very low Kondo temperatures at these fillings, in agreement with the outcome of our mean-field calculations. At noninteger filling v = ±0.5,±0.8,±1.2 dynamical mean-field theory shows deviations from a 1/T susceptibility at much higher temperatures, suggesting a more effective screening of local moments with doping. Lastly, we study the effect of a C 3⁢z -rotational-symmetry-breaking strain via mean-field approaches and find that a symmetric phase (that only breaks C 3⁢z symmetry) can be stabilized at sufficiently large strain at v = 0,±1,±2. Our results suggest that a symmetric Kondo phase is strongly suppressed at integer fillings, but could be stabilized either at noninteger fillings or by applying strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Nonlocal PNJL model beyond mean field

A nonlocal chiral quark model is consistently extended beyond mean field using a strict 1/N{sub c} expansion scheme. It is found that the 1/N{sub c} corrections lead to a lowering of the temperature of the chiral phase transition in comparison with the mean-field result. On the other hand, near the phase transition the 1/N{sub c} expansion breaks down and a nonperturbative scheme for the inclusion of mesonic correlations is needed in order to describe the phase transition region.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Spatially resolved polarization swings in the supermassive binary black hole candidate OJ 287 with first Event Horizon Telescope observations

We present the first Event Horizon Telescope 1.3 mm observations of the supermassive binary black hole candidate OJ 287. The observations achieved an unprecedented angular resolution of 18 μas and reveal significant structural and polarization variability over just five days, marking the shortest timescale on which such changes have been directly imaged in this source. The inner jet exhibits a twisted ridgeline structure, with features displaying apparent superluminal motions up to about 22 c. The linear polarization maps reveal three main polarized features whose electric-vector position angles (EVPAs) change substantially over the time span of our observations, including a component with a radial polarization consistent with being produced by a recollimation shock. Most notably, we directly resolved two innermost jet components whose EVPAs rotate in opposite directions. The faster component, moving at 2.4 ± 0.9 μas/day (17.4 ± 6.5 c), exhibits counterclockwise EVPA swings of roughly 3.7° per day, while the slower component, with a proper motion of 1.4 ± 0.3 μas/day (10.2 ± 2.2 c), rotates clockwise at approximately 2.5° per day. Previous studies inferred helical magnetic fields in AGN jets from time-resolved or integrated polarization variability but lacked the angular resolution to directly image this effect. Our results provide spatially resolved evidence that a helical magnetic field threads the jet’s collimation and acceleration zone, ruling out models based on the superposition of unresolved components. Our analysis suggests that propagating shocks interact with a Kelvin–Helmholtz plasma instability, illuminating different phases of the helical magnetic field and producing the observed polarization spatial and temporal variability. Moreover, our model naturally accounts for the more rapid polarization rotation observed in the faster moving component. Our model predicts even more rapid swings in polarization, which could be tested with future observations featuring a more densely sampled time coverage.

OJ 287↗
NASA NTRS2014

Multi-Scale Computational Modeling of Two-Phased Metal Using GMC Method

A multi-scale computational model for determining plastic behavior in two-phased CMSX-4 Ni-based superalloys is developed on a finite element analysis (FEA) framework employing crystal plasticity constitutive model that can capture the microstructural scale stress field. The generalized method of cells (GMC) micromechanics model is used for homogenizing the local field quantities. At first, GMC as stand-alone is validated by analyzing a repeating unit cell (RUC) as a two-phased sample with 72.9% volume fraction of gamma'-precipitate in the gamma-matrix phase and comparing the results with those predicted by finite element analysis (FEA) models incorporating the same crystal plasticity constitutive model. The global stress-strain behavior and the local field quantity distributions predicted by GMC demonstrated good agreement with FEA. High computational saving, at the expense of some accuracy in the components of local tensor field quantities, was obtained with GMC. Finally, the capability of the developed multi-scale model linking FEA and GMC to solve real life sized structures is demonstrated by analyzing an engine disc component and determining the microstructural scale details of the field quantities.

nickel alloys↗
DOE OSTI2018

Analysis and modeling of the equilibrium behaviors of U and Pu in molten LiCl-KCl/Cd system at 500 °C

In the field of pyroprocessing of used nuclear fuels, liquid cadmium is applied in different ways to recover transuranics from molten salt, while effecting some degree of separations between transuranics and lanthanides. In this work, a model of the separation performance between uranium and plutonium across the phase boundary between molten salt and liquid cadmium is presented. The salt is the LiCl-KCl eutectic with solute concentrations of UCl 3 and PuCl 3 . The cadmium is the liquid cadmium phase field from the Cd-U-Pu ternary alloy system. Lastly, the model used to describe the behavior of uranium and plutonium in the salt/cadmium system is applied to describe the behavior of plutonium and lanthanide in the salt/cadmium system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Microemulsions in the driven Widom-Rowlinson lattice gas

An investigation of the two-dimensional Widom-Rowlinson lattice gas under an applied drive uncovered a remarkable nonequilibrium steady state in which uniform stripes (reminiscent of an equilibrium lamellar phase) form perpendicular to the drive direction [R. Dickman and R. K. P. Zia, Phys. Rev. E 97, 062126 (2018)]. Here we study this model at low particle densities in two and three dimensions, where we find a disordered phase with a characteristic length scale (a “microemulsion”) along the drive direction. Further we develop a continuum theory of this disordered phase to derive a coarse-grained field-theoretic action for the nonequilibrium dynamics. The action has the form of two coupled driven diffusive systems with different characteristic velocities, generated by an interplay between the particle repulsion and the drive. We then show how fluctuation corrections in the field theory may generate the characteristic features of the microemulsion phase, including a peak in the static structure factor corresponding to the characteristic length scale. This work lays the foundation for understanding the stripe phenomenon more generally.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2002

A model of hollow cathode plasma chemistry

We have developed a new model of hollow cathode plasma chemistry based on the observation that xenon ion mobility is diffusion limited due to resonant charge exchange reactions. The model shows that vapor phase barium atoms are ionized almost immediately and electric fields accelerate the ions upstream from the emission zone. We have also applied the model to the orifice region, where the resultant ion generation profile correlates with previously reported orifice erosion.

hollow cathode↗
DOE OSTI2023

A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts

An iterative approach utilizing density functional theory (DFT, PW91-GGA)-informed mean-field microkinetic models and reaction kinetics experiments is used to determine the reaction mechanism and the active site for formic acid (HCOOH, FA) decomposition over a Pd/C catalyst. Models parametrized using DFT energetics on clean Pd(100) and Pd(111) required large corrections to the DFT energetics for capturing our experimental data. Further, both Pd(111) and Pd(100) models predicted a high coverage of adsorbed CO (CO*), inconsistent with the assumption of a clean surface at which the rate parameters for these models were calculated. To better represent the active site under reaction conditions and explicitly account for the presence of CO*, subsequent microkinetic models were formulated using DFT energetics that were calculated on partially (5/9 ML) CO*-covered Pd (111) and (100) facets. Upon parameter adjustment, the resultant 5/9 ML CO*-covered Pd(100) model, although consistent in terms of CO* coverage, was unable to capture the dehydration path measured in the experiments and was, therefore, deemed not to offer an accurate representation of the active site for FA decomposition over Pd/C. In contrast, a partially CO*-covered Pd(111) model was better at representing the catalytic active site, as in addition to being consistent in terms of CO* coverages, it required small adjustments of the DFT parameters to accurately capture the experimental data set (both dehydrogenation and dehydration). Our results suggest that the reaction occurs via the spectroscopically elusive carboxyl (COOH*) intermediate and that spectator CO*-assisted decomposition pathways play an important role under typical experimental conditions. In addition, our study highlights the importance of striving for coverage self-consistent microkinetic models and for including spectator-assisted mechanisms in order to develop an improved picture of the active site under reaction conditions.

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

Adaptive variational quantum minimally entangled typical thermal states for finite temperature simulations

Scalable quantum algorithms for the simulation of quantum many-body systems in thermal equilibrium are important for predicting properties of quantum matter at finite temperatures. Here we describe and benchmark a quantum computing version of the minimally entangled typical thermal states (METTS) algorithm for which we adopt an adaptive variational approach to perform the required quantum imaginary time evolution. The algorithm, which we name AVQMETTS, dynamically generates compact and problem-specific quantum circuits, which are suitable for noisy intermediate-scale quantum (NISQ) hardware. We benchmark AVQMETTS on statevector simulators and perform thermal energy calculations of integrable and nonintegrable quantum spin models in one and two dimensions and demonstrate an approximately linear system-size scaling of the circuit complexity. We further map out the finite-temperature phase transition line of the two-dimensional transverse field Ising model. Finally, we study the impact of noise on AVQMETTS calculations using a phenomenological noise model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Phase Equilibria in the ZnO-“FeO”-SiO{sub 2} System in Reducing Atmosphere and in the ZnO-“FeO”-SiO{sub 2}-“Cu{sub 2}O” System in Equilibrium with Liquid Copper Metal at 1250 °C (1523 K)

Recent experimental studies in the ZnO-“FeO”-SiO{sub 2} system in reducing atmosphere demonstrated significant discrepancies with the current FactSage thermodynamic model developed using previous experimental data in this system in equilibrium with metallic iron and air. The present experimental study on phase equilibria in the ZnO-“FeO”-SiO{sub 2}-“Cu{sub 2}O” system in equilibrium with liquid copper at 1250 °C (1523 K) at low copper oxide concentrations in slag was initiated and undertaken to resolve these discrepancies. A high-temperature equilibration–rapid quenching–electron-probe X-ray microanalysis (EPMA) technique using a primary phase substrate support and closed system approach with Cu metal introduced to determine effective equilibrium oxygen partial pressure from the Cu{sub metal}/Cu{sub 2}O{sub slag} equilibria was applied to provide accurate information on the liquidus and corresponding solid compositions in the spinel, willemite, and tridymite primary phase fields. The present results confirmed the accuracy of the FactSage model, resolved discrepancies, and demonstrated significant uncertainties in the recent studies by other authors on the system in the open reducing atmosphere. The present study shows how this closed system approach can be used to obtain key thermodynamic data on phase equilibria in systems containing volatile metal species, overcoming the limitations and uncertainties encountered in conventional open gas/condensed phase equilibration with these systems. The study highlights the importance of the focus on obtaining accurate experimental data and the risks of misleading information from inadequate experimental control and analysis. The study also demonstrates that continuing in-depth critical review and analysis of the elemental reactions taking place in complex systems is an essential step in phase equilibrium research.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Superradiant phase in field-matter interactions

We show that semiclassical states adapted to the symmetry of the Hamiltonian are an excellent approximation to the exact quantum solution of the ground and first excited states of the Dicke model. Their overlap with the exact quantum states is very close to 1 except in a close vicinity of the quantum phase transition. Furthermore, they have analytic forms in terms of the model parameters and allow us to calculate analytically the expectation values of field and matter observables. Some of these differ considerably from results obtained via the standard coherent states and by means of Holstein-Primakoff series expansion of the Dicke Hamiltonian. Comparison with exact solutions obtained numerically supports our results. In particular, it is shown that the expectation values of the number of photons and of the number of excited atoms have no singularities at the phase transition. We comment on why other authors have previously found otherwise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗