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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Unraveling the transformation pathway of the 𝛽 to 𝛾 phase transition in Ga 2 ⁢O 3 from atomistic simulations

Defect spinel 𝛾−Ga 2 ⁢O 3 is the least stable polymorph of Ga 2 ⁢O 3 , so its frequent appearance as a structural defect within or on the surface of monoclinic 𝛽−Ga 2 ⁢O 3 remains a mystery. Through first-principles calculations, we explore potential pathways for the phase transition from 𝛽−Ga 2⁢ O 3 to 𝛾−Ga 2 ⁢O 3 , and examine two key driving forces: tensile strain and Ga deficiency. When configurational entropy contributions to phase energies are included, the 𝛾 phase becomes energetically competitive with the 𝛽 phase, with the free energy difference between these phases diminishing even further under Ga-deficient conditions. Notably, a stability crossover occurs at room temperature at high vacancy concentrations ([V$^{3−}_{Ga}$]>3%) . A simple model 𝛽 → 𝛾 transformation pathway is identified, comprising two primary reactions, that enables the formation of the 𝛾 phase via simultaneous migration of Ga atoms from tetrahedral lattice sites to octahedral interstitial positions. The transformation barriers are prohibitively large in pristine Ga 2 ⁢O 3 , but can be substantially reduced by: (1) the presence of Ga vacancies, (2) elongational strains along the crystallographic 𝑎-axis, and (3) when volumetric relaxations are possible during transformation. These results elucidate prior experimental observations, where 𝛾−Ga 2⁢ O 3 is seen on damaged surfaces or in highly 𝑛-type 𝛽−Ga 2⁢ O 3 environments, which support Ga deficiency and mechanical strain. The insights into the driving forces and mechanisms of 𝛾−Ga 2⁢ O 3 formation enhance understanding of how localized strain and nonequilibrium defect concentrations may facilitate its formation from the 𝛽 phase.

Defects↗
DOE OSTI2026

Manipulation of Localized Excitons in CrPS4 by Temperature and Magnetic Field

Layered van der Waals magnetic semiconductors provide a versatile platform for exploring excitonic phenomena intertwined with spin and lattice degrees of freedom, enabling excitons to act as sensitive probes of magnetic order. CrPS4 is a layered antiferromagnetic semiconductor that hosts rich excitonic features whose microscopic origin and connection to magnetic ordering remain incompletely understood. Here, we investigate the electronic and excitonic properties of bulk CrPS4 using a combination of many-body perturbation theory, dynamical mean-field theory, and photoluminescence-based experiments. Our calculations establish CrPS4 as a direct-gap semiconductor with a bandgap of 2.48 eV in the antiferromagnetic phase. Several subbandgap excitonic transitions are predicted by theory, comprising multiple spin-allowed excitons and an additional spin-flip excitation, predominantly localized on the Cr3+ ions. Temperature- and magnetic-field-dependent optical measurements reveal thermally driven exciton redistribution among localized states and identify characteristic energy shifts that provide clear optical signatures of magnetic phase transitions in CrPS4. These results provide insights into the excitonic transitions of antiferromagnets and suggest potential routes for all-optical sensing and light-driven control of their magnetic order.

2D materials↗
NASA NTRS1996

Hypersonic Boundary Layer Stability Experiments in a Quiet Wind Tunnel with Bluntness Effects

Hypersonic boundary layer measurements over a flared cone were conducted in a Mach 6 quiet wind tunnel at a freestream unit Reynolds number of 2.82 million/ft. This Reynolds number provided laminar-to-transitional flow over the cone model in a low-disturbance environment. Four interchangeable nose-tips, including a sharp-tip, were tested. Point measurements with a single hot-wire using a novel constant voltage anemometer were used to measure the boundary layer disturbances. Surface temperature and schlieren measurements were also conducted to characterize the transitional state of the boundary layer and to identify instability modes. Results suggest that second mode disturbances were the most unstable and scaled with the boundary layer thickness. The second mode integrated growth rates compared well with linear stability theory in the linear stability regime. The second mode is responsible for transition onset despite the existence of a second mode subharmonic. The subharmonic disturbance wavelength also scales with the boundary layer thickness. Furthermore, the existence of higher harmonics of the fundamental suggests that nonlinear disturbances are not associated with 'high' free stream disturbance levels. Nose-tip radii greater than 2.7% of the base radius completely stabilized the second mode.

Lachowicz, Jason T.↗
NASA NTRS1990

Simulation studies of plasma waves in the electron foreshock - The transition from reactive to kinetic instability

Particle simulation experiments were used to analyze the electron beam-plasma instability. It is shown that there is a transition from the reactive state of the electron beam-plasma instability to the kinetic instability of Langmuir waves. Quantitative tests, which include an evaluation of the dispersion relation for the evolving non-Maxwellian beam distribution, show that a quasi-linear theory describes the onset of this transition and applies again fully to the kinetic stage. This stage is practically identical to the late stage seen in simulations of plasma waves in the electron foreshock described by Dum (1990).

Dum, C. T.↗
DOE OSTI2024

Quantum Thermodynamics of Nonequilibrium Processes in Lattice Gauge Theories

A key objective in nuclear and high-energy physics is to describe nonequilibrium dynamics of matter, e.g., in the early Universe and in particle colliders, starting from the standard model of particle physics. Classical computing methods, via the framework of lattice gauge theory, have experienced limited success in this mission. Quantum simulation of lattice gauge theories holds promise for overcoming computational limitations. Because of local constraints (Gauss’s laws), lattice gauge theories have an intricate Hilbert-space structure. This structure complicates the definition of thermodynamic properties of systems coupled to reservoirs during equilibrium and nonequilibrium processes. We show how to define thermodynamic quantities such as work and heat using strong-coupling thermodynamics, a framework that has recently burgeoned within the field of quantum thermodynamics. Our definitions suit instantaneous quenches, simple nonequilibrium processes undertaken in quantum simulators. To illustrate our framework, we compute the work and heat exchanged during a quench in a Z 2 lattice gauge theory coupled to matter in 1+1 dimensions. Here, the thermodynamic quantities, as functions of the quench parameter, evidence a phase transition. For general thermal states, we derive a simple relation between a quantum many-body system’s entanglement Hamiltonian, measurable with quantum-information-processing tools, and the Hamiltonian of mean force, used to define strong-coupling thermodynamic quantities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Platinum liquid-vapor phase boundary mapped by fluid flyer experiments

We report a direct measurement of the temperature and density of a metal along its liquid-vapor coexistence (L-V) curve. By shocking platinum to a high-pressure liquid, we imparted sufficient heat for subsequent isentropic release to place it in a state on the boundary between the liquid and vapor phases. Released material in the liquid phase acted as a high velocity flyer pinned to the L-V curve. We measured velocity and radiant emission of the flyer as well as the interface motion and transiting shock states induced in a downstream window material by its impact. We used these measurements to calculate temperature and density of the L-V curve state which we compare to density functional theory predictions.

Equations of state↗
DOE OSTI2024

Quantum embedding study of strain- and electric-field-induced Stark effects on the NV - center in diamond

The NV - color center in diamond has been demonstrated as a powerful nanosensor for quantum metrology due to the sensitivity of its optical and spin properties to external electric, magnetic, and strain fields. In view of these applications, we use quantum embedding to derive a many-body description of strain- and electric-field-induced Stark effects on the NV - center. Here, we quantify how strain longitudinal to the axis of NV - shifts the excited states in energy, while strain with a component transverse to the NV - axis splits the degeneracies of the 3 E and 1 E states. The largest effects are for the optically relevant 3 E manifold, which splits into E x and E y with transverse strain. From these responses we extract strain susceptibilities for the E x/y states within the quasilinear regime. Additionally, we study the many-body dipole matrix elements of the NV - and find a permanent dipole 1.6 D at zero strain, which is somewhat smaller than that obtained from recent density functional theory calculations. We also determine the transition dipole between the E x and E y and how it evolves with strain.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Ab initio benchmarks of neutrinoless double- β decay in light nuclei with a chiral Hamiltonian

Here, we report ab initio benchmark calculations of nuclear matrix elements (NMEs) for neutrinoless double-β (0νββ) decays in light nuclei with mass numbers ranging from A = 6 to A = 22. We use the transition operator derived from light-Majorana neutrino exchange and evaluate the NME with three different methods: two variants of in-medium similarity renormalization group (IMSRG) and importance-truncated no-core shell model (IT-NCSM). The same two plus three nucleon interaction from chiral effective field theory is employed, and both isospin-conserving (ΔT = 0) and isospin-changing (ΔT = 2) transitions are studied. We compare our resulting ground-state energies and NMEs to those of recent ab initio no-core shell model and coupled-cluster calculations, also with the same inputs. We show that the NMEs of ΔT = 0 transitions are in good agreement among all calculations, at the level of 10%. For ΔT = 2, relative deviations are more significant in some nuclei. The comparison with the exact IT-NCSM result allows us to analyze these cases in detail, and indicates the next steps toward improving the IMSRG-based approaches. The present study clearly demonstrates the power of consistent cross checks that are made possible by ab initio methodology. This capability is crucial for providing meaningful many-body uncertainties in the NMEs for the 0νββ decays in heavier candidate nuclei, where quasiexact benchmarks are not available.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Nuclear-level effective theory of 𝜇 → 𝑒 conversion: Inelastic process

Mu2e and COMET will search for electrons produced via the neutrinoless conversion of stopped muons bound in 1s atomic orbits of 27 Al, improving existing limits on charged lepton flavor violation (CLFV) by roughly four orders of magnitude. Conventionally, 𝜇 → 𝑒 conversion experiments are optimized to detect electrons originating from transitions where the nucleus remains in the ground state, thereby maximizing the energy of the outgoing electron. Clearly, detection of a positive signal in forthcoming experiments would stimulate additional work—including subsequent conversion experiments using complementary nuclear targets—to further constrain the new physics responsible for CLFV. Here we argue that additional information can be extracted without the need for additional experiments, by considering inelastic conversion in 27 Al. Transitions to low-lying nuclear excited states can modify the near-endpoint spectrum of conversion electrons, with the ratio of the elastic and inelastic responses being sensitive to the underlying CLFV operator. We extend the nuclear effective theory of 𝜇 → 𝑒 conversion to the inelastic case, which adds five new response functions to the six that arise for the elastic process. We evaluate these nuclear response functions in 27 Al and calculate the resulting conversion-electron signal, taking into account the resolution anticipated in Mu2e/COMET. We find that 27 Al is an excellent target choice from the perspective of the new information that can be obtained from inelastic 𝜇 → 𝑒 conversion.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

LA100 Equity Strategies. Chapter 1: Justice as Recognition

The LA100 Equity Strategies project synthesizes community guidance with robust research, modeling, and analysis to identify strategy options that can increase equitable outcomes in Los Angeles' clean energy transition. Grounded in the analysis of past and ongoing energy inequities and engagement with underserved communities, the project presents community-guided and community-tailored strategies that aim to operationalize recognition and procedural justice. This chapter focuses on recognition justice, identifying and analyzing past and present social, cultural, and institutional barriers to affordable and clean energy for LA communities, as well as disparities in the distribution of energy system burdens and benefits. Acknowledging historical and structural factors behind current energy inequities is a first step in developing energy equity strategies for the Los Angeles Department of Water and Power (LADWP) to achieve distributional justice - the just and equitable distribution of energy benefits and burdens in LA's energy transition. Recognition, procedural, and distributional justice are the three tenets of energy justice around which the LA100 Equity Strategies project is organized. In the United States, theory and practice around justice have historically focused on unequal distribution of environmental benefits and burdens. The historical siting of hazardous infrastructure such as power plants and transportation corridors in communities of color and low-income communities has disproportionately concentrated negative environmental impacts in their neighborhoods. Those inequities are reproduced via programs, policies, and other efforts (e.g., zoning and regulations, rebates and incentives, lending, investment, and financing) that directly affect people's lives and livelihoods. In recent decades, energy justice scholars and activists broadened their analysis to examine how environmental inequities intersect with other forms of social difference in the distribution of energy benefits and burdens. This approach investigates how differences in class, race, gender, age, and abilities, among others, intersect to understand the social, cultural, and institutional processes that create and perpetuate energy inequities. The LA100 Equity Strategies project embraces this approach to developing a more just clean energy future for LA. Because recognizing and understanding past and existing inequities is vital to addressing them in ways that ensure an equitable energy transition for all Angelenos, this chapter focuses on identifying and analyzing the challenges and inequities of LA's past and existing energy system, including LADWP programs.

community↗
NASA NTRS1990

Localization effects in radiationally disordered high-temperature superconductors: Theoretical interpretation

Theoretical interpretation of recent experiments on radiationally disordered high-temperature superconductors is presented, based on the concepts of mutual interplay of Anderson localization and superconductivity. Microscopic derivation of Ginzburg-Landau coefficients for the quasi-two-dimensional system in the vicinity of localization transition is given in the framework of the self-consistent theory of localization. The 'minimal metallic conductivity' for the quasi-two-dimensional case is enhanced due to a small overlap of electronic states on the nearest neighbor conducting planes. This leads to a stronger influence of localization effects than in ordinary (three-dimensional) superconductors. From this point of view even the initial samples of high-temperature superconductors are already very close to Anderson transition. Anomalies of H(c2) are also analyzed, explaining the upward curvature of H(c2)(T) and apparent independence of dH(c2)/dT (T = T(sub c)) on the degree of disorder as due to localization effects. Researchers discuss the possible reasons of fast T(sub c) degradation due to the enhanced Coulomb effects caused by the disorder induced decrease of localization length. The appearance and growth of localized magnetic moments is also discussed. The disorder dependence of localization length calculated from the experimental data on conductivity correlates reasonably with the theoretical criterion for suppression of superconductivity in the system with localized electronic states.

Goshchitskii, B. N.↗
DOE OSTI2021

Machine learning methods for probabilistic locked-mode predictors in tokamak plasmas

A rotating tokamak plasma can interact resonantly with the external helical magnetic perturbations, also known as error fields. This can lead to locking and then to disruptions. We leverage machine learning (ML) methods to predict the locking events. We use a coupled third-order nonlinear ordinary differential equation model to represent the interaction of the magnetic perturbation and the plasma rotation with the error field. This model is sufficient to describe qualitatively the locking and unlocking bifurcations. Here, we explore using ML algorithms with the simulation data and experimental data, focusing on the methods that can be used with sparse datasets. These methods lead to the possibility of the avoidance of locking in real-time operations. We describe the operational space in terms of two control parameters: the magnitude of the error field and the rotation frequency associated with the momentum source that maintains the plasma rotation. The outcomes are quan- tified by order parameters that completely characterize the state, whether locked or unlocked. We use unsupervised ML methods to classify locked/unlocked states and note the usefulness of a certain normalization of the order parameters. Three supervised ML classifiers are used in suite to estimate the probability of locking in the region of control parameter space with hysteresis, i.e., the set of control parameters for which both locked and unlocked states can exist. The results show that a neural network gives the best estimate of the locking probability. An analogy of the present locking model with the van der Waals equation of state is also provided.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Suppressed Fluctuations as the Origin of the Static Magnetic Order in Strained Sr 2 RuO 4

Combining first-principles density-functional calculations and Moriya's self-consistent renormalization theory, we explain the recently reported counterintuitive appearance of an ordered magnetic state in uniaxially strained Sr 2 RuO 4 beyond the Lifshitz transition. We show that strain weakens the quantum spin fluctuations, which destroy the static order, more strongly than the tendency to magnetism. Furthermore, a different rate of decrease of the spin fluctuations vs magnetic stabilization energy promotes the onset of a static magnetic order beyond a critical strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Scattering neutrinos, spin models, and permutations

We consider a class of Heisenberg all-to-all coupled spin models inspired by neutrino interactions in a supernova with N degrees of freedom. These models are characterized by a coupling matrix that is relatively simple in the sense that there are only a few, relative to N , nontrivial eigenvalues, in distinction to the classic Heisenberg spin-glass models, leading to distinct behavior in both the high-temperature and low-temperature regimes. When the momenta of the neutrinos are uniform and random in directions, we can calculate the large- N partition function for the quantum Heisenberg model. In particular, the high-temperature partition function predicts a non-Gaussian density of states, providing interesting counterexamples showing the limits of general theorems on the density of states for quantum spin models. We can repeat the same argument for classical Heisenberg models, also known as rotor models, and we find the high-temperature expansion is completely controlled by the eigenvalues of the coupling matrix, and again predicts non-Gaussian behavior for the density of states as long as the number of eigenvalues does not scale linearly with N . Indeed, we derive the amusing fact that these partition functions are essentially the generating function for counting permutations in the high-temperature regime. Finally, for the case relevant to neutrinos in a supernova, we identify the low-temperature phase as a unique state with the direction of the momenta of the neutrino dictating its coherent state in flavor-space, a state we dub the “flavor-momentum-locked” state. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1978

Study of diatomic molecules. 2: Intensities

The theory of perturbations, giving the diatomic effective Hamiltonian, is used for calculating actual molecular wave functions and intensity factors involved in transitions between states arising from Hund's coupling cases a,b, intermediate a-b, and c tendency. The Herman and Wallis corrections are derived, without any knowledge of the analytical expressions of the wave functions, and generalized to transitions between electronic states with whatever symmetry and multiplicity. A general method for studying perturbed intensities is presented using primarily modern spectroscopic numerical approaches. The method is used in the study of the ScO optical emission spectrum.

Femenias, J. L.↗
DOE OSTI2021

Navigating Transition-Metal Chemical Space: Artificial Intelligence for First-Principles Design

Conspectus The variability of chemical bonding in open-shell transition-metal complexes not only motivates their study as functional materials and catalysts but also challenges conventional computational modeling tools. Here, tailoring ligand chemistry can alter preferred spin or oxidation states as well as electronic structure properties and reactivity, creating vast regions of chemical space to explore when designing new materials atom by atom. Although first-principles density functional theory (DFT) remains the workhorse of computational chemistry in mechanism deduction and property prediction, it is of limited use here. DFT is both far too computationally costly for widespread exploration of transition-metal chemical space and also prone to inaccuracies that limit its predictive performance for localized d electrons in transition-metal complexes. These challenges starkly contrast with the well-trodden regions of small-organic-molecule chemical space, where the analytical forms of molecular mechanics force fields and semiempirical theories have for decades accelerated the discovery of new molecules, accurate DFT functional performance has been demonstrated, and gold-standard methods from correlated wavefunction theory can predict experimental results to chemical accuracy. The combined promise of transition-metal chemical space exploration and lack of established tools has mandated a distinct approach. In this Account, we outline the path we charted in exploration of transition-metal chemical space starting from the first machine learning (ML) models (i.e., artificial neural network and kernel ridge regression) and representations for the prediction of open-shell transition-metal complex properties. The distinct importance of the immediate coordination environment of the metal center as well as the lack of low-level methods to accurately predict structural properties in this coordination environment first motivated and then benefited from these ML models and representations. Once developed, the recipe for prediction of geometric, spin state, and redox potential properties was straightforwardly extended to a diverse range of other properties, including in catalysis, computational “feasibility”, and the gas separation properties of periodic metal–organic frameworks. Interpretation of selected features most important for model prediction revealed new ways to encapsulate design rules and confirmed that models were robustly mapping essential structure–property relationships. Encountering the special challenge of ensuring that good model performance could generalize to new discovery targets motivated investigation of how to best carry out model uncertainty quantification. Distance-based approaches, whether in model latent space or in carefully engineered feature space, provided intuitive measures of the domain of applicability. With all of these pieces together, ML can be harnessed as an engine to tackle the large-scale exploration of transition-metal chemical space needed to satisfy multiple objectives using efficient global optimization methods. In practical terms, bringing these artificial intelligence tools to bear on the problems of transition-metal chemical space exploration has resulted in ML-model assessments of large, multimillion compound spaces in minutes and validated new design leads in weeks instead of decades.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1999

Swept-Wing Receptivity Studies Using Distributed Roughness

Transition to turbulence in swept-wing flows has resisted correlation with linear theory because of its sensitivity to freestream conditions and 3-D roughness and because one of the principal instability modes quickly 'becomes nonlinear. In the face of such a formidable problem, two rather long-term fundamental efforts have been underway at DLR Gottinberg and Arizona State University that address swept-wing transition. These efforts have been recently reviewed by Bippes (1997) and Reibert and Saric (1997). Thus, the present work is a continuation of a series of studies on swept-wing boundary layers which have led to a better understanding of the transition process. In particular, we have taken advantage of the sensitivity to 3-D roughness and the modal nature of the instability in order to propose a particular control strategy. Complementing the two aforementioned reviews, general reviews of the swept-wing transition problem are found in Arnal (1997) and Kachanov (1996). Other recent reviews include Reshotko (t997), Crouch (1997), and Herbert (1997a,b). The failure of linear theory is discussed in Reed et al. (1996). The historical work is found in Reed and Sar-ic (1989). The basic idea is that the combination of sweep and chordwise pressure gradient within the boundary layer creates a velocity component perpendicular to the inviscid streamline. This crossflow profile is inflectional and exhibits both traveling and stationary unstable waves called crossflow vortices that are (approximately) aligned along the inviscid streamlines. Under conditions of low freestream turbulence levels, the dominant crossflow wave is stationary (Reibert and Saric t997) while moderate to high turbulence levels initiate dominant traveling waves (Dehle and Bippes 1996; Bippes 1997). 'Me mechanism is relatively insensitive to sound and 2-D surface roughness (Radeztsky et al. 1993) but very sensitive to 3-D roughness near the attachment line. We concentrate our work on low-turbulence freestream flows and stationary crossflow waves. Although the v' and w' components of the disturbances are very small, by convecting streamwise momentum in the wall-normal direction, they produce 0(l) changes inu'.Thus the mean flow is highly distorted with localized inflection points. Transition is then triggered by a high-frequency secondary instability of the distorted mean profile.

Saric, William S.↗