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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

MP-ALOE: an r2SCAN dataset for universal machine learning interatomic potentials

We present MP-ALOE, a dataset of nearly 1 million DFT calculations using the accurate r2SCAN meta-generalized gradient approximation. Covering 89 elements, MP-ALOE was created using active learning and primarily consists of off-equilibrium structures. We benchmark a machine learning interatomic potential trained on MP-ALOE, and evaluate its performance on a series of benchmarks, including predicting the thermochemical properties of equilibrium structures; predicting forces of far-from-equilibrium structures; maintaining physical soundness under static extreme deformations; and molecular dynamic stability under extreme temperatures and pressures. MP-ALOE shows strong performance on all of these benchmarks and is made public for the broader community to utilize.

Kuner, Matthew C↗
DOE OSTI2023

Gray matter volume drives the brain age gap in schizophrenia: a SHAP study

Neuroimaging-based brain age is a biomarker that is generated by machine learning (ML) predictions. The brain age gap (BAG) is typically defined as the difference between the predicted brain age and chronological age. Studies have consistently reported a positive BAG in individuals with schizophrenia (SCZ). However, there is little understanding of which specific factors drive the ML-based brain age predictions, leading to limited biological interpretations of the BAG. We gathered data from three publicly available databases - COBRE, MCIC, and UCLA - and an additional dataset (TOPSY) of early-stage schizophrenia (82.5% untreated first-episode sample) and calculated brain age with pre-trained gradient-boosted trees. Then, we applied SHapley Additive Explanations (SHAP) to identify which brain features influence brain age predictions. We investigated the interaction between the SHAP score for each feature and group as a function of the BAG. These analyses identified total gray matter volume (group × SHAP interaction term β = 1.71 [0.53; 3.23]; p corr < 0.03) as the feature that influences the BAG observed in SCZ among the brain features that are most predictive of brain age. Other brain features also presented differences in SHAP values between SCZ and HC, but they were not significantly associated with the BAG. We compared the findings with a non-psychotic depression dataset (CAN-BIND), where the interaction was not significant. This study has important implications for the understanding of brain age prediction models and the BAG in SCZ and, potentially, in other psychiatric disorders.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

The adsorption of α-cyanoacrylic acid on anatase TiO{sub 2} (101) and (001) surfaces: A density functional theory study

The adsorption of α-cyanoacrylic acid (CAA) on anatase TiO{sub 2} (101) and (001) surfaces, including adsorption energies, structures, and electronic properties, have been studied by means of density functional theory calculations in connection with ultrasoft pseudopotential and generalized gradient approximation based upon slab models. The most stable structure of CAA on anatase TiO{sub 2} (101) surface is the dissociated bidentate configuration where the cyano N and carbonyl O bond with two adjacent surface Ti atoms along [010] direction and the dissociated H binds to the surface bridging O which connects the surface Ti bonded with carbonyl O. While for the adsorption of CAA on (001) surface, the most stable structure is the bidentate configuration through the dissociation of hydroxyl in carboxyl moiety. The O atoms of carboxyl bond with two neighbor surface Ti along [100] direction, and the H from dissociated hydroxyl interacts with surface bridging O, generating OH species. The adsorption energies are estimated to be 1.02 and 3.25 eV for (101) and (001) surfaces, respectively. The analysis of density of states not only suggests the bonds between CAA and TiO{sub 2} surfaces are formed but also indicates that CAA adsorptions on TiO{sub 2} (101) and (001) surfaces provide feasible mode for photo-induced electron injection through the interface between TiO{sub 2} and CAA. This is resulted from that, compared with the contribution of CAA orbitals in valence bands, the conduction bands which are mainly composed of Ti 3d orbitals have remarkable reduction of the component of CAA orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Generation of a magnetic island by edge turbulence in tokamak plasmas

We investigate, through extensive 3D magneto-hydro-dynamics numerical simulations, the nonlinear excitation of a large scale magnetic island and its dynamical properties due to the presence of small-scale turbulence. Turbulence is induced by a steep pressure gradient in the edge region [B. D. Scott, Plasma Phys. Controlled Fusion 49, S25 (2007)], close to the separatrix in tokamaks where there is an X-point magnetic configuration. We find that quasi-resonant localized interchange modes at the plasma edge can beat together and produce extended modes that transfer energy to the lowest order resonant surface in an inner stable zone and induce a seed magnetic island. The island width displays high frequency fluctuations that are associated with the fluctuating nature of the energy transfer process from the turbulence, while its mean size is controlled by the magnetic energy content of the turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Elastic properties of perovskite ATiO{sub 3} (A = Be, Mg, Ca, Sr, and Ba) and PbBO{sub 3} (B = Ti, Zr, and Hf): First principles calculations

The mechanical properties of perovskite oxides depend on two metal oxide lattices that are intercalated. This provides an opportunity for separate tuning of hardness, Poisson's ratio (transverse expansion in response to the compression), and shear strength. The elastic constants of series of perovskite oxides were studied by first principles approach. Both A-site and B-site cations were systematically varied in order to see their effects on the elastic parameters. To study the effects of A-site cations, we studied the elastic properties of perovskite ATiO{sub 3} for A being Be, Mg, Ca, Sr, or Ba, one at a time. Similarly, for B-site cations, we studied the elastic properties of PbBO{sub 3} for B being Ti, Zr, or Hf, one at a time. The density functional first principles calculations with local density approximation (LDA) and generalized gradient approximation (GGA) were employed. It is found that the maximum C{sub 11} elastic constant is achieved when the atomic size of the cations at A-site and B-site are comparable. We also found that C{sub 12} elastic constant is sensitive to B-site cations while C{sub 44} elastic constant is more sensitive to A-site cations. Details and explanations for such dependencies are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Investigation of the effect of resistivity on scrape off layer filaments using three-dimensional simulations

The propagation of filaments in the Scrape Off Layer (SOL) of tokamaks largely determines the plasma profiles in the region. In a conduction limited SOL, parallel temperature gradients are expected, such that the resistance to parallel currents is greater at the target than further upstream. Since the perpendicular motion of an isolated filament is largely determined by balance of currents that flow through it, this may be expected to affect filament transport. 3D simulations have thus been used to study the influence of enhanced parallel resistivity on the dynamics of filaments. Filaments with the smallest perpendicular length scales, which were inertially limited at low resistivity (meaning that polarization rather than parallel currents determines their radial velocities), were unaffected by resistivity. For larger filaments, faster velocities were produced at higher resistivities due to two mechanisms. First parallel currents were reduced and polarization currents were enhanced, meaning that the inertial regime extended to larger filaments, and second, a potential difference formed along the parallel direction so that higher potentials were produced in the region of the filament for the same amount of current to flow into the sheath. These results indicate that broader SOL profiles could be produced at higher resistivities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Thermo-mechanical simulations of CO{sub 2} laser–fused silica interactions

CO{sub 2} laser heating of silica glass is used in many scientific and industrial applications. Particularly, localized CO{sub 2} laser heating of silica glass has demonstrated its ability to mitigate surface damage on optics used for high power laser applications. To develop such applications, the control of temperature, heat affected area, and resulting mechanical stresses are critical. Therefore, it is necessary to understand the silica transformation, the material ejection, and the thermo-mechanical stresses induced by the laser heating and subsequent cooling. In this paper, we detail the development of comprehensive thermo-mechanical numerical simulations of these physical processes, based on finite-element method. The approach is developed for 2D or 3D cases to tackle the case of a moving beam at the surface of the sample, and we particularly discuss the choice of the different parameters based on bibliographic inputs. The thermal and mechanical numerical results have been compared to different dedicated experimental studies: infrared thermography measurements at the surface of the irradiated area, optical profilometry measurements of the laser-processed sites, and photo-elastic measurements. Very consistent results are obtained between numerical and experimental results for the description of the temperature gradients, the material ejection, and the residual stresses.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

DFT study of Al doped armchair SWCNTs

Electronic properties of endohedrally doped armchair single-walled carbon nanotubes (SWCNTs) with a chain of six Al atoms have been studied using ab-initio density functional theory. We investigate the binding energy/atom, ionization potential, electron Affinity and Homo-Lumo gap of doped armchair SWNTs from (4,4) to (6,6) with two ends open. BE/dopant atom and ionization potential is maximum for (6, 6) doped armchair carbon nanotube; suggest that it is more stable than (4, 4) and (5, 5) doped tubes. HOMO - LUMO gap of Al doped arm chair carbon nanotubes decreases linearly with the increase in diameter of the tube. This shows that confinement induce a strong effect on electronic properties of doped tubes. These combined systems can be used for future nano electronics. The ab–initio calculations were performed with SIESTA code using generalized gradient approximation (GGA).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Ab-initio study of oxygen defects in pure ThO{sub 2}

First principles calculations using projector augmented wave potentials and generalized gradient approximations predicts the structural relaxations due to neutral and positively charged oxygen defects (+1 and +2) in bulk thoria leads to symmetric distortion around the vacancy site. Electronic Density of states (DOS) analysis shows presence of defects states mainly contributed by Th d and f states near the conduction band minima for the double positively charged oxygen vacancy which is having lowest energy of formation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Geometric stabilization of the electrostatic ion-temperature-gradient driven instability. I. Nearly axisymmetric systems

The effects of a non-axisymmetric (3D) equilibrium magnetic field on the linear ion-temperature-gradient (ITG) driven mode are investigated. We consider the strongly driven, toroidal branch of the instability in a global (on the magnetic surface) setting. Previous studies have focused on particular features of non-axisymmetric systems, such as strong local shear or magnetic ripple, that introduce inhomogeneity in the coordinate along the magnetic field. In contrast, here we include non-axisymmetry explicitly via the dependence of the magnetic drift on the field line label α, i.e., across the magnetic field, but within the magnetic flux surface. We consider the limit where this variation occurs on a scale much larger than that of the ITG mode, and also the case where these scales are similar. Close to axisymmetry, we find that an averaging effect of the magnetic drift on the flux surface causes global (on the surface) stabilization, as compared to the most unstable local mode. In the absence of scale separation, we find destabilization is also possible, but only if a particular resonance occurs between the magnetic drift and the mode, and finite Larmor radius effects are neglected. We discuss the relative importance of surface global effects and known radially global effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

The National Spherical Torus Experiment-Upgrade poloidal high-k scattering system pitch angle design modifications

A 693 GHz, eight-channel, poloidal high-k (k refers to wavenumber) collective scattering system is under development for the National Spherical Torus Experiment-Upgrade device. It will replace the previous 280 GHz, five-channel, tangential scattering system to study high-k electron density fluctuations, thereby providing a measurement of the k θ -spectrum of both electron temperature gradient and ion temperature gradient modes. A tool is under development to calculate the wavenumber that exists in the presence of strong magnetic pitch angles. Here we use this tool to motivate a new receiver optical design for significantly improved performance, details of which are presented herein.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Theory and simulations of rotating convection

We study thermal convection in a rotating fluid in order to better understand the properties of convection zones in rotating stars and planets. We first derive a mixing-length theory for rapidly rotating convection, arriving at the results of Stevenson via simple physical arguments. The theory predicts the properties of convection as a function of the imposed heat flux and rotation rate, independent of microscopic diffusivities. In particular, it predicts the mean temperature gradient, the rms velocity and temperature fluctuations, and the size of the eddies that dominate heat transport. We test all of these predictions with high resolution three-dimensional hydrodynamical simulations of Boussinesq convection in a Cartesian box. The results agree remarkably well with the theory across more than two orders of magnitude in rotation rate. For example, the temperature gradient is predicted to scale as the rotation rate to the four-fifths power at fixed flux, and the simulations yield 0.75 ± 0.06. We conclude that the mixing-length theory is a solid foundation for understanding the properties of convection zones in rotating stars and planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THERMAL-GRAVITATIONAL WIND EQUATION FOR THE WIND-INDUCED GRAVITATIONAL SIGNATURE OF GIANT GASEOUS PLANETS: MATHEMATICAL DERIVATION, NUMERICAL METHOD, AND ILLUSTRATIVE SOLUTIONS

The standard thermal wind equation (TWE) relating the vertical shear of a flow to the horizontal density gradient in an atmosphere has been used to calculate the external gravitational signature produced by zonal winds in the interiors of giant gaseous planets. We show, however, that in this application the TWE needs to be generalized to account for an associated gravitational perturbation. We refer to the generalized equation as the thermal-gravitational wind equation (TGWE). The generalized equation represents a two-dimensional kernel integral equation with the Green’s function in its integrand and is hence much more difficult to solve than the standard TWE. We develop an extended spectral method for solving the TGWE in spherical geometry. We then apply the method to a generic gaseous Jupiter-like object with idealized zonal winds. We demonstrate that solutions of the TGWE are substantially different from those of the standard TWE. We conclude that the TGWE must be used to estimate the gravitational signature of zonal winds in giant gaseous planets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

On the Feynman-Hellmann theorem in quantum field theory and the calculation of matrix elements

In this paper, the Feynman-Hellmann theorem can be derived from the long Euclidean-time limit of correlation functions determined with functional derivatives of the partition function. Using this insight, we fully develop an improved method for computing matrix elements of external currents utilizing only two-point correlation functions. Our method applies to matrix elements of any external bilinear current, including nonzero momentum transfer, flavor-changing, and two or more current insertion matrix elements. The ability to identify and control all the systematic uncertainties in the analysis of the correlation functions stems from the unique time dependence of the ground-state matrix elements and the fact that all excited states and contact terms are Euclidean-time dependent. We demonstrate the utility of our method with a calculation of the nucleon axial charge using gradient-flowed domain-wall valence quarks on the $N_f=2+1+1$ MILC highly improved staggered quark ensemble with lattice spacing and pion mass of approximately 0.15 fm and 310 MeV respectively. We show full control over excited-state systematics with the new method and obtain a value of $g_A = 1.213(26)$ with a quark-mass-dependent renormalization coefficient.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Slow ferromagnetic fluctuations in the kagome metal Sc 3 ⁢ Mn 3 ⁢Al 7 ⁢ Si 5 revealed by 27 Al NMR

Static and dynamical magnetic and electronic properties of the kagome metal Sc 3 ⁢Mn 3 ⁢ Al 7⁢ Si 5 have been investigated by 27 Al nuclear magnetic resonance (NMR) measurements. Two distinct 27 Al -NMR signals with two different values of quadrupolar frequencies of 𝜈 Q = 1.55(2) and 1.07(2) MHz are observed, which are assigned to Al(1) and Al(2), respectively. From the detailed NMR spectrum measurements under three different magnetic field directions and the density functional theory calculations, the principal axes of the electric field gradient for each Al site have been determined. The temperature dependence of Knight shift (𝐾) shows a similar temperature dependence of the DC magnetic susceptibility 𝜒 except for the low-temperature region below ∼50 K where 𝐾 is almost constant while 𝜒 keeps increasing, which suggests that the increase in 𝜒 at low temperatures is not intrinsic. 27 Al spin-lattice relaxation rate divided by temperature (1/𝑇 1 ⁢𝑇) is found to be constant, confirming the metallic state of Sc 3 ⁢Mn 3 ⁢ Al 7⁢ Si 5 from a microscopic point of view. Based on a Korringa ratio analysis using the 𝑇 1 and 𝐾 data, ferromagnetic fluctuations are found to dominate in Sc 3 ⁢Mn 3 ⁢ Al 7⁢ Si 5 . In conclusion, these fluctuations are suggested to be very slow with frequencies on the order of kilohertz or lower.

Ding, Qing-Ping [Ames Laboratory (AMES), Ames, IA ↗
DOE OSTI2017

Mössbauer study of the modulated magnetic structure of FeVO{sub 4}

Mössbauer spectroscopy is used to study the FeVO{sub 4} multiferroic, which undergoes two magnetic phase transitions at T{sub N1} ≈ 22 K and T{sub N2} ≈ 15 K. The first transition (T{sub N1}) is related to transformation from a paramagnetic state into a magnetically ordered state of a spin density wave, and the second transition (T{sub N2}) is associated with a change in the type of the spatial magnetic structure of the vanadate. The electric field gradient tensor at {sup 57}Fe nuclei is calculated to perform a crystal-chemical identification of the partial Mössbauer spectra corresponding to various crystallographic positions of Fe{sup 3+} cations. The spectra measured in the range T{sub N2} < T < T{sub N1} are analyzed on the assumption about amplitude modulation of the magnetic moments of iron atoms μ{sub Fe}. The results of model intersection of the spectra recorded at T < T{sub N2} point to a high degree of anharmonicity of the helicoidal magnetic structure of the vanadate and to elliptic polarization of μ{sub Fe}. These features are characteristic of type-II multiferroics. The temperature dependences of the hyperfine interaction parameters of {sup 57}Fe nuclei that were obtained in this work are analyzed in terms of the Weiss molecular field model on the assumption of orbital contribution to the magnetic moments of iron cations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Hyperfine Interactions of {sup 57}Fe Nuclei in ScCo{sub 1–x}Fe{sub x}O{sub 3} (x = 0.05, 0.4) Substituted Cobaltites

The Mössbauer study of {sup 57}Fe nuclei in Sc{sub 1–y}Co{sub 1–x}Fe{sub x}O{sub 3–3/2y} (x = 0.05, 0.4; y = 0.1, 0.2) cobaltites has been reported. Mössbauer spectra, as well as calculations of the parameters of the electric field gradient tensor, have shown that Fe{sup 3+} cations not only occupy characteristic for them positions with octahedral oxygen coordination, but also partially substitute Sc{sup 3+} cations in ScO{sub n} polyhedra with a large coordination number (n = 8–12). The character of distribution of iron cations over two positions depends on the composition of studied cobaltites. In contrast to Co{sup 3+} cations, Fe{sup 3+} cations in both positions are stabilized in a highspin state (S = 5/2). The analysis of the magnetic hyperfine structure of {sup 57}Fe spectra measured at T < T{sub N} has shown that magnetically ordered iron-rich microclusters can be formed in the octahedral sublattice of the Sc{sub 0.9}Co{sub 0.6}Fe{sub 0.4}O{sub 2.85} and Sc{sub 0.8}Co{sub 0.6}Fe{sub 0.4}O{sub 2.7} cobaltites. The most fraction of iron in Sc{sub 0.9}Co{sub 0.95}{sup 57}Fe{sub 0.05}O{sub 2.85} remains in the paramagnetic state down to the lowest temperatures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗