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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 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Kinetic origins of the metastable zone width in the manganese oxide Pourbaix diagram

Pourbaix diagrams show solid–aqueous phase stability as a function of pH and redox potential and can be a valuable tool to guide the hydrothermal synthesis of transition metal oxides. However, the Pourbaix diagram is based on thermodynamics, and nucleation kinetics are not readily apparent in this framework. Here, we conduct a combined experimental and theoretical study to measure the onset of MnO 2 precipitation from an MnO 4 - (aq) solution at various pH conditions, which we then compare against Pourbaix diagram phase boundaries. Using a combination of in situ X-ray absorption spectroscopy and X-ray wide-angle scattering, we directly observe the transformation kinetics from the tetrahedral MnO 4 - (aq) ion to octahedrally coordinated Mn pre-nuclei, as well as its initiation into crystalline δ'-MnO 2 at various pH. The kinetics of octahedral-Mn precursor availability is observed to govern induction times of crystalline MnO 2 nucleation, which results in a metastable zone width in the Mn–H 2 O Pourbaix diagram. These results suggest that synthesis conditions often need to be prepared far beyond the phase boundaries in a Pourbaix diagram to initiate crystallization within a reasonable timescale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Quantum cluster algorithm for data classification

Abstract We present a quantum algorithm for data classification based on the nearest-neighbor learning algorithm. The classification algorithm is divided into two steps: Firstly, data in the same class is divided into smaller groups with sublabels assisting building boundaries between data with different labels. Secondly we construct a quantum circuit for classification that contains multi control gates. The algorithm is easy to implement and efficient in predicting the labels of test data. To illustrate the power and efficiency of this approach, we construct the phase transition diagram for the metal-insulator transition of VO 2 , using limited trained experimental data, where VO 2 is a typical strongly correlated electron materials, and the metallic-insulating phase transition has drawn much attention in condensed matter physics. Moreover, we demonstrate our algorithm on the classification of randomly generated data and the classification of entanglement for various Werner states, where the training sets can not be divided by a single curve, instead, more than one curves are required to separate them apart perfectly. Our preliminary result shows considerable potential for various classification problems, particularly for constructing different phases in materials.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Passive spiral galaxies deeply captured by Subaru Hyper Suprime-Cam

Abstract This paper presents a thousand passive spiral galaxy samples at z = 0.01–0.3 based on a combined analysis of the Third Public Data Release of the Hyper Suprime-Cam Subaru Strategic Program (HSC-SSP PDR3) and the GALEX–SDSS–WISE Legacy Catalog (GSWLC-2). Among 54871 gri galaxy cutouts taken from the HSC-SSP PDR3 over 1072 deg2, we conducted a search with deep-learning morphological classification for candidates of passive spirals below the star-forming main sequence derived by ultraviolet to mid-infrared spectral energy distribution fitting in the GSWLC-2. We then classified the candidates into 1100 passive spirals and 1141 secondary samples based on visual inspections. Most of the latter cases are considered to be passive ringed S0 or pseudo-ringed galaxies. The remaining secondary samples have ambiguous morphologies, including two peculiar objects with diamond-shaped stellar wings. The selected passive spirals have a similar distribution to the general quiescent galaxies on the EWHδ–Dn4000 diagram and concentration indices. Moreover, we detected an enhanced passive fraction of spiral galaxies in X-ray clusters. Passive spirals in galaxy clusters are preferentially located in the midterm or late infall phase on the phase–space diagram, supporting the ram pressure scenario, which has been widely advocated in previous studies. The source catalog and gri-composite images are available on the HSC-SSP PDR3 website 〈https://hsc.mtk.nao.ac.jp/ssp/data-release/〉. Future updates, including integration with a citizen science project dedicated to the HSC data, will achieve more effective and comprehensive classifications.

Shimakawa, Rhythm (ORCID:0000000344422750)↗
NASA NTRS1974

Alkali oxide-tantalum oxide and alkali oxide-niobium oxide ionic conductors

A search was made for new cationic conducting phases in alkali-tantalate and niobate systems. The phase equilibrium diagrams were constructed for the six binary systems Nb2O5-LiNbO3, Nb2O5-NaNbO3, Nb2O5-KNbO3, Ta2O5-NaTaO3, Ta2O5-LiTaO3, and Ta2O5-KTaO3. Various other binary and ternary systems were also examined. Pellets of nineteen phases were evaluated (by the sponsoring agency) by dielectric loss measurements. Attempts were made to grow large crystals of eight different phases. The system Ta2O5-KTaO3 contains at least three phases which showed peaks in dielectric loss vs. temperature. All three contain structures related to the tungsten bronzes with alkali ions in non-stoichiometric crystallographic positions.

Roth, R. S.↗
NASA NTRS1974

MIDAS, prototype Multivariate Interactive Digital Analysis System, phase 1. Volume 3: Wiring diagrams

The Midas System is a third-generation, fast, multispectral recognition system able to keep pace with the large quantity and high rates of data acquisition from present and projected sensors. A principal objective of the MIDAS Program is to provide a system well interfaced with the human operator and thus to obtain large overall reductions in turn-around time and significant gains in throughput. The hardware and software generated in Phase I of the overall program are described. The system contains a mini-computer to control the various high-speed processing elements in the data path and a classifier which implements an all-digital prototype multivariate-Gaussian maximum likelihood decision algorithm operating at 2 x 100,000 pixels/sec. Sufficient hardware was developed to perform signature extraction from computer-compatible tapes, compute classifier coefficients, control the classifier operation, and diagnose operation. The MIDAS construction and wiring diagrams are given.

Kriegler, F. J.↗
DOE OSTI2024

Unveiling the Electrocatalytic Hydrogen Evolution Reaction Pathway on RuP 2 through Ab Initio Grand Canonical Monte Carlo

In this study, the high catalytic reactivity of ruthenium phosphide (RuP 2 ) has been identified by first-principles density functional theory (DFT) calculations for the electrocatalytic hydrogen evolution reaction (HER). Complex surface reconstructions are considered by applying the ab initio grand canonical Monte Carlo (ai-GCMC) algorithm, efficiently providing a sufficient phase-space exploration of possible surfaces. Combined with surface-phase Pourbaix diagrams, we are able to identify the actual surfaces that obtained under specific experimental environments, thus leading to a more accurate understanding of the nature of the active sites and the binding strength of adsorbates. Specifically, through hundreds of surface reconstructions and hydrogenation states generated with ai-GCMC, we identify the most favorable surface phases of RuP 2 under aqueous acidic conditions. We discover that the HER activity is determined by multiple surfaces with different stoichiometries within a narrow electrode potential window. Low HER overpotential (η) has been found for each of the identified surfaces, as low as 0.04 V. High H-coverage reconstructed surfaces have been discovered under acidic conditions, and the surface Ru sites introduced by additional Ru adatoms or exposed by P-vacancies serve as the active sites for HER based on their nearly reversible H binding. Furthermore, this work provides atomistic insights into the origin of high HER activity on RuP 2 by exploring the dynamic surface phases of electrocatalysts and features a generalizable method to explore the reconstructed/hydrogenated surface space as a function of experimental conditions.

25 ENERGY STORAGE↗
DOE OSTI2023

Crucial role of thermal fluctuations and vertex corrections for the magnetic pseudogap

It is generally believed that in a two-dimensional metal, whose ground state is antiferromagnetically ordered with Q = (π,π), thermal (static) magnetic fluctuations give rise to precursor behavior above TN in which the spectral function of a hot fermion (the one for which k and k + Q are Fermi surface points) contains two peaks, separated by roughly the same energy as in the antiferromagnetically ordered state. The two peaks persist in some range of T > T N and eventually merge into a single peak at zero frequency. This behavior is obtained theoretically by departing from free fermions in a paramagnet and evaluating the dressed fermionic Green's function by summing up infinite series of diagrams with contributions from thermal magnetic fluctuations. We show, following that keeping vertex renormalization diagrams in these series is crucial as other terms only broaden the spectral function of a hot fermion but do not shift its maximum away from zero frequency. As the consequence, the magnetic pseudogap should be treated as an input for theories that neglect vertex corrections, such as, e.g., Eliashberg theory for magnetically mediated superconductivity. We also analyze the potential pseudogap behavior at T = 0. Here, we argue that it may exist, but only at a finite correlation length, and not as a precursor to antiferromagnetism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Recent grain-scale simulations of HMX and TATB have shown that predictions for hot spot formation in high explosives are particularly sensitive to accurate determinations of the pressure-dependent melt curve and the shear viscosity of the liquid phase. These physics terms are poorly constrained beyond ambient pressure for the explosive RDX. Here we adopt an all-atom modeling approach using molecular dynamics (MD) simulations to predict the melt curve of RDX near to detonation conditions (30 GPa) and determine the shear viscosity of the liquid as a function of temperature and pressure above the melt curve. Phase-coexistence simulations were used to determine the melt curve, which is predicted to vary by almost 1100 K as the pressure increases from 0 GPa to 30 GPa. Equilibrium MD simulations and the Green-Kubo formalism were used to obtain the pressure-temperature-dependent shear viscosity. The shear viscosity of RDX is predicted to be of similar magnitude to the viscosity of TATB at low GPa-range pressures, and to be roughly an order of magnitude lower than the viscosity of HMX. The temperature dependence of the shear viscosity is Arrhenius at a given pressure, and the exponential pre-factor and activation term exhibit a strong, yet complicated, pressure dependence. An empirical pressure-temperature dependent function for RDX shear viscosity is developed that simultaneously captures a wide range of MD predictions while taking an analytic form that extrapolates smoothly beyond the fitted regime. The relative strength of the pressure and temperature dependencies of these two physics terms is found to be of similar magnitude for RDX, HMX, and TATB, which motivates incorporating these results in future RDX grain-scale modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Searching for gauge theories with the conformal bootstrap

Infrared fixed points of gauge theories provide intriguing targets for the modern conformal bootstrap program. In this work we provide some preliminary evidence that a family of gauged fermionic CFTs saturate bootstrap bounds and can potentially be solved with the conformal bootstrap. We start by considering the bootstrap for SO( N ) vector 4-point functions in general dimension D . In the large N limit, upper bounds on the scaling dimensions of the lowest SO( N ) singlet and traceless symmetric scalars interpolate between two solutions at Δ = D/ 2 – 1 and Δ = D – 1 via generalized free field theory. In 3D the critical O ( N ) vector models are known to saturate the bootstrap bounds and correspond to the kinks approaching Δ = 1 / 2 at large N . We show that the bootstrap bounds also admit another infinite family of kinks \( {\mathcal{T}}_D \) , which at large N approach solutions containing free fermion bilinears at Δ = D – 1 from below. The kinks \( {\mathcal{T}}_D \) appear in general dimensions with a D -dependent critical N * below which the kink disappears. We also study relations between the bounds obtained from the bootstrap with SO( N ) vectors, SU( N ) fundamentals, and SU( N ) × SU( N ) bi-fundamentals. We provide a proof for the coincidence between bootstrap bounds with different global symmetries. We show evidence that the proper symmetries of the underlying theories of \( {\mathcal{T}}_D \) are subgroups of SO( N ), and we speculate that the kinks \( {\mathcal{T}}_D \) relate to the fixed points of gauge theories coupled to fermions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

N-particle irreducible actions for stochastic fluids

We construct one- and two-particle irreducible (1PI and 2PI) effective actions for the stochastic fluid dynamics of a conserved density undergoing diffusive motion. We compute the 1PI action in one-loop order and the 2PI action in two-loop approximation. We derive a set of Schwinger-Dyson equations and regularize the resulting equations using Pauli-Villars fields. We numerically solve the Schwinger-Dyson equations for a non-critical fluid. We find that higher-loop effects summed by the Schwinger-Dyson renormalize the non-linear coupling. We also find indications of a diffuson-cascade, the appearance of n-loop correction with smaller and smaller exponential suppression.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Assessment of Physicochemical Properties of Electrical Arc Furnace Slag and Their Effects on Foamability

The composition of slags of an electric arc furnace (EAF) in a commercial melt shop was systematically analyzed with a focus on slag foaming. Basic behavior of FeO in an EAF slag was confirmed using fundamental thermodynamics. Monoxide ([Mg,Fe,Mn]O = M’O) and spinel ([Mg,Fe]Al{sub 2}O{sub 4}) phases in EAF slag were confirmed by X-ray diffraction analysis, and these results were interpreted in the context of equilibrium cooling calculation using FactSage™ software. Furthermore, the distribution of MgO with respect to the M’O-saturation limit at different basicity ratios (=CaO/SiO{sub 2}=C/S) and temperatures was evaluated. In particular, the relationship between MgO and FeO for C/S ratios ranging from 1.3 to 1.6 was considered with reference to phase equilibria. Foam height was affected by slag viscosity (η) and gas generation according to changes in C/S ratio and FeO content. Foaming index (Σ) decreased with the increasing C/S ratio and FeO content. The measured foam heights were relatively higher than the calculated values, and the result indicates that the effect of M’O on slag foaming in commercial process is remarkable. Therefore, slag chemistry should be optimized based on thermodynamic considerations and thermophysical properties to achieve good foaming characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Experimental Liquidus Study of the Ternary CaO-ZnO-SiO{sub 2} System

Phase equilibria of the ternary CaO-ZnO-SiO{sub 2} system have been investigated at 1170 °C to 1691 °C for oxide liquid in equilibrium with air and solid oxide phases: tridymite or cristobalite SiO{sub 2} (up to two immiscible liquids), pseudowollastonite (CS) CaSiO{sub 3}, rankinite (C{sub 3}S{sub 2}) Ca{sub 3}Si{sub 2}O{sub 7}, dicalcium silicate (C{sub 2}S) (Ca, Zn){sub 2}SiO{sub 4}, tricalcium silicate (C{sub 3}S) (Ca, Zn){sub 3}SiO{sub 5}, lime (Ca, Zn)O, zincite (Zn, Ca)O, willemite Zn{sub 2}SiO{sub 4} and hardystonite (melilite) Ca{sub 2}ZnSi{sub 2}O{sub 7}, covering the ranges of concentrations not studied before. High-temperature equilibration on primary phase (silica) or inert metal (platinum) substrates followed by quenching and direct measurement of the Ca, Zn and Si concentrations in the phases with the electron probe X-ray microanalysis (EPMA) has been used to accurately characterize the system. Liquidus phase equilibrium data of the present authors for the CaO-ZnO-SiO{sub 2} system are essential to obtain a self-consistent set of parameters of thermodynamic models for all phases.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Thermodynamic Modeling of the Al-Ce-Cu-Mg-Si System and Its Application to Aluminum-Cerium Alloy Design

Recently discovered AlCe alloys have shown promise in a number of applications, but the propensity of Ce to react with Al and other alloying elements can complicate the phase equilibria and design approach. To solve this, the CALPHAD method is used to explore an alloy within the quinary Al-Ce-Cu-Mg-Si system by developing a thermodynamic database with self-consistent parameters. The database includes a description of all 10 binary systems and 8 ternary systems consisting of: (i) 6 Al-containing ternaries (Al-Ce-Cu, Al-Ce-Mg, Al-Ce-Si, Al-Cu-Mg, Al-Cu-Si and Al-Mg-Si); and (ii) 2 additional ternaries that include Mg and Si (i.e., Ce-Mg-Si and Cu-Mg-Si). The thermodynamic description for the Al-Ce-Mg and Al-Mg-Si systems were reassessed to ensure consistency with the binary systems and the Ce-Mg-Si system is presented for the first time and compared to theoretical data from DFT (Density Functional Theory). In addition to the ternary interactions, the quaternary compound Al3Cu2Mg9Si7 and solid solution extending from the ternary Al2CuMg phase (Al,Si)2CuMg are incorporated. The CALPHAD method is employed and leveraged through the use of a Materials Design Simulator (MDS) to accelerate the design of novel aluminum-cerium-based alloys. The combination of a CALPHAD-based framework with experimental efforts and industrial insight permits the development of three new Al-Ce alloys: Al-3.5Ce-0.4Mg-7Si (Ce-modified A356), Al-5Ce-1Cu-0.5Mg-10Si and Al-19Ce-0.9Mg-1.1Si.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The Ce-Fe-Ti System: Phase Equilibria in the Fe-rich Corner at 1000 °C

The rare earth–iron–transition metal systems are of increasing interest in the search for novel permanent magnet phases. This work reports on the solidification behavior, phase equilibria and stability range of solid phases in the ternary Ce-Fe-Ti system, focusing on the iron-rich region (> 65 at.% Fe) of the isothermal section at 1000 °C. Further, two ternary phases Ce 1.03 Fe 12-x Ti x (x = 0.87–1.02) with ThMn 12 structure type and Ce 3.06 Fe 27.6 Ti 1.4 with Nd 3 Fe 29 structure type were observed. Magnetic measurements of Ce 1.03 Fe 12-x Ti x and Ce 3.06 Fe 27.6 Ti 1.4 revealed ferromagnetic ordering with Curie temperatures of 550 K and 327 K, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Properties of the QCD matter: review of selected results from the relativistic heavy ion collider beam energy scan (RHIC BES) program

In the paper, we discuss the development of the multigap resistive plate chamber time-of-flight (TOF) technology and the production of the solenoidal tracker at RHIC (STAR) TOF detector in China at the beginning of the twenty-first century. Subsequently, recent experimental results from the first beam energy scan program (BES-I) at the Relativistic Heavy Ion Collider (RHIC) pertaining to measurements of collectivity, chirality, criticality, global polarization, strangeness, heavy flavor, dilepton and light nuclei productions are reviewed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Site-specific surface reactivity on SnO 2 : Evaluating selective atomic layer deposition processes

Area selective atomic layer deposition (AS-ALD) is a bottom-up synthesis approach with potential for deposition with molecular level precision. Here, the site-specific hydration of metal oxide substrates, combined with surface H 2 O-selective ALD processes, provides a potentially powerful path to targeted synthesis. Density functional theory (DFT) calculations are used to predict the thermodynamics of ALD precursor reactivity and hydration for (001), (101), (110), and (100) rutile SnO 2 facets as a function of temperature. Trimethylaluminum (TMA) and dimethyl aluminum isopropoxide (DMAI) dimers are predicted to react with both dehydrated and hydrated SnO 2 (001), (101), and (110) facets at ALD-relevant temperatures, while the SnO 2 (100) facet is predicted to be uniquely unreactive with TMA and DMAI monomers as well as dehydrate near 177 °C making this facet more amenable to targeted ALD. In situ ellipsometric studies of Al 2 O 3 ALD on polycrystalline SnO 2 at 150 °C are consistent with the computational predictions of rapid and unselective nucleation, in stark contrast to inhibited and selective ALD on isostructural rutile TiO 2 .

Atomic Layer Deposition↗