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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Nanosized low-temperature phases of titanium(IV) oxide with anatase and η-phase structures: composition, structure, and photocatalytic properties

Nanosized low-temperature modifications of titanium(IV) oxide with the anatase and η-phase (TiO{sub 2–x}•mH{sub 2}O) structures were prepared by the sulfate method (pH <3) and for the first time characterized by a complex of methods (X-ray diffractometry, scanning electron microscopy, IR spectroscopy, Raman spectroscopy, differential scanning calorimetry, low-temperature sorption capacity of samples to nitrogen, and differentiating dissolution). The physicochemical properties of the modifications were compared. Differences in compositions of the surface and volumes of the samples, compositions and structures of the phases (structure of η-phase is superstructure to anatase), and microstructure elements (sizes of crystallites, nanoparticles, and specific surface area; volume of nano- and ultrananopores) were revealed. The region of η-phase stability was found in the coordinates of temperature (T = 50–95 °C) and hydrolysis duration (τ = 10–80 min) and temperature (T≤200 °C) and annealing duration (τ <6 h). The distinctions in the thermal behavior of the nanosized anatase and η-phase were studied. The photocatalytic activity (PCA) is determined by the physicochemical characteristics of the samples and phases and also by the composition and structure of the decomposed substrate. In the case of difenoxazole, the PCA is affected by the compositions of the samples, phases, and surface (the presence of OH groups) and specific surface area, whereas the composition of the samples and specific surface area affect the PCA in the case of thiamethoxam.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Effects of calcium in ash on the corrosion performance of Ni-based alloys in simulated oxy-fuel environment

Increasing the efficiency of coal power plants requires raising the operating temperature above 650°C. However, coal ash can severely attack alloy materials at high temperature. For example, the corrosion rates of commercial Fe- and Ni-based alloys are generally greater than 2 mm/year at 750°C in the gas environment of oxy-fuel combustion. Thus, a critical study is needed to determine the effect of the constituents in the ash on corrosion and find an approach to reduce the corrosion rates in an ash-laden environment at high temperature. The role of CaO in the ash (typical of U.S. Western coal ash) has been investigated in laboratory exposure environments with various structural alloys. Detailed results are presented on weight change, scale thickness, internal penetration, microstructural characteristics of corrosion products, and the cracking of scales for the alloys after exposure at 750°C. The thermal stability of K3Al(SO4)3 under the environment of oxy-fuel combustion was determined by thermogravimetric analysis and differential thermal analysis. The reaction of this low melting temperature salt with the CaO-containing ash is discussed. In addition, we performed synchrotron nanobeam X-ray analysis to study the phase and chemical composition of the oxide layers on the alloy surface. Results from these studies are used to address the role of CaO in ash in the long-term corrosion performance of alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Effects of Chlorine in Ash on the Corrosion Performance of Ni-Based Alloys in a Simulated Oxy-Fuel Environment

Coal ash can severely attack alloy materials at high temperature. To understand coal ash corrosion, a critical study is needed to determine the effect of the elements in ash on corrosion and find an approach to reduce the corrosion rates in an ash environment at high temperature. Chlorine is a harmful element in coal. The role of chlorine in ash corrosion is investigated in simulated oxy-fuel environments. Long time tests up to 3000 hours were performed on various structural alloys at 750°C. Detailed results are presented on weight change, scale thickness, internal penetration, microstructural characteristics of corrosion products, and the cracking of scales for the alloys after exposure at 750°C for 3000h. In addition, we performed synchrotron nanobeam Furthermore X-ray analysis to study the phase and chemical composition of the oxide layers on the alloy surface. Results from these studies are used to address the role of chlorine in ash in the long-term corrosion performance of alloys. Nanobeam X-ray and SEM analyses indicate that chlorine can modify the diffusion mechanism near alloy surface, and increase corrosion rate.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Probing magnon–magnon coupling in exchange coupled Y 3 Fe 5 O 12 /Permalloy bilayers with magneto-optical effects

We demonstrate the magnetically-induced transparency (MIT) effect in Y 3 Fe 5 O 12 (YIG)/Permalloy (Py) coupled bilayers. The measurement is achieved via a heterodyne detection of the coupled magnetization dynamics using a single wavelength that probes the magneto-optical Kerr and Faraday effects of Py and YIG, respectively. Clear features of the MIT effect are evident from the deeply modulated ferromagnetic resonance of Py due to the perpendicular-standing-spin-wave of YIG. We develop a phenomenological model that nicely reproduces the experimental results including the induced amplitude and phase evolution caused by the magnon–magnon coupling. Our work offers a new route towards studying phase-resolved spin dynamics and hybrid magnonic systems

36 MATERIALS SCIENCE↗
DOE OSTI2021

Inducing thermodynamically blocked atomic ordering via strongly driven nonequilibrium kinetics

Ultrafast light-matter interactions enable inducing exotic material phases by promoting access to kinetic processes blocked in equilibrium. Despite potential opportunities, actively using nonequilibrium kinetics for material discovery is limited by the poor understanding on intermediate states of driven systems. Here, using single-pulse time-resolved imaging with x-ray free-electron lasers, we found intermediate states of photoexcited bismuth nanoparticles that showed kinetically reversed surface ordering during ultrafast melting. This entropy-lowering reaction was further investigated by molecular dynamics simulations to reveal that observed kinetics were thermodynamically buried in equilibrium, which emphasized the critical role of electron-mediated ultrafast free-energy modification in inducing exotic material phases. This study demonstrated that ultrafast photoexcitations of electrons provide an efficient strategy to induce hidden material phases by overcoming thermodynamic barriers via nonequilibrium reaction pathways.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Heavy Ion Collisions: Baryon Density Frontier

Actual problems on studying the phase QCD diagram in current and planned experiments are discussed. The need for a systematic study of states of the hadronic matter in regions of high baryon density is emphasized. The opportunities opened by experiments at the NICA complex are considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

First-Principles Discovery of Novel LiInP 2 S 6 Polymorphs with Promising Optoelectronic Responses

Recent advances in two-dimensional (2D) van der Waals (vdW) metal thiophosphates have attracted considerable attention due to their promising ionic conductivity, optical characteristics, and tunable physical properties. Within this material family, LiInP 2 S 6 has emerged as an intriguing candidate, not only because of its sensitivity to air and moisture but also due to its suitable band gap within the UV−vis range, enabling potential optoelectronic and photocatalytic applications. In this study, through comprehensive first-principles investigations, we unveil two previously unreported polymorphs of LiInP 2 S 6 in the monoclinic C2/c and trigonal P3̅1c (in-gap) space groups, in addition to examining the experimentally synthesized P3̅1c (in-layer) phase. Our studies identify the C2/c structure as the ground state, lying 9 meV per unit cell lower in energy than the experimentally realized trigonal P3̅1c (in-layer) phase. Further, we systematically examine the elastic, mechanical, thermodynamical, dynamical, electronic, and optical properties of all three polymorphs, confirming their mechanical, thermal, and dynamical stability. Notably, the P3̅1c (in-gap) phase exhibits enhanced stiffness, while the calculated indirect band gaps and strong photon absorption in the UV−vis range (∼3 eV) highlight the potential of the studied LiInP 2 S 6 phases for iontronic devices and optoelectronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Suppressing η-phase development in steel-cemented tungsten carbide: A spark plasma sintering study

We describe the phase stability of a cemented tungsten carbide prepared using a high-vanadium tool steel as the cementing/binder phase and confirm suppression of (Fe, W) 6 C η-phase formation, attributed to the preferential formation of a V 0.78 W 0.22 C 1-x phase that exists as islands within the Fe-rich binder matrix. The samples were prepared using spark plasma sintering (SPS), starting from commercially available WC and A11-LVC tool steel powders. The starting powders were ball milled adding 10, 15, and 20 vol.% steel. An A11-LVC tool steel was chosen as a low-cost hard steel (49 HRC) that does not contain Ni or Co but has a high vanadium (~9 wt.%) and carbon (~1.75 wt.%) content. Our results show that sintering by SPS can produce high-density (>98%) WC-steel specimens in which the matrix wets the WC grain surfaces and formation of the brittle η-phase is avoided. The η phase is often regarded as embrittling and undesirable, and its presence can result in degradation of mechanical properties. Microhardness values for the WC-10 and WC-15 vol.% steel samples were 12.3 ± 1.2 and 13.0 ± 0.9 GPa, respectively, whereas the fracture toughness values were 8.83 ± 0.48 and 8.81 ± 0.61 MPa·m 1/2 , respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Phase stability and transformation in a light-weight high-entropy alloy

Light-weight high-entropy alloys (HEAs) with a vast alloy-design space have offered new avenues to explore novel low-cost, high strength-to-weight ratio structural materials. Studying their phase stability and possible transformations is critical for designing microstructures for optimal material properties. However, the complex local atomic environment of HEAs poses challenges to the fundamental understanding of phase stability and transformation behaviors. The present paper investigates the phase stability and transformation behaviors of a newly-designed light-weight Al 1.5 CrFeMnTi HEA by integrated experimental and theoretical approaches. The coherent precipitation of the L2 1 phase within the body-centered-cubic (BCC) matrix at intermediate temperatures was observed, and the size, shape, coherency, and spatial distribution of the L2 1 phase were subsequently altered through selected annealing treatments. Moreover, the CALculation of PHAse Diagrams (CALPHAD) and first-principle calculations successfully optimize the compositions of light-weight HEAs with a coherent BCC/L2 1 two-phase structure. Finally, shed light by the present study, novel light-weight HEAs, featuring the lower density (below 6 g/cm 3 ) and cost, can be designed for high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Domain growth and ordering kinetics in dense quark matter

The kinetics of chiral transitions in quark matter is studied in a two-flavor Nambu-Jona-Lasinio model. We focus on the phase-ordering dynamics subsequent to a temperature quench from the massless quark phase to the massive quark phase. We study the dynamics by considering a phenomenological model (Ginzburg-Landau free-energy functional). The morphology of the ordering system is characterized by the scaling of the order-parameter correlation function.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Phase formation and texture of thin nickel germanides on Ge(001) and Ge(111)

We studied the solid-phase reaction between a thin Ni film and a single crystal Ge(001) or Ge(111) substrate during a ramp anneal. The phase formation sequence was determined using in situ X-ray diffraction and in situ Rutherford backscattering spectrometry (RBS), while the nature and the texture of the phases were studied using X-ray pole figures and transmission electron microscopy. The phase sequence is characterized by the formation of a single transient phase before NiGe forms as the final and stable phase. X-ray pole figures were used to unambiguously identify the transient phase as the ϵ-phase, a non-stoichiometric Ni-rich germanide with a hexagonal crystal structure that can exist for Ge concentrations between 34% and 48% and which forms with a different epitaxial texture on both substrate orientations. The complementary information gained from both RBS and X-ray pole figure measurements revealed a simultaneous growth of both the ϵ-phase and NiGe over a small temperature window on both substrate orientations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

A Combined Gas-Phase Photoelectron Spectroscopic and Theoretical Study of Zeise's Anion and Its Bromine and Iodine Analogues

We report the first photoelectron spectroscopic study of Zeise’s anion, [PtCl3(C2H4)], and its Br- and I- analogs in the gas phase. Well-resolved and rich spectral features are obtained for each species, yielding detailed electronic structure information, which is assigned with the aid of highlevel electronic structure calculations at the Coupled Cluster (CC) level of theory. The electron binding energies of [PtX3(C2H4)] are found to decrease with the size of halogen (4.57, 4.51, and 4.18 eV for X = Cl, Br, and I, respectively). The calculations indicate a synergistic η2 interaction [with interaction strengths of 1.54 (Cl), 1.37 (Br) and 1.10 eV (I)] between the perpendicular C2H4 fragment and the nearly horizontal planar PtX3- anions, resulting in activating the ethylene molecule. The detailed insights of the chemical bonding and underlying electronic structure can be used to benchmark interactions between olefins and transition metal complexes, which are crucial to a wide range of catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Vacancies in ordered and disordered titanium monoxide: Mechanism of B1 structure stabilization

The electronic structure and stability of three phases of titanium monoxide TiO{sub y} with B1 type of the basic structure have been studied. Cubic phase without structural vacancies, TiO, and two phases with structural vacancies, monoclinic Ti{sub 5}O{sub 5} and cubic disordered TiO{sub 1.0}, was treated by means of first-principles calculations within the density functional theory with pseudo-potential approach based on the plane wave's basis. The ordered monoclinic phase Ti{sub 5}O{sub 5} was found to be the most stable and the cubic TiO without vacancies the less stable one. The role of structural vacancies in the titanium sublattice is to decrease the Fermi energy, the role of vacancies in the oxygen sublattice is to contribute to the appearance of Ti–Ti bonding interactions through these vacancies and to reinforce the Ti–Ti interactions close to them. Listed effects are significantly pronounced if the vacancies in the titanium and oxygen sublattices are associated in the so called “vacancy channels” which determine the formation of vacancy ordered structure of monoclinic Ti{sub 5}O{sub 5}-type. - Graphical abstract: Changes in total DOS of titanium monoxide when going from vacancy-free TiO to TiO with disordered structural vacancies and to TiO with ordered structural vacancies. Highlights: • Ordered monoclinic Ti{sub 5}O{sub 5} is the most stable phase of titanium monoxide. • Vacancy-free TiO is the less stable phase of the titanium monoxide. • Ordering of oxygen vacancies leads to the appearance of Ti–Ti bonding interactions. • Titanium vacancies contribute significantly to the decreasing of the Fermi energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electrode Elastic Modulus as the Dominant Factor in the Capping Effect in Ferroelectric Hafnium Zirconium Oxide Thin Films

The discovery of ferroelectricity in hafnia based thin films has catalyzed significant research focused on understanding the ferroelectric property origins and means to increase stability of the ferroelectric phase. Prior studies have revealed that biaxial tensile stress via an electrode “capping effect” is a suspected ferroelectric phase stabilization mechanism. This effect is commonly reported to stem from a coefficient of thermal expansion (CTE) incongruency between the hafnia and top electrode. Despite reported correlations between ferroelectric phase fraction and electrode CTE, the thick silicon substrate dominates the mechanics and CTE-related stresses, negating any dominant contribution from an electrode CTE mismatch toward the capping effect. In this work, these discrepancies are reconciled, and the origin of these differences deriving from electrode elastic modulus, not CTE, is demonstrated. Pt/M/TaN/Hf 0.5 Zr 0.5 O 2 /TaN/Si devices, where M is platinum, TaN, iridium, tungsten, and ruthenium, were fabricated. Sin 2 (ψ)-based X-ray diffraction measurements of biaxial stress in the HZO layer reveal a strong correlation between biaxial stress, remanent polarization, and electrode elastic modulus. Conversely, a low correlation exists between the electrode CTE, HZO biaxial stress, and remanent polarization. A higher elastic modulus enhances the resistance to electrode elastic deformation, which intensifies the capping effect during crystallization, and culminates in the tandem restriction of out-of-plane hafnia volume expansion and preferential orientation of the polar c-axis normal to the plane. These behaviors concomitantly increase the ferroelectric phase stability and polarization magnitude. This work provides electrode material selection guidelines toward the development of high-performing ferroelectric hafnia into microelectronic devices, such as nonvolatile memories.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Novel Fuel Cells for Coal Based Systems (Final Program Technical Report)

The goal of this project was to acquire experimental data required to assess the feasibility of a Direct Coal power plant based upon an Electrochemical Looping (ECL) of Liquid Tin Anode Solid Oxide Fuel Cell (LTA-SOFC). The objective of Phase 1 was to experimentally characterize the interaction between the tin anode, coal fuel and cell component electrolyte, the fate of coal contaminants in a molten tin reactor (via chemistry) and their impact upon the YSZ electrolyte (via electrochemistry). The results of this work will provided the basis for further study in Phase 2. The objective of Phase 2 was to extend the study of coal impurities impact on fuel cell components other than electrolyte, more specifically to the anode current collector which is made of an electrically conducting ceramic jacket and broad based coal tin reduction. This work provided a basic proof-of-concept feasibility demonstration of the direct coal concept.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2023

Magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria: A DFT cluster expansion study

Magnetic contributions have the potential to significantly influence predicted phase stability within alloy and mineral mixing phase diagrams, yet have been historically challenging to incorporate due to a significant increase to phase space sampling. Here, in this work, we employ a computational protocol that includes spin orientation as an additional configurational component within multi-component cluster expansions between magnetic and non-magnetic metal oxide alloys [calculated using density functional theory (DFT) and the generalized gradient approximation]. This approach was used to determine the effect of magnetic contributions to corundum-eskolaite and corundum-hematite phase equilibria from first principles. Two-component cluster expansions of the magnetic components of eskolaite and hematite were first performed showing the ability of this method to properly calculate their respective magnetic properties. Two-component cluster expansions were then performed for non-magnetic Al(III) and ferromagnetic Cr(III) and Fe(III), and phase diagrams were calculated for later comparison. Finally, a non-magnetic Al(III) and “up” and “down” magnetic configurations for anti-ferromagnetic Cr(III) and Fe(III) were performed. Magnetic contributions to the calculated phase diagram for the corundumeskolaite system were shown to be inconsequential but are vital for accurate determination of the corundum-hematite solvus.

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

Simulation Study Using an Injection Phase-locked Magnetron as an Alternative Source for SRF Accelerators

As a drop-in replacement for the CEBAF CW klystron system, a 1497 MHz, CW-type high-efficiency magnetron using injection phase lock and amplitude variation is attractive. Amplitude control using magnetic field trimming and anode voltage modulation has been studied using analytical models and MATLAB/Simulink simulations. Since the 1497 MHz magnetron has not been built yet, previously measured characteristics of a 2.45GHz cooker magnetron are used as reference. The results of linear responses to the amplitude and phase control of a superconducting RF (SRF) cavity, and the expected overall benefit for the current CEBAF and future MEIC RF systems are presented in this paper.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Response of Aquatic Invertebrates to Ecological Rehabilitation of Southeastern USA Depressional Wetlands

We assessed aquatic invertebrate response to ecological rehabilitation treatment in 20 depression wetlands on the Savannah River Site, South Carolina, USA. All wetlands had been ditched for 50+ years. Sixteen of the 20 wetlands received rehabilitation treatment, and four wetlands remained untreated as a control group. Treatment included logging of all trees, plugging drainage ditches, and planting wetland trees and grasses. Hydroperiods were consequently extended in most of the treatment wetlands. As part a larger study, we sampled macroinvertebrates and microcrustaceans during the pre-habilitation (1998–2000) and rehabilitation (2001–2003) phases. Our study spanned 2 years of high rainfall (1998 and 2003) and 4 years of low rainfall (1999–2002). Samples were collected bimonthly from any wetlands holding water. Macroinvertebrate assemblages in treatment wetlands in 2003 had changed from previous years (1998–2002) and compared to control wetlands (1998–2003), with abundances of Baetidae, Coenagrionidae, Dytiscidae, Chironomidae, and Chaoboridae driving variation. For microcrustaceans (Copepoda and Branchiopoda, including Cladocera, Anostraca and Laevicaudata), assemblage composition and species richness responded mainly to hydrologic conditions. Rehabilitation efforts in these wetlands induced diverse and abundant invertebrate communities to develop, but some responses appeared opportunistic; several taxa that benefitted were not typical residents of depressional wetlands in the region.

Microcrustaceans↗