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At least 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Elasticity of Diopside to 8 GPa and 1073K and Implications for the Upper Mantle

Simultaneous measurements of elastic wave velocities and density have been conducted on diopside by a combined ultrasonic interferometry and X-ray diffraction methods at pressure and temperature conditions relevant to the Earth's upper mantle. The current study not only yielded the first direct measurement of the shear modulus at high pressures, but also enabled a simultaneous determination of the bulk and shear properties and their pressure and temperature derivatives from the measured density and velocities. Finite strain analysis of the experimental data results in K{sub S0} = 116.4(7) GPa, K'S0 = 4.9(1), ({partial_derivative}K{sub S}/{partial_derivative}T){sub P} = -0.012(1) GPa GPa, G'{sub 0} = 1.6(1) and ({partial_derivative}G/{partial_derivative}T){sub P} = -0.011(1) GPa/K. With these results and the same finite strain equations, the P and S wave velocities of diopsidic mantle clinopyroxene were calculated along a 1600 K adiabatic geotherm. In comparison with other mantle minerals, the seismic velocities of diopsidic clinopyroxene at upper mantle depths are 1-3% higher than those of orthopyroxene, 1-2% and 6-8% lower than those of olivine and majoritic garnet, respectively.

58 GEOSCIENCES↗
DOE OSTI2020

Utilizing ink composition to tune bulk-electrode gas transport, performance, and operational robustness for a Fe-N-C catalyst in polymer electrolyte fuel cell

With lower site density and turnover frequency, platinum group metal (PGM)-free catalysts based electrodes are often greater than 50 mu m thick in order to increase performance across the fuel cell operating range. Consequently, PGM-free electrodes have an additional bulk electrode transport resistance beyond the local or aggregate level transport in thin platinum-based electrodes. In parallel to the development of more active and durable PGM-free catalysts, advancements in understanding the interplay between PGM-free electrode fabrication, bulk-electrode transport, proton conductivity and performance are needed. Here, the relationship between ionic and gas phase transport through the electrode thickness is modified by adjusting electrocatalyst and ionomer flocculation/interaction at the ink level. The influence of the ink composition (water/n-propanol content) is examined via various in-situ electrochemical and ex-situ characterization techniques and the resulting electrode structure/performance relationship contrasted with electrode performance robustness across a range of relative humidity (RH). For the electrocatalyst examined here, a water-rich (82 wt% H2O) ink formulation was favorable for operation at high RH due to improved molecular diffusion through larger electrode pores. In contrast, the improved interactions between ionomer and electrocatalyst enabled a more robust electrode and higher performance during low RH operation for the 50 wt% H2O content ink.

08 HYDROGEN↗
DOE OSTI2018

New Bonding Model of Radical Adsorbate on Lattice Oxygen of Perovskites

In this paper, a new model of bonding between radical adsorbates and lattice oxygens is proposed that considers both the adsorbate–oxygen bonding and the weakening of the metal–oxygen bonds. Density functional calculations of SrMO 3 perovskites for M being 3d, 4d, and 5d transition metals are used to correlate the bulk electronic structure with the surface-oxygen reactivity. Occupation of the metal–oxygen antibonding states, examined via the crystal orbital Hamilton population (COHP), is found to be a useful bulk descriptor that correlates with the vacancy formation energy of the lattice oxygen and its hydrogen adsorption energy. Analysis of density-of-states and COHP indicates that H adsorption energy is a combined result of formation of the O–H bond and the weakening of the surface metal–oxygen bond due to occupation of the metal–oxygen antibonding states by the electron from H. Lastly, this insight will be useful in understanding the trends in surface reactivity of perovskites and transition-metal oxides in general.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Infrared spectroscopic and modeling studies of H{sub 2}/CH{sub 4} microwave plasma gas phase from low to high pressure and power

InfraRed Tunable Diode Laser Absorption Spectroscopy technique has been implemented in a H{sub 2}/CH{sub 4} Micro-Wave (MW frequency f = 2.45 GHz) plasma reactor dedicated to diamond deposition under high pressure and high power conditions. Parametric studies such as a function of MW power, pressure, and admixtures of methane have been carried out on a wide range of experimental conditions: the pressure up to 270 mbar and the MW power up to 4 kW. These conditions allow high purity Chemical Vapor Deposition diamond deposition at high growth rates. Line integrated absorption measurements have been performed in order to monitor hydrocarbon species, i.e., CH{sub 3}, CH{sub 4}, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, and C{sub 2}H{sub 6}. The densities of the stable detected species were found to vary in the range of 10{sup 12}–10{sup 17} molecules cm{sup −3}, while the methyl radical CH{sub 3} (precursor of diamond growth under these conditions) measured into the plasma bulk was found up to 10{sup 14} molecules cm{sup −3}. The experimental densities have been compared to those provided by 1D-radial thermochemical model for low power and low pressure conditions (up to 100 mbar/2 kW). These densities have been axially integrated. Experimental measurements under high pressure and power conditions confirm a strong increase of the degree of dissociation of the precursor, CH{sub 4}, associated to an increase of the C{sub 2}H{sub 2} density, the most abundant reaction product in the plasma.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Electronic and vibrational properties of bulk Cr 2 Ge 2 Te 6 from first-principles calculations

Here we use density functional theory based ab initio calculations to investigate the structural, vibrational, magnetic, and electronic properties of the layered ferromagnet Cr 2 Ge 2 Te 6 (CGT) that has attracted attention for potential spintronic applications. We optimize the structure for a fixed c/a ratio. Our results are in excellent agreement with experimental data on structure, phonons, and electronic properties. The use of van der Waals interactions and relativistic spin-orbit coupling yields accurate lattice constants and interlayer distances. Simultaneously, the adopted theoretical methods lead to a rigorous description of the vibrational normal modes, as well as the valence bands, that are in excellent agreement with Raman spectroscopy and angle-resolved photoemission spectroscopy spectra, respectively. The magnetic moment is slightly overestimated, and the magnetic anisotropy has the correct sign but is greater in magnitude than that in experiment. We find that inclusion of the on-site Coulomb repulsion on Cr−3d orbitals worsens agreement with experiment, in contrast to previous studies. Our results provide a path toward ab initio analysis of magnetic heterostructures based on CGT.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Realizing high-capacity all-solid-state lithium-sulfur batteries using a low-density inorganic solid-state electrolyte

Abstract Lithium-sulfur all-solid-state batteries using inorganic solid-state electrolytes are considered promising electrochemical energy storage technologies. However, developing positive electrodes with high sulfur content, adequate sulfur utilization, and high mass loading is challenging. Here, to address these concerns, we propose using a liquid-phase-synthesized Li 3 PS 4 -2LiBH 4 glass-ceramic solid electrolyte with a low density (1.491 g cm −3 ), small primary particle size (~500 nm) and bulk ionic conductivity of 6.0 mS cm −1 at 25 °C for fabricating lithium-sulfur all-solid-state batteries. When tested in a Swagelok cell configuration with a Li-In negative electrode and a 60 wt% S positive electrode applying an average stack pressure of ~55 MPa, the all-solid-state battery delivered a high discharge capacity of about 1144.6 mAh g −1 at 167.5 mA g −1 and 60 °C. We further demonstrate that the use of the low-density solid electrolyte increases the electrolyte volume ratio in the cathode, reduces inactive bulky sulfur, and improves the content uniformity of the sulfur-based positive electrode, thus providing sufficient ion conduction pathways for battery performance improvement.

25 ENERGY STORAGE↗
DOE OSTI2019

An Entropically Stabilized Fast-Ion Conductor: Li 3.25 [Si 0.25 P 0.75 ]S 4

We report on a family of lithium fast ion conductors, Li 3+x [Si x P 1–x ]S 4 , that exhibit an entropically stabilized structure type in a solid solution regime (0.15 < x < 0.33) with superionic conductivity above 1 mS·cm –1 . Exploration of the influence of aliovalent substitution in the thermodynamically unstable β-Li 3 PS 4 lattice using a combination of single crystal X-ray and powder neutron diffraction, the maximum entropy method, and impedance spectroscopy reveals that substitution induces structural splitting of the localized Li sites, effectively stabilizing bulk β-Li 3 PS 4 at room temperature and delocalizing lithium ion density. The optimal material, Li 3.25 [S i0.25 P 0.75 ]S 4 , exhibits inherent entropic site disorder and a frustrated energy landscape, resulting in a high conductivity of 1.22 mS·cm –1 that represents an increase of three orders of magnitude compared to bulk β-Li 3 PS 4 and one order of magnitude higher than the nanoporous form. The enhanced ion conduction and lowered activation barrier with increasing site disorder as a result of aliovalent “tuning” reveals an important strategy toward the design of fast ion conductors that are vital as solid state electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Investigation of structural, electronic, elastic and optical properties of Cd{sub 1-x-y}Zn{sub x}Hg{sub y}Te alloys

Structural, optical and electronic properties and elastic constants of Cd1{sub -x-y}Zn{sub x} Hg{sub y}Te alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard’s law. It is seen that results obtained from theory and experiments are all in agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

A photoemission moments model using density functional and transfer matrix methods applied to coating layers on surfaces: Theory

Recent experimental measurements of a bulk material covered with a small number of graphene layers reported by Yamaguchi et al. [NPJ 2D Mater. Appl. 1, 12 (2017)] (on bialkali) and Liu et al.[Appl. Phys. Lett. 110, 041607 (2017)] (on copper) and the needs of emission models in beam optics codes have lead to substantial changes in a Moments model of photoemission. The changes account for (i) a barrier profile and density of states factor based on density functional theory (DFT) evaluations, (ii) a Drude-Lorentz model of the optical constants and laser penetration depth, and (iii) a transmission probability evaluated by an Airy Transfer Matrix Approach. Importantly, the DFT results lead to a surface barrier profile of a shape similar to both resonant barriers and reflectionless wells: the associated quantum mechanical transmission probabilities are shown to be comparable to those recently required to enable the Moments (and Three Step) model to match experimental data but for reasons very different than the assumption by conventional wisdom that a barrier is responsible. The substantial modifications of the Moments model components, motivated by computational materials methods, are developed. The results prepare the Moments model for use in treating heterostructures and discrete energy level systems (e.g., quantum dots) proposed for decoupling the opposing metrics of performance that undermine the performance of advanced light sources like the x-ray Free Electron Laser. The consequences of the modified components on quan-tum yield, emittance, and emission models needed by beam optics codes are discussed. Published by AIP Publishing. https://doi.org/10.1063/1.5008600

36 MATERIALS SCIENCE↗
NASA NTRS1999

The Plasmasphere as "Seen" by the IMAGE Mission

The Imager for Magnetopause-to-Aurora Global Exploration (IMAGE) is the first mission designed exclusively to remotely measure the magnetosphere. As such, it will reveal the ring current, plasmasphere, polar cusp, and magnetopause as whole extended, interacting systems. For the first time, our impressions of the global magnetosphere, synthesized through many years of whistler and in situ measurement, will be replaced by images. The overall morphology of each system of plasma and the correspondence of changes between them in response to the sun and solar wind will become available. The Extreme Ultraviolet Imager (EUV) and the Radio Plasma Imager (RPI) are the two IMAGE instruments which will remotely measure and image the plasmasphere. What we expect to "see" from these instruments and how it may be interpreted is the subject of this presentation. The EUV instrument includes three optical cameras, with an almost 90 degree field of view, transverse to the spin axis. EUV is designed to see He+ ions in resonantly scatter solar light at 30.4rim. The IMAGE spacecraft will spin with a period of about 2 minutes, with its spin axis parallel to the orbit normal. The IMAGE orbit will be highly inclined, with a high latitude apogee at a geocentric distance of 8RE and perigee of about 1.2RE. The normal observing integration time of 10 minutes will easily see to the outer edge of the plasmasphere. The RPI instrument makes use of three orthoganal dipole antennas: two in the spin plane with a tip-to-tip length of 500m and one along the spin axis with a length of 20 meters. Using coded pulse transmissions, the RPI instrument will broadcast from 3kHz to 3MHz. With one minute resolution, plasma densities from about 0.1 cm(exp -3) to 100,000 cm(exp -3), along with line-of-sight bulk velocities and locations, will be obtained from all returned radio wave signals. When transmitting from the high latitude magnetospheric cavity, RPI will measure density profiles for the major plasma structures in the magnetosphere, including the magnetopause, polar cusp, and plasmasphere. RPI should also see isolated density irregularities and possibly the plasma sheet. Observations The EUV instrument will return line-of-sight integrated images through the optically thin helium medium of the plasmasphere and magnetosphere. A variety of techniques have been suggested for the translation of the images into physically useful data, such as plasmapause location and three dimensional density distribution. The RPI instrument will return quantitative density values and line-of-sight velocity as a function of position along reflecting wave propagation paths. How they may be used individually and together to study plasmaspheric dynamics and global structure will be discussed. Attention will also be given to the data products and how access to IMAGE data will be provided by the IMAGE team and the NSSDC.

Gallagher, D. L.↗
DOE OSTI2015

Passivation dynamics in the anisotropic deposition and stripping of bulk magnesium electrodes during electrochemical cycling

Rechargeable magnesium (Mg) batteries show promise for use as a next generation technology for high-density energy storage, though little is known about the Mg anode solid electrolyte interphase and its implications for the performance and durability of a Mg-based battery. We explore in this report passivation effects engendered during the electrochemical cycling of a bulk Mg anode, characterizing their influences during metal deposition and dissolution in a simple, nonaqueous, Grignard electrolyte solution (ethylmagnesium bromide, EtMgBr, in tetrahydrofuran). Scanning electron microscopy images of Mg foil working electrodes after electrochemical polarization to dissolution potentials show the formation of corrosion pits. The pit densities so evidenced are markedly potential-dependent. When the Mg working electrode is cycled both potentiostatically and galvanostatically in EtMgBr these pits, formed due to passive layer breakdown, act as the foci for subsequent electrochemical activity. Detailed microscopy, diffraction, and spectroscopic data show that further passivation and corrosion results in the anisotropic stripping of the Mg {0001} plane, leaving thin oxide-comprising passivated side wall structures that demark the {0001} fiber texture of the etched Mg grains. Upon long-term cycling, oxide side walls formed due to the pronounced crystallographic anisotropy of the anodic stripping processes, leading to complex overlay anisotropic, columnar structures, exceeding 50 μm in height. Finally, the passive responses mediating the growth of these structures appear to be an intrinsic feature of the electrochemical growth and dissolution of Mg using this electrolyte.

36 MATERIALS SCIENCE↗
DOE OSTI2018

EBSD analysis of surface and bulk microstructure evolution during interrupted tensile testing of a Fe-19Cr-12Ni alloy

Highlights: • Similar deformation structures are obtained for surface and bulk grains. • A lower strain is needed for twinning in surface grains than in bulk grains. • A reduced ability to cross-slip due to low SFE leads to an increasing LAB density. • Twinning reduces the dislocation slip length. • High strain-hardening rate is maintained up to high strains. - Abstract: The microstructure evolution in both surface and bulk grains in a pure Fe-19Cr-12Ni alloy has been analyzed using electron backscatter diffraction after tensile testing interrupted at different strains. Surface grains were studied during in situ tensile testing performed in a scanning electron microscope, whereas bulk grains were studied after conventional tensile testing. The evolution of the deformation structure in surface and bulk grains displays a strong resemblance but the strain needed to obtain a similar deformation structure is lower in the case of surface grains. Both slip and twinning are observed to be important deformation mechanisms, whereas deformation-induced martensite formation is of minor importance. Since the stacking fault energy (SFE) is low, ~17 mJ/m{sup 2}, dynamic recovery by cross slip of un-dissociated dislocations is unfavorable. This reduces the annihilation of dislocations which in turn leads to a significant increase of low angle boundaries with increasing strain. The low SFE also favors formation of deformation twins which reduces the slip distance, leading to a hardening similar to the Hall-Petch relation. The combination of a low ability for cross-slip and a reduced slip distance caused by twinning is concluded to be the main reason for maintaining a high strain-hardening rate up to strains close to necking.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Sub-microsecond pulsed atmospheric glow discharges with and without dielectric barrier

The discharge characteristics and mechanism of glow discharges in atmospheric pressure helium excited by repetitive voltage pulses with and without dielectric barriers are numerically studied using a one-dimensional self-consistent fluid model. The waveforms of discharge current density show that one discharge event occurs during the voltage pulse with bare electrodes and two distinct discharge events happen at the rising and falling phases of voltage pulse with dielectric barrier electrodes, respectively. The spatial profiles of electron and electric field at the time instant of discharge current peak reveal that the electrons are trapped in the plasma bulk with bare electrodes, while the electrons are accumulated in the region between the sheath and plasma bulk with dielectric barrier electrodes. Furthermore, the spatio-temporal evolution of electron density and mean electron energy clearly demonstrate the dynamics of discharge ignition, especially the temporal evolution of sheath above the instantaneous cathode.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Predicting neutron damage using TEM with in situ ion irradiation and computer modeling

We have constructed a computer model of irradiation defect production closely coordinated with TEM and in situ ion irradiation of Molybdenum at 80 degrees C over a range of dose, dose rate and foil thickness. We have reexamined our previous ion irradiation data to assign appropriate error and uncertainty based on more recent work. The spatially dependent cascade cluster dynamics model is updated with recent Molecular Dynamics results for cascades in Mo. After a careful assignment of both ion and neutron irradiation dose values in dpa, TEM data are compared for both ion and neutron irradiated Mo from the same source material. Using the computer model of defect formation and evolution based on the in situ ion irradiation of thin foils, the defect microstructure, consisting of densities and sizes of dislocation loops, is predicted for neutron irradiation of bulk material at 80 degrees C and compared with experiment. Reasonable agreement between model prediction and experimental data demonstrates a promising direction in understanding and predicting neutron damage using a closely coordinated program of in situ ion irradiation experiment and computer simulation.

42 ENGINEERING↗
DOE OSTI2015

Elastic anisotropy, vibrational, and thermodynamic properties of U{sub 2}Ti intermetallic compound with AlB{sub 2}-type structure under high pressure up to 100 GPa

Structural, elastic anisotropy, dynamical, and thermodynamic properties of U{sub 2}Ti have been studied by employing density functional theory and density functional perturbative theory. The optimized lattice parameters a, c, unit volume V, bulk modulus B, and bond lengths d{sub U-U}, d{sub U-Ti} of U{sub 2}Ti are in favorable agreement with the available experimental data and other theoretical values. The elastic constants under pressure were obtained using “energy-strain” method. The polycrystalline modulus, Poisson's ratio, brittle/ductile characteristics, Debye temperature and the integration of elastic wave velocities over different directions, and hardness under pressure are also evaluated successfully. The anisotropy of the directional bulk modulus and the Young's modulus is systematically predicted for the first time. It turns out that U{sub 2}Ti should be stabilized mechanically up to 100 GPa, this compound just possesses slightly elastic anisotropy at zero pressure; however, the anisotropy becomes more and more significant with the increasing pressure. In particular, the phonon dispersion curves and phonon density of state under pressure are reported for the first time. The Raman and infrared-active phonon modes at Γ point are further assigned. Our results indicate that U{sub 2}Ti is also stable dynamically up to 100 GPa. Additionally, within the calculated phonon density of states, the thermodynamic properties are predicted.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2021

A Sub-Neptune and a Non-Transiting Neptune-Mass Companion Unveiled by ESPRESSO Around the Bright Late-F Dwarf HD 5278 (TOI-130)

Context. Transiting sub-Neptune-type planets, with radii approximately between 2 and 4R⊕, are of particular interest as their study allows us to gain insight into the formation and evolution of a class of planets that are not found in our Solar System. Aims. We exploit the extreme radial velocity (RV) precision of the ultra-stable echelle spectrograph ESPRESSO on the VLT to unveil the physical properties of the transiting sub-Neptune TOI-130 b, uncovered by the TESS mission orbiting the nearby, bright, late F-typestar HD 5278 (TOI-130) with a period of Pb=14.3 days. Methods. We used 43 ESPRESSO high-resolution spectra and broad-band photometry information to derive accurate stellar atmospheric and physical parameters of HD 5278. We exploited the TESS light curve and spectroscopic diagnostics to gauge the impact of stellar activity on the ESPRESSO RVs. We performed separate as well as joint analyses of the TESS photometry and the ESPRESSORVs using fully Bayesian frameworks to determine the system parameters. Results. Based on the ESPRESSO spectra, the updated stellar parameters of HD 5278 are Teff=6203±64K, logg=4.50±0.11dex, [Fe/H] =−0.12±0.04dex,M?=1.126+0.036−0.035M, and R?=1.194+0.017−0.016R. We determine HD 5278 b’s mass and radius to be Mb=7.8+1.5−1.4M⊕ and Rb=2.45±0.05R⊕. The derived mean density, %b=2.9+0.6−0.5g cm−3, is consistent with the bulk composition of a sub-Neptune with a substantial (∼30%) water mass fraction and with a gas envelope comprising ∼17% of the measured radius. Given the host brightness and irradiation levels, HD 5278 b is one of the best targets orbiting G-F primaries for follow-up atmospheric characterization measurements with HST and JWST. We discover a second, non-transiting companion in the system, with a period of Pc=40.87+0.18−0.17days and a minimum mass of Mcsinic=18.4+1.8−1.9M⊕. We study emerging trends in parameters space (e.g., mass, radius, stellar insolation, and mean density) of the growing population of transiting sub-Neptunes, and provide statistical evidence for a low occurrence of close-in,10−15M⊕companions around G-F primaries withTeff&5500K.

planetary systems↗
DOE OSTI2025

Developing reliable machine learning interatomic potential for Fe–Cr–Ni austenitic alloys

Gaining atomistic understanding of mechanical behavior of heat-resistant structural materials such as Fe–Cr–Ni-based alloys requires an approach with an accuracy close to density functional theory (DFT) that considers the intrinsic properties of the bulk lattice and important defects such as stacking faults, grain boundaries, and surfaces. This work aims to develop reliable machine learning interatomic potential (MLIAP) at cross-scale for Fe–Cr–Ni ternary alloys with a focus on the face-centered-cubic (fcc) solid solution structure. Leveraging the advantages of moment tensor potentials, which typically necessitate a relatively small training dataset and enable rapid calculations using the large-scale atomic/molecular massively parallel simulator package, we ensure the stability and accuracy of the trained potentials. Important defects such as stacking faults, grain boundaries, and surfaces for wide-range compositions are investigated. Structural, thermal, elastic, and defect properties are determined from molecular dynamics simulations comprising several thousand atoms, generated via canonical Monte Carlo simulations guided by the trained potential. The trained potential allows efficient atomic simulations of structural, thermal, and mechanical properties of fcc Fe–Cr–Ni solid solution alloys as a function of composition and temperature. Therefore, the MLIAP approach represents a major advancement from DFT calculations that are limited to small simulation sizes and traditional molecular dynamics simulations using relatively low accuracy potentials. Furthermore, this work outlines a practical foundation for further investigating the structural evolution and mechanical behavior of austenitic stainless steel and nickel-based alloys in a wide array of applications in extreme environments.

Crystal structure↗