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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Adsorption, charge transfer and a coverage-driven transition of alkali metals on rutile TiO 2 (110)

The interaction of alkali metals with metal oxide surfaces is central to tuning surface reactivity in heterogeneous catalysis and photocatalysis. Here we present a comprehensive DFT+U study of the adsorption of alkali metals (Li, Na, K, Rb, Cs) on the (110) surface of rutile TiO 2 . At low coverage (θ = 1/8), all alkali metals bind preferentially to bridging oxygen sites with adsorption energies in the range −4.06 to −3.33 eV, transferring nearly one full electron (0.92–0.99 |e|) to the substrate and inducing Ti 4+ → Ti 3+ reduction. The excess charge localizes preferentially at subsurface Ti sites in the form of small polarons. Diffusion barriers indicate facile motion along bridging-oxygen rows, whereas inter-row hopping is strongly hindered. Coverage effects were examined systematically for potassium: adsorption energy and charge transfer per K atom decrease monotonically with increasing θ. Strikingly, a sharp energy discontinuity occurs between θ = 4/8 and θ = 5/8 (ΔE ≈ 1 eV per atom), which we identify as a coverage-driven structural transition arising from steric packing constraints and enhanced K–K electrostatic repulsion once every (1×1) surface cell is occupied. This structural transition perfectly correlates with a dramatic drop in the work function down to an ultra-low minimum of 0.84 eV at θ=5/8, followed by a metallization- driven recovery at higher coverages. Ab initio molecular dynamics simulations confirm zigzag K arrangements at moderate coverage (θ = 1/3), while at high coverage (θ = 2/3) short-range K–K correlations emerge without long-range order. These results provide atomistic insight into the structure–activity relationships underlying alkali promotion effects on oxide-supported catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Magnetic and structural transitions in EuAg 4 As 2 studied using 151 Eu Mössbauer spectroscopy

151 Eu Mössbauer spectroscopy confirms that the europium in EuAg 4 As 2 is fully divalent and that the spectrum at 5 K consists of a single, sharp magnetic pattern with a hyperfine field (B hf ) of 27.1(1) T and an isomer shift of -11.04(3) mm/s (relative to EuF 3 ). The temperature dependence of the spectra shows that the ordering of the Eu moments proceeds via an incommensurate sine modulated structure starting at 15 K. The structure squares up below 9 K. A search for charge density or phonon softening signatures at the 120 K structural transition was not successful

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Nonlinear disturbances in a hypersonic laminar boundary layer

Three separate but similar experiments on the growth of naturally-occurring instability waves in the laminar boundary-layers on sharp cones at hypersonic Mach numbers have been conducted. Each provided clear evidence that the theoretically-predicted second mode of instability was responsible for high-amplitude wave trains observed to prevail upstream of boundary-layer transition to turbulence. However, each also seemed to reveal the presence of an additional instability not accounted for by the linear theory. Here, examination is made of the tape-recorded hot-wire anemometer signals of one experiment on a sharp cone at Mach 8 for evidence of nonlinearity, the finding of which would explain the presence of the additional mode as a consequence of harmonic generation. Several approaches for identification of the residual effects of nonlinearity are described and utilized. Also, a simplified model describing certain fluctuation characteristics has been developed. Altogether, the evidence of nonlinear wave development is found to be strong. Quantitative comparisons of linear theory to experiments must be made with caution when nonlinearity is present in the experiment.

Kimmel, Roger L.↗
DOE OSTI2017

Faulting of natural serpentinite: Implications for intermediate-depth seismicity

The seismic potential of serpentinites at high pressure was investigated via deformation experiments on cored natural serpentinite samples, during which micro-seismicity was monitored by recording Acoustic Emissions (AEs). Deformation was performed at pressures of 3–5 GPa, using a Deformation-DIA device, and over a wide range of temperatures, both within and outside antigorite's stability field. Below 400 °C, serpentinite deformation involves “silent” semi-brittle mechanisms, even in cases where strain localization is observed. At high temperature (i.e., above 600 °C), despite conditions propitious to dehydration embrittlement (i.e., fast strain rates and reaction kinetics), joint deformation and dehydration lead to ductile shear, without generation of AEs. Brittle behavior was observed in a narrow temperature window ca. 500 °C. In this latter case, AEs are consistently observed upon faulting and extremely sharp strain localization is observed in recovered samples. The resulting microstructures are consistent with the inverse ductile-to-brittle transition proposed by Proctor and Hirth (2016) in antigorite. This may therefore be a source of seismicity in subducting slabs at mantle pressures and temperatures from 500 to 600 °C. However, the acoustic signal observed here is orders of magnitude weaker than what is obtained at low PT conditions with brittle failure, consistently with low radiation efficiency of serpentinite faulting (Prieto et al., 2013) and suggests that other mechanisms are responsible for large intermediate-depth earthquakes. In fact, the present results are in line with a recent study (Ferrand et al., 2017), that suggests that intermediate earthquakes are likely induced by mechanical instabilities due to dehydration in partly hydrated peridotites.

58 GEOSCIENCES↗
DOE OSTI2016

Optical characteristics of p-type GaAs-based semiconductors towards applications in photoemission infrared detectors

Free-carrier effects in a p-type semiconductor including the intra-valence-band and inter-valence-band optical transitions are primarily responsible for its optical characteristics in infrared. Attention has been paid to the inter-valence-band transitions for the development of internal photoemission (IPE) mid-wave infrared (MWIR) photodetectors. The hole transition from the heavy-hole (HH) band to the spin-orbit split-off (SO) band has demonstrated potential applications for 3–5 μm detection without the need of cooling. However, the forbidden SO-HH transition at the Γ point (corresponding to a transition energy Δ{sub 0}, which is the split-off gap between the HH and SO bands) creates a sharp drop around 3.6 μm in the spectral response of p-type GaAs/AlGaAs detectors. Here, we report a study on the optical characteristics of p-type GaAs-based semiconductors, including compressively strained InGaAs and GaAsSb, and a dilute magnetic semiconductor, GaMnAs. A model-independent fitting algorithm was used to derive the dielectric function from experimental reflection and transmission spectra. Results show that distinct absorption dip at Δ{sub 0} is observable in p-type InGaAs and GaAsSb, while GaMnAs displays enhanced absorption without degradation around Δ{sub 0}. This implies the promise of using GaMnAs to develop MWIR IPE detectors. Discussions on the optical characteristics correlating with the valence-band structure and free-hole effects are presented.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

NONLINEAR DEVELOPMENT OF THE R-MODE INSTABILITY AND THE MAXIMUM ROTATION RATE OF NEUTRON STARS

We describe how the nonlinear development of the R-mode instability of neutron stars influences spin up to millisecond periods via accretion. When nearly resonant interactions of the l = m = 2 R-mode with pairs of 'daughter modes' are included, the R-mode saturates at the lowest amplitude which leads to significant excitation of a pair of modes. The lower bound for this threshold amplitude is proportional to the damping rate of the particular daughter modes that are excited parametrically. We show that if dissipation occurs in a very thin boundary layer at the crust-core boundary, the R-mode saturation amplitude is too large for angular momentum gain from accretion to overcome loss to gravitational radiation. We find that lower dissipation is required to explain spin up to frequencies much higher than 300 Hz. We conjecture that if the transition from the fluid core to the crystalline crust occurs over a distance much longer than 1 cm, then a sharp viscous boundary layer fails to form. In this case, damping is due to shear viscosity dissipation integrated over the entire star. We estimate the lowest parametric instability threshold from first principles. The resulting saturation amplitude is low enough to permit spin up to higher frequencies. The requirement to allow continued spin up imposes an upper bound to the frequencies attained via accretion that plausibly may be about 750 Hz. Within this framework, the R-mode is unstable for all millisecond pulsars, whether accreting or not.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Epitaxial strain modulated electronic properties of interface controlled nickelate superlattices

For this study, perovskite nickelate heterostructures consisting of single unit cells of EuNiO 3 and LaNiO 3 have been grown on a set of single crystalline substrates by pulsed laser interval deposition to investigate the effect of epitaxial strain on electronic and magnetic properties at the extreme interface limit. Despite the variation of substrate in-plane lattice constants and lattice symmetry, the structural response to heterostructuring is primarily controlled by the presence of the EuNiO 3 layer. In sharp contrast to bulk LaNiO 3 or EuNiO 3 , the superlattices grown under tensile strains exhibit metal-to-insulator transitions (MIT) below room temperature. The onset of magnetic and electronic transitions associated with the MIT can be further separated by application of large tensile strain. Furthermore, these transitions can be entirely suppressed by very small compressive strain. X-ray resonant absorption spectroscopy measurements reveal that such strain-controlled MIT is directly linked to a strain-induced self-doping effect without any chemical doping.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Recombination luminescence in irradiated silicon-effects of uniaxial stress and temperature variations.

Demonstration that luminescence in irradiated silicon consists of a spectral group between 0.80 and 1.0 eV which seems to be independent of impurities, while a lower energy group between 0.60 and 0.80 eV is seen only in pulled crystals. The small halfwidth and temperature dependence of the sharp zero-phonon lines observed in these spectra indicate that the luminescence arises from a bound-to-bound transition. A model is proposed for the transition mechanism. Stress data taken on the 0.79-eV zero-phonon line in pulled crystals can be fit by either a tetragonal 100 (in brackets) defect symmetry or by conduction-band splitting effects. It is suggested that the 0.79-eV zero-phonon line and the 0.60- to 0.80-eV spectral group arise from the EPR G-15 center. Stress data on a zero-phonon line at 0.97 eV associated with the 0.80- to 1.0-eV spectral group can be explained by a trigonal 111 (in brackets) defect. The divacancy is tentatively suggested as responsible for this luminescence spectra.

Jones, C. E.↗
NASA NTRS1979

Low speed airfoil design and analysis

A low speed airfoil design and analysis program was developed which contains several unique features. In the design mode, the velocity distribution is not specified for one but many different angles of attack. Several iteration options are included which allow the trailing edge angle to be specified while other parameters are iterated. For airfoil analysis, a panel method is available which uses third-order panels having parabolic vorticity distributions. The flow condition is satisfied at the end points of the panels. Both sharp and blunt trailing edges can be analyzed. The integral boundary layer method with its laminar separation bubble analog, empirical transition criterion, and precise turbulent boundary layer equations compares very favorably with other methods, both integral and finite difference. Comparisons with experiment for several airfoils over a very wide Reynolds number range are discussed. Applications to high lift airfoil design are also demonstrated.

Eppler, R.↗
NASA NTRS1983

Spontaneous Raman scattering as a high resolution XUV radiation source

A type of high resolution XUV radiation source is described which is based upon spontaneous anti-Stokes scattering of tunable incident laser radiation from atoms excited to metastable levels. The theory of the source is summarized and two sets of experiments using He (1s2s)(1)S atoms, produced in a cw hollow cathode and in a pulsed high power microwave discharge, are discussed. The radiation source is used to examine transitions originating from the 3p(6) shell of potassium. The observed features include four previously unreported absorption lines and several sharp interferences of closely spaced autoionizing lines. A source linewidth of about 1.9 cm(-1) at 185,000 cm(-1) is demonstrated.

Rothenberg, J. E.↗
NASA NTRS1983

Spontaneous Raman scattering as a high-resolution XUV radiation source

A type of high resolution XUV radiation source is described which is based upon spontaneous anti-Stokes scattering of tunable incident laser radiation from atoms excited to metastable levels. The theory of the source is summarized and two sets of experiments using He (1s2s)(1)S atoms, produced in a CW hollow cathode and in a pulsed high power microwave discharge, are discussed. The radiation source is used to examine transitions originating from the 3p(6) shell of potassium. The observed features include four previously unreported absorption lines and several sharp interferences of closely spaced autoionizing lines. A source linewidth of about 1.9 cm(-1) at 185,000 cm(-1) is demonstrated. Previously announced in STAR as N83-18422

Rothenberg, J. E.↗
NASA NTRS2016

Performing Mineral Hydration Experiments in the CheMin Diffractometer on Mars

Laboratory work is the cornerstone of experimental planetary geochemistry, mineralogy, and petrology, but much is to be gained by "experiments" while on a planet surface. Earth-bound experiments are often limited in ability to control multiple conditions relevant to planetary bodies (e.g. cycles in temperature and vapor pressure of water), but observations on-planet provide a unique opportunity where conditions are native to the planet and those affected by sampling and analysis can be constrained. The CheMin XRD instrument on Mars Science Laboratory has been able to test mineral hydration in samples held for up to 300 Mars days (sols). Clay minerals sampled at Yellowknife Bay early in the mission had both collapsed (10 Å) and expanded (13.2 Å) basal spacing. Collapsed interlayers were expected, but larger spacing was not; it was uncertain whether larger basal spacing would collapse on prolonged exposure to warmer conditions inside CheMin. Observation over several hundred sols showed no collapse, with the conclusion that expanded interlayer spacing was due to partial intercalation by metal-hydroxyl groups that resist dehydration. More recently, a sample of the Murray Formation, Oudam, provided the first XRD detection of gypsum and a chance to observe gypsum stability. Laboratory work suggests gypsum should be stable at Mars surface conditions, and indeed gypsum has been observed from orbit at higher latitudes and in thick veins at Yellowknife Bay by Mastcam reflectance spectra. Laboratory experiments have shown that on dehydration the gypsum would not become X-ray amorphous but would rather transform to a water-deficient bassanite structure. Over a period of 37 sols, it was observed that the Oudam sample in CheMin transformed from an assemblage of gypsum+anhydrite, to gypsum+bassanite+anhydrite, and finally to bassanite+anhydrite. Mg-sulfates were also anticipated but have not been observed in CheMin despite chemical evidence for their presence. Unlike gypsum, hydrated Mg-sulfates can transition to an X-ray amorphous form. Crystalline Mg-sulfates are expected higher in the section on Mount Sharp, where it should be possible to determine whether they persist or are destabilized after sampling, providing further insight into hydrous mineral stability at Mars near-equatorial conditions.

Vaniman, D. T.↗
NASA NTRSDate not supplied

Testing Destruction of Clay Minerals By Silica-Poor Brines in Gale Crater, Mars Using Laboratory and Field Experiments

The Mars Science Laboratory (MSL) Curiosity rover landed in Gale crater to investigate the cause for mineralogical changes seen from orbit, including the clay-sulfate mineral transition observed on its central mound, Aeolis Mons. The lower strata show spectral signatures of clay minerals, hematite, and hydrated Mg sulfates, and the upper strata are dominated by hydrated Mg sulfate signatures. This significant transition has been observed in other locations on Mars, and therefore processes related to the clay mineral-sulfate transition are likely important broadly across Mars. The bulk mineralogy of ~3.7 Ga sedimentary rocks in Gale crater is a product of variations in sediment sources and depositional processes, with overprinting by episodes of early and late diagenetic alteration. Sedimentary analyses of the smectite clay minerals observed in the Glen Torridon (GT) region of Mount Sharp suggest formation in a lacustrine aqueous environment. Examination of the Vera Rubin ridge (VRR) strata indicate that it was formed at the same time as GT and later altered by extensive diagenesis. Recent work suggests that the observed mineral transition from smectites and talc-serpentinites in GT to iron oxides and oxyhydroxides and VRR may have resulted from extensive diagenetic alteration by density driven, silica-poor brines sourced from the overlying sulfur-bearing unit on Mount Sharp. This process of alteration by silica-poor brines is observed in limited locations on Earth. We are therefore working to demonstrate the impacts of silica poor brines on clay mineral alteration in laboratory column and terrestrial analog burial experiments. Column experiments allow the investigation of dissolution and precipitation under conditions that represent a closer analog to natural environments, while burial experiments allow examination of weathering reactions of a known starting material after a specific period of time in a natural field environment. Both methods are valuable for interpreting the water-rock interactions between clay minerals and brines. In preparation for these longer-term column and burial experiments, we are performing preliminary batch dissolution experiments on materials relevant to Glen Torridon: nontronite and serpentinite. We are using magnesium sulfate brine solutions relevant to those proposed on Mars. The results of this study can provide constraints on the characteristics of the diagenetic fluids that formed the altered minerals in Gale crater. They can also provide insights into the role of brine density-driven diagenesis in past aqueous environments on Mars, which have been proposed to be widespread.

J E Valdueza↗
NASA NTRS2015

Investigating CO2 Reservoirs at Gale Crater and Evidence for a Dense Early Atmosphere

One of the most compelling features of the Gale landing site is its age. Based on crater counts, the formation of Gale crater is dated to be near the beginning of the Hesperian near the pivotal Hesperian/Noachian transition. This is a time period on Mars that is linked to increased fluvial activity through valley network formation and also marks a transition from higher erosion rates/clay mineral formation to lower erosion rates with mineralogies dominated by sulfate minerals. Results from the Curiosity mission have shown extensive evidence for fluvial activity within the crater suggesting that sediments on the floor of the crater and even sediments making up Mt. Sharp itself were the result of longstanding activity of liquid water. Warm/wet conditions on early Mars are likely due to a thicker atmosphere and increased abundance of greenhouse gases including the main component of the atmosphere, CO2. Carbon dioxide is minor component of the Earth's atmosphere yet plays a major role in surface water chemistry, weathering, and formation of secondary minerals. An ancient martian atmosphere was likely dominated by CO2 and any waters in equilibrium with this atmosphere would have different chemical characteristics. Studies have noted that high partial pressures of CO2 would result in increased carbonic acid formation and lowering of the pH so that carbonate minerals are not stable. However, if there were a dense CO2 atmosphere present at the Hesperian/Noachian transition, it would have to be stored in a carbon reservoir on the surface or lost to space. The Mt. Sharp sediments are potentially one of the best places on Mars to investigate these CO2 reservoirs as they are proposed to have formed in the early Hesperian, from an alkaline lake, and record the transition to an aeolian dominated regime near the top of the sequence. The total amount of CO2 in the Gale crater soils and sediments is significant but lower than expected if a thick atmosphere was present at the Hesperian/Noachian boundary. Likewise, the absence of carbonates suggests that CO2- weathering processes similar to those present on Earth were not dominant. Instead it is possible that more exotic CO2 deposition has occurred driven by atmospheric photochemistry and/or degradation of organic carbon.

Niles, P. B.↗
DOE OSTI2015

The electron spin resonance study of heavily nitrogen doped 6H SiC crystals

The magnetic and electronic properties of heavily doped n-type 6H SiC samples with a nitrogen concentration of 10{sup 19} and 4 × 10{sup 19 }cm{sup −3} were studied with electron spin resonance (ESR) at 5–150 K. The observed ESR line with a Dysonian lineshape was attributed to the conduction electrons (CE). The CE ESR (CESR) line was fitted by Lorentzian (insulating phase) (T < 40 K) and by Dysonian lineshape (metallic phase) above 40 K, demonstrating that Mott insulator-metal (IM) transition takes place at ∼40 K, accompanied by significant change in the microwave conductivity. The temperature dependence of CESR linewidth follows the linear Korringa law below 40 K, caused by the coupling of the localized electrons (LE) and CE, and is described by the exponential law above 40 K related to the direct relaxation of the LE magnetic moments via excited levels driven by the exchange interaction of LE with CE. The g-factor of the CESR line (g{sub ‖} = 2.0047(3), g{sub ⊥} = 2.0034(3)) is governed by the coupling of the LE of nitrogen donors at hexagonal and quasi-cubic sites with the CE. The sharp drop in CESR line intensity (25–30 K) was explained by the formation of antiferromagnetic ordering in the spin system close to the IM transition. The second broad ESR line overlapped with CESR signal (5–25 K) was attributed to the exchange line caused by the hopping motion of electrons between occupied and non-occupied positions of the nitrogen donors. Two mechanisms of conduction, hopping and band conduction, were distinguished in the range of T = 10–25 K and T > 50 K, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1995

The circumstellar nature of the metallic features in a hot DA white dwarf

A new co-added IUE echelle spectrum of the bright DA white dwarf CD -38 deg 10980, together with a newly determined radial velocity for this star, indicate that the sharp lined Si and C absorption features seen in the UV are clearly circumstellar in origin. Absorption in both excited and ground state transitions occurs at a velocity displaced by -12.1 +/- 2.0 km.s with respect to the photospheric velocity. Weak features due to the Si IV doublet are seen at a velocity intermediate between that of the circumstellar features and the photosphere. First time estimates of column densities for excited and ground states of C II, Si II, and Si III are derived. These quantities are used with electron density estimates derived from these species to determine the location and physical conditions of the circumstellar gas in the vicinity of CD -38 deg 10980. If collisional excitation alone is responsible for the excited levels of Si III observed in CD -38 deg 10980, then electron densities in the circumstellar gas must exceed 10(exp 9)/cu cm. Substantially lower electron densities are possible if the circumstellar gas is located near enough to the star so that photoexcitation is the dominant process responsible for the excited lines seen in the UV. Strong limits are placed on the photospheric abundance of Si and C in the star itself. These limits are in sharp contrast to the theoretical predictions of radiative levitation in which Si, but not C, is expected in the photosphere of a white dwarf such as CD -38 deg 10980. The interstellar line of sight to CD -38 deg 10980 is also investigated.

Holberg, J. B.↗
NASA NTRS1999

A Gas-Kinetic Method for Hyperbolic-Elliptic Equations and Its Application in Two-Phase Fluid Flow

A gas-kinetic method for the hyperbolic-elliptic equations is presented in this paper. In the mixed type system, the co-existence and the phase transition between liquid and gas are described by the van der Waals-type equation of state (EOS). Due to the unstable mechanism for a fluid in the elliptic region, interface between the liquid and gas can be kept sharp through the condensation and evaporation process to remove the "averaged" numerical fluid away from the elliptic region, and the interface thickness depends on the numerical diffusion and stiffness of the phase change. A few examples are presented in this paper for both phase transition and multifluid interface problems.

Xu, Kun↗
DOE OSTI2016

Comparative study on multifunctional behavior of La{sub 0.7}Ca{sub 0.24}Sr{sub 0.06}MnO{sub 3} and La{sub 0.88}Ca{sub 0.12}MnO{sub 3} single crystals

We have investigated electrical-transport, magneto-transport, magnetic and thermal properties of the hole doped La{sub 0.7}Ca{sub 0.24}Sr{sub 0.06}MnO{sub 3} (LCSMO) and La{sub 0.88}Ca{sub 0.12}MnO{sub 3} (LCMO) single crystals, prepared using floating zone technique. The crystallographic direction dependence of metal to insulator transition (T{sub P}) occurs at 290 K along c-axis and T{sub P} = 280 K along ab-plane for LCSMO single crystal, while no electronic transition was observed over the whole temperature range under the magnetic field at 8 T for LCMO single crystal. Resistivity study shows that the T{sub P} is higher along the c-axis as compared to that in the ab-plane, so signifying more favorable hoping of electrons is along the c-axis in LCSMO. The ac-susceptibility study confirms that these crystals, revealing ferromagnetic to paramagnetic transition temperature (T{sub C}) at 277 K for LCSMO and T{sub C} = 118 K for LCMO single crystals, which is close to the sharp peak around T{sub C} in heat capacity data. For magneto-electric device application point of view, these crystals show the maximum MR of 80% and 65% for LCSMO and LCMO single crystals at 8 T applied magnetic field respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗