Search NASA⌕ Search

SEARCH · Search NASA

Results for “TRANSITION ELEMENTS”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Optical, electrical, and EPR studies of polycrystalline Al:Cr:ZnSe gain elements

Transition metal-doped II-VI (TM:II-VI) chalcogenides are well-known laser materials for optically pumped middle-infrared lasers. Cr:ZnSe is a key representative of this class of transition metal doped II-VI gain media and is arguably considered the material of choice for optically pumped middle-infrared lasers. In addition to effective mid-IR lasing under optical excitation, these crystals, being wide-band semiconductors, hold the potential for direct electrical excitation. One way to form n-type conductivity in ZnSe crystals is by annealing them in a melt of Zn-Al alloy. However, this annealing of Cr:ZnSe crystals results in their purification and transfer of chromium to the melt of Zn-Al alloy. In this article, we report on optimizing the doping technique for providing n-type conductivity in Al:Cr:ZnSe crystals while preserving the chromium concentration. Al:Cr:ZnSe samples with resistivities ranging from 10.8 to 992 Ω-cm were fabricated. While the 2 + valence state of Cr is typically dominant in Cr:ZnSe, both Cr 2+ and Cr + were detected in Al:Cr:ZnSe samples. The maximum level of Cr + concentration was measured to be 4 × 10 18 cm -3 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

Transition metal elements as donor dopants in CdO

CdO has been shown to achieve a high electron concentration N (> 10 21 cm -3 ) and at the same time a high mobility μ (> 100cm 2 /V s) when doped with conventional shallow dopants (In or Ga), and consequently making it a transparent conducting oxide with very low resistivity ρ <10 -4 $\Omega$ cm. In this work, the properties of CdO thin films doped with a series of transition metal elements (CdO:TM) with partially filled 3d and 4d shells, including Sc, Ti, V, Cr, Fe, Y, Mo, and W, were investigated. We find that doping with these TM elements can effectively increase the N in CdO to a maximum N (N max ) of ~(7-12)×10 20 cm -3 with a dopant concentration x max of 4-7 %. However, unlike CdO:In, the μ of CdO:TM films drops rapidly from > 100 to < 10cm 2 /Vs as the dopant concentration x increases, so that they can only achieve a minimum ρ of ~ (1-2) × 10 -4 $\Omega$ cm, ~ a factor of 2-3 higher than that in CdO:In. As a result, free-carrier absorption and plasma reflection effects limit their optical transparency to <1200 nm. For most 3d TM dopants, a qualitatively higher d-donor level E d,donor gives rise to higher E F,max or a higher N max . Although at low x, the optical band gap E opt of CdO:TM follows the calculated values due to free-carrier effects, as x increases, E opt values are significantly higher than the calculated values. This is believed to be an effect of the anticrossing interaction of the localized d-levels and the extended CdO conduction-band (CB) states, giving rise to a lower occupied E - and an upper unoccupied E + subband. In conclusion, the restructured CBs have much flatter dispersion, which also results in a much higher effective mass $m^{\star}_{e}$, hence it can also explain the much lower μ of CdO:TM films with high N.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Supplemental basis functions for the second transition row elements

It is noted that for molecular calculations, the basis sets presented by Huzinaga (1977) need to be augmented by (1) 5p functions to describe the 5s - 5p near degeneracy; (2) a diffuse 4d function to provide for a balanced description of the 5s2 4dn, 5s1 4d(n+1), and 4d(n+2) states of the atom; and (3) a set of 4f functions to correlate the 4d functions. Here, the diffuse 4d function is similar in function to the diffuse 3d function for the first transition row elements recommended by Hay (1977). A table is included giving the optimized values for the diffuse 4d, the 5p, and 4f (STO exponent) functions. The diffuse 4d function and the 5p functions are optimized at the SCF level on the basis of the 5s1 4d(n+1) state (except for Pd, which is optimized for the 4d10 state) and the 5s1 5p1 4dn state, respectively. The table also gives the energies and the atomic symmetries for each of the SCF calculations.

Walch, S. P.↗
NASA NTRS2018

Effect of Distributed Patch of Smooth Roughness Elements on Transition in a High-Speed Boundary Layer

Surface roughness is known to have a substantial impact on the aerothermodynamic loading of hypersonic vehicles, particularly via its influence on the laminar-turbulent transition process within the boundary layer. Numerical simulations are performed to investigate the effects of a distributed region of densely packed, smooth-shaped roughness elements on the laminar boundary layer over a 7-degree half-angle, circular cone for flow conditions corresponding to a selected trajectory point from the ascent phase of the HIFiRE-1 flight experiment. For peak-to-valley roughness heights of 50 percent or less in comparison with the thickness of the unperturbed boundary layer, the computations converge to a stationary flow, suggesting that the flow is globally stable. Analysis of convective instabilities in the wake of the roughness patch indicates two dominant families of unstable disturbances, namely, a high frequency mode that corresponds to Mack mode waves modified by the wake and a lower frequency mode that corresponds to shear layer instabilities associated with the streaks in the roughness wake. Even though the peak growth rate of the later mode is more than 35 percent greater than the peak growth rates of the Mack modes, the latter modes achieve higher amplification ratios, and hence, are likely to dominate the onset of transition, which is estimated to occur slightly later than that in the unperturbed, i.e., smooth surface boundary layer. Additional computations are performed to investigate the effects of various roughness patch configurations on a Mach 3.5 flat plate boundary layer, to help guide an upcoming experiment in the Mach 3.5 Supersonic Low Disturbance Tunnel at NASA Langley Research Center. In this case, the cumulative reinforcement of basic state distortion over the length of the roughness patch is predicted to yield a significantly earlier transition than that over a smooth plate or a plate with a shorter length roughness patch.

Meelan Choudhari↗
NASA NTRS1987

Hemispherical emissivity of V, Nb, Ta, Mo, and W from 300 to 1000 K

The hemispherical emissivities of five transition elements, V, Nb, Ta, Mo, and W, have been measured from 300 to 1000 K, complementing earlier higher-temperature results. These low-temperature data, which are similar, are fitted to a Drude model in which the room-temperature parameters have been obtained from optical measurements and the temperature dependence of the dc resistivity is used as input to calculate the temperature dependence of the emissivity. A frequency-dependent free-carrier relaxation rate is found to have a similar magnitude for all these elements. For temperatures larger than 1200 K the calculated emissivity is always greater than the measured value, indicating that the high-temperature interband features of transition elements are much weaker than those determined from room-temperature measurements.

Cheng, S. X.↗
DOE OSTI2022

Dual phase patterning during a congruent grain boundary phase transition in elemental copper

The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale patterning of a grain boundary by two alternating grain boundary phases with distinct atomic structures in elemental copper by atomic resolution imaging. The same grain boundary phases are found by computational grain boundary structure search indicating a first-order transformation. Finite temperature atomistic simulations reveal a congruent, diffusionless transition between these phases under ambient pressure. The patterning of the grain boundary at room temperature is dominated by the grain boundary phase junctions separating the phase segments. Our analysis suggests that the reduced mobility of the phase junctions at low temperatures kinetically limits the transformation, but repulsive elastic interactions between them and disconnections could additionally stabilize the pattern formation.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Electric dipole moment function of the X1 Sigma/+/ state of CO - Vibration-rotation matrix elements for transitions of gas laser and astrophysical interest

The electric dipole moment function of the ground electronic state of carbon monoxide has been determined by combining numerical solutions of the radial Schrodinger equation with absolute intensity data of vibration-rotation bands. The derived dipole moment function is used to calculate matrix elements of interest to stellar astronomy and of importance in the carbon monoxide laser.

Chackerian, C., Jr.↗
DOE OSTI2024

Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory

The interactions between the electronic magnetic moment and the nuclear spin moment, i.e., magnetic hyperfine (HF) interactions, play an important role in understanding electronic properties of magnetic systems and in realizing platforms for quantum information science applications. We investigate the HF interactions for atomic systems and small molecules, including Ti or Mn, by using Fermi–Löwdin orbital (FLO) based self-interaction corrected (SIC) density-functional theory. We calculate the Fermi contact (FC) and spin-dipole terms for the systems within the local density approximation (LDA) in the FLO-SIC method and compare them with the corresponding values without SIC within the LDA and generalized-gradient approximation (GGA), as well as experimental data. For the moderately heavy atomic systems (atomic number Z ≤ 25), we find that the mean absolute error of the FLO-SIC FC term is about 27 MHz (percentage error is 6.4%), while that of the LDA and GGA results is almost double that. Therefore, in this case, the FLO-SIC results are in better agreement with the experimental data. For the non-transition-metal molecules, the FLO-SIC FC term has the mean absolute error of 68 MHz, which is comparable to both the LDA and GGA results without SIC. For the seven transition-metal-based molecules, the FLO-SIC mean absolute error is 59 MHz, whereas the corresponding LDA and GGA errors are 101 and 82 MHz, respectively. Therefore, for the transition-metal-based molecules, the FLO-SIC FC term agrees better with experiment than the LDA and GGA results. We observe that the FC term from the FLO-SIC calculation is not necessarily larger than that from the LDA or GGA for all the considered systems due to the core spin polarization, in contrast to the expectation that SIC would increase the spin density near atomic nuclei, leading to larger FC terms.

Chemistry↗
NASA NTRS1990

Scattering of impact wave by a crack in composite plate

The surface responses due to impact load on an infinite uniaxial graphite/epoxy plate with and without delamination cracks are investigated both in time and frequency domain by using a hybrid method combining the finite element discretization of the near-field with boundary integral representation of the field outside a contour enclosing completely the crack. This combined method leads to a set of linear unsymmetric complex matrix equations which are solved to obtain the response in the frequency domain by biconjugate gradient method. The time domain response is then obtained by using an FFT. In order to capture the time-domain characteristics accurately, high order finite elements have been used. Also, both the six node singular elements and eight node transition elements are used around the crack tips to model the crack-tip singularity. It is shown that from the numerical results for surface responses both depth and length of this crack can be identified.

Ju, T. H.↗
NASA NTRS1992

Coupled 2D-3D finite element method for analysis of a skin panel with a discontinuous stiffener

This paper describes a computationally efficient analysis method which was used to predict detailed stress states in a typical composite compression panel with a discontinuous hat stiffener. A global-local approach was used. The global model incorporated both 2D shell and 3D brick elements connected by newly developed transition elements. Most of the panel was modeled with 2D elements, while 3D elements were employed to model the stiffener flange and the adjacent skin. Both linear and geometrically nonlinear analyses were performed on the global model. The effect of geometric nonlinearity induced by the eccentric load path due to the discontinuous hat stiffener was significant. The local model used a fine mesh of 3D brick elements to model the region at the end of the stiffener. Boundary conditions of the local 3D model were obtained by spline interpolation of the nodal displacements from the global analysis. Detailed in-plane and through-the-thickness stresses were calculated in the flange-skin interface near the end of the stiffener.

Wang, J. T.↗
NASA NTRS1993

Transition metals in superheat melts

A series of experiments with silicate melts doped with transition element oxides was carried out at atmospheric pressures of inert gas at temperatures exceeding liquidus. As predicted from the shape of fO2 buffer curves in T-fO2 diagrams the reducing conditions for a particular oxide-metal pair can be achieved through the T increase if the released oxygen is continuously removed. Experimental studies suggest that transition metals such as Cr or V behave as siderophile elements at temperatures exceeding liquidus temperatures if the system is not buffered by the presence of other oxide of more siderophile element. For example the presence of FeO prevents the reduction of Cr2O3. The sequence of decreasing siderophility of transition elements at superheat conditions (Mo, Ni, Fe, Cr) matches the decreasing degree of depletion of siderophile elements in mantle rocks as compared to chondrites.

Jakes, Petr↗
DOE OSTI2020

White dwarf pollution by hydrated planetary remnants: hydrogen and metals in WD J204713.76–125908.9

ABSTRACT WD J204713.76–125908.9 is a new addition to the small class of white dwarfs with helium-dominated photospheres that exhibit strong Balmer absorption lines and atmospheric metal pollution. The exceptional abundances of hydrogen observed in these stars may be the result of accretion of water-rich rocky bodies. We obtained far-ultraviolet and optical spectroscopy of WD J204713.76–125908.9 using the Cosmic Origin Spectrograph on-board the Hubble Space Telescope and X-shooter on the Very Large Telescope, and identify photospheric absorption lines of nine metals: C, O, Mg, Si, P, S, Ca, Fe, and Ni. The abundance ratios are consistent with the steady-state accretion of exo-planetesimal debris rich in the volatile elements carbon and oxygen, and the transitional element sulphur, by factors of 17, 2, and 4, respectively, compared to the bulk Earth. The parent body has a composition akin to Solar system carbonaceous chondrites, and the inferred minimum mass, 1.6 × 1020 g, is comparable to an asteroid 23 km in radius. We model the composition of the disrupted parent body, finding from our simulations a median water mass fraction of 8 per cent.

Hoskin, Matthew J.↗
DOE OSTI2021

Probing electronic structure in berkelium and californium via an electron microscopy nanosampling approach

Due to their rarity and radioactive nature, comparatively little is known about the actinides, particularly those with atomic numbers higher than that of plutonium, and their compounds. In this work, we describe how transmission electron microscopy can provide comprehensive, safe, and cost-effective characterization using only single nanogram amounts of highly-radioactive, solid compounds. Chlorides of the rare elements berkelium and californium are dropcast and then converted in situ to oxides using the electron beam. The f-band occupancies are probed using electron energy loss spectroscopy and an unexpectedly weak spin-orbit-coupling is identified for berkelium. In contrast, californium follows a jj coupling scheme. These results have important implications for the chemistries of these elements and solidify the status of californium as a transitional element in the actinide series.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Electrocatalyst for water electrolysis

A cathode is provided for electrolysis of water wherein the cathode material comprises a multi-principal element, transition metal dichalcogenide material that has four or more chemical elements and that is a single phase, solid solution. The pristine cathode material does not contain platinum as a principal (major) component. However, a cathode comprising a transition metal dichalcogenide having platinum (Pt) nanosized islands or precipitates disposed thereon is also provided.

Balema, Viktor↗
NASA NTRS2018

Element Abundance Ratios in the Quiet Sun Transition Region

Element abundance ratios of magnesium to neon (Mg/Ne) and neon to oxygen (Ne/O) in the transition region of the quiet Sun have been derived by re-assessing previously published data from the Coronal Diagnostic Spectrometer on board the Solar and Heliospheric Observatory in the light of new atomic data. The quiet Sun Mg/Ne ratio is important for assessing the effect of magnetic activity on the mechanism of the first ionization potential (FIP) effect, while the Ne/O ratio can be used to infer the solar photospheric abundance of neon, which cannot be measured directly. The average Mg/Ne ratio is found to be 0.52+/-0.11, which applies over the temperature region 0.2-0.7MK, and is consistent with the earlier study. The Ne/O ratio is, however, about 40%larger, taking the value 0.24+/-0.05 that applies to the temperature range 0.08-0.40MK. The increase is mostly due to changes in ionization and recombination rates that affect the equilibrium ionization balance. If the Ne/O ratio is interpreted as reflecting the photospheric ratio, then the photospheric neon abundance is 8.08+/-0.09 or 8.15+/-0.10 (on a logarithmic scale for which hydrogen is 12), according to whether the oxygen abundances of M.Asplund et al. or E.Caffau et al. are used. The updated photospheric neon abundance implies a Mg/Ne FIP bias for the quiet Sun of 1.6+/-0.6.

transition region↗