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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 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Zn precipitation and Li depletion in Zn implanted ZnO

Ion implantation of Zn substituting elements in ZnO has been shown to result in a dramatic Li depletion of several microns in hydrothermally grown ZnO. This has been ascribed to a burst of mobile Zn interstials. In this study, we seek to understand the reason behind this interstitial mediated transient enhanced diffusion in Li-containing ZnO samples after Zn implantation. ZnO wafers were implanted with Zn to two doses, 5 × 10{sup 15} cm{sup −2} and 1 × 10{sup 17} cm{sup −2}. Secondary ion mass spectrometry was carried out to profile the Li depletion depth for different annealing temperatures between 600 and 800 °C. The 800 °C annealing had the most significant Li depletion of close to 60 μm. Transmission electron microscopy (TEM) was carried out in selected samples to identify the reason behind the Li depletion. In particular, TEM investigations of samples annealed at 750 °C show significant Zn precipitation just below the depth of the projected range of the implanted ions. We propose that the Zn precipitation is indicative of Zn supersaturation. Both the Li depletion and Zn precipitation are competing synchronous processes aimed at reducing the excess Zn interstitials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Local cation ordering in compositionally complex Ruddlesden–Popper n = 1 oxides

The Ruddlesden–Popper (RP) layered perovskite structure is of great interest due to its inherent tunability, and the emergence and growth of the compositionally complex oxide (CCO) concept endows the RP family with further possibilities. Here, a comprehensive assessment of thermodynamic stabilization, local order/disorder, and lattice distortion was performed in the first two reported examples of lanthanum-deficient La n+1 B n O 3n+1 (n = 1, B = Mg, Co, Ni, Cu, Zn) obtained via various processing conditions. Chemical short-range order (CSRO) at the B-site and the controllable excess interstitial oxygen (δ) in RP-CCOs are uncovered by neutron pair distribution function analysis. Reverse Monte Carlo analysis of the data, Metropolis Monte Carlo simulations, and extended x-ray absorption fine structure analysis implies a modest degree of magnetic element segregation on the local scale. Further, ab initio molecular dynamics simulations results obtained from special quasirandom structure disagree with experimentally observed CSRO but confirm Jahn–Teller distortion of CuO 6 octahedra. These findings highlight potential opportunities to control local order/disorder and excess interstitial oxygen in layered RP-CCOs and demonstrate a high degree of freedom for tailoring application-specific properties. They also suggest a need for expansion of theoretical and data modeling approaches in order to meet the innate challenges of CCO and related high-entropy phases.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dynamical defects in a two-dimensional Wigner crystal: Self-doping and kinetic magnetism

We study the quantum dynamics of interstitials and vacancies in a two-dimensional Wigner crystal (WC) using a semi-classical instanton method that is asymptotically exact at low density, i.e., in the r s → ∞ limit. Here, the dynamics of these point defects mediates magnetism with much higher energy scales than the exchange energies of the pure WC. Via exact diagonalization of the derived effective Hamiltonians in the single-defect sectors, we find the dynamical corrections to the defect energies. The resulting expression for the interstitial (vacancy) energy extrapolates to 0 at r s = r mit ≈ 70 (r s ≈ 30), suggestive of a self-doping instability to a partially melted WC for some range of r s below r mit . We thus propose a “metallic electron crystal” phase of the two-dimensional electron gas at intermediate densities between a low density insulating WC and a high density Fermi fluid.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Cr interactions with He and vacancies in dilute Fe-Cr alloys from first principles

We have performed density functional theory calculations to study the effect of Cr in the formation of He-vacancy (He{sub n}V{sub m}) clusters in a dilute Fe-Cr system. We find a significant repulsive interaction between Cr and He at neighboring tetrahedral sites. The octahedral He close to Cr becomes unstable falling to a nearby tetrahedral site, unlike in pure systems. We note a slight electronic interaction between an interstitial He and the metal atoms, stronger with Cr and responsible of their repulsion. The effect of a Cr atom in the formation of He{sub n}V{sub m} clusters is small except for cases with high He-to-vacancy (n/m) ratio. In systems with multiple Cr atoms we find that, while interstitial He always repels Cr, a vacancy or a substitutional He may screen the ferromagnetic Cr coupling and promote their clustering around them. Two different behavior regimes may therefore be suggested. When the n/m ratio is close to 1 or lower the Cr atoms seem to be attracted to the He{sub n}V{sub m} cluster while when the n/m ratio is greater than 1 the Cr atoms are in general repelled from it. Concerning diffusion, the energy barrier for a tetrahedral He to hop toward a neighboring position of Cr is found to be twice as large as its migration barrier in pure Fe (0.12 vs 0.06 eV). On the other hand, the diffusion of a substitutional He via the dissociative mechanism has a slightly higher dissociation barrier for first nearest neighbor sites of a Cr atom. For the vacancy mechanism we find similar diffusion properties in dilute Fe-Cr systems and in pure Fe except a slightly lower barrier close to Cr that may induce small trapping effects at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Epitaxial Fe3-xTixO4 films from magnetite to ulvöspinel by pulsed laser deposition

Epitaxial films along the Fe3-xTixO4 (titanomagnetite) compositional series from pure end-members magnetite (Fe3O4) to ulvöspinel (Fe2TiO4) were successfully grown by pulsed laser deposition on MgO(100) substrates. Spectroscopic characterization including high resolution x-ray diffraction, x-ray photoelectron spectroscopy, and synchrotron-based x-ray absorption and magnetic circular dichroism consistently shows that Ti(IV) substitutes for Fe(III) in the inverse spinel lattice with a proportional increase in lattice Fe(II) concentration. No evidence of Ti interstitials, spinodal decomposition, or secondary phases was found in the bulk of the grown films. At the uppermost few nanometers of the Ti-bearing film surfaces, evidence suggests that Fe(II) is susceptible to facile oxidation, and that an associated lower Fe/Ti ratio in this region is consistent with surface compositional incompleteness or alteration to a titanomaghemite-like composition and structure. The surface of these films nonetheless appear to remain highly ordered and commensurate with the underlying structure despite facile oxidation, a surface condition that is found to be reversible to some extent by heating in low oxygen environments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Ab initio prediction of FeCr sigma (001)/FCC Fe(111) interfacial energy: Effect of interfacial doping of C, B, and N

Interfacial energy plays a crucial role for high-temperature material systems in determining their microstructure evolution and mechanical properties. Optimizing the interfacial energy through doping can improve the stability, performance, and overall functionality of these materials. Here, the present study delivers theoretical investigation on the sigma FeCr (001)//FCC Fe (111) interfacial energy using ab initio methods, focusing on the implications of interfacial doping with important interstitial elements carbon (C), boron (B), and nitrogen (N). The calculated interfacial energy without doping is 0.183J/m 2 . Upon doping, notable reductions in interfacial energy were observed. Doping with B decreased the interfacial energy to 0.046J/m 2 , with single C doping to 0.126J/m 2 , with two C doping to 0.098J/m 2 , and with a single N doping to 0.071J/m 2 . These findings not only shed light on the atomistic origin for the effect of stabilizing the microstructure of stainless steel at elevated temperatures by interstitial doping, but also present a systematic, thorough ab initio approach to predict interfacial doping properties and guide alloy design to enhance the performance and stability.

FeCr sigma phase↗
DOE OSTI2016

Bismuth incorporation into gallium phosphide

Gallium phosphide bismide (GaP1-xBix) epilayers with bismuth fractions from 0.9% to 3.2%, as calculated from lattice parameter measurements, were studied with Rutherford backscattering spectrometry (RBS) to directly measure bismuth incorporation. The total bismuth fractions found by RBS were higher than expected from the lattice parameter calculations. Furthermore, in one analyzed sample grown by molecular beam epitaxy at 300 degrees C, 55% of incorporated bismuth was found to occupy interstitial sites. We discuss implications of this high interstitial incorporation fraction and its possible relationship to x-ray diffraction and photoluminescence measurements of GaP0.99Bi0.01.

14 SOLAR ENERGY↗
DOE OSTI2018

The Structure of Radiative Tunnel Recombination Sites in Emulsion Microcrystals of AgBr(I)

To identify the structure of emissive tunnel recombination sites in the emulsion microcrystals of silver bromide AgBr(I) with iodine contaminations and to determine the role of an emulsion medium in their formation, the temperature dependence of the luminescence spectra in the range from 77 to 120 K, the kinetics of the growth of the maximum luminescence intensity value at λ ≈ 560 nm, and the luminescence flash spectrum stimulated by the infrared light are investigated. Two types of the AgBr{sub 1–} {sub x}(I{sub x}) (x = 0.03) microcrystals—namely, obtained in an aqueous solution and on a gelatin substrate—are used in the studies. It is established that the emissive tunnel recombination sites with a luminescence maximum at λ ≈ 560 nm in AgBr{sub 1–} {sub x}(I{sub x}) (x = 0.03) are the {(I_a"-I_a"-)Ag_i"+} donor–acceptor complexes with the I{sub a}{sup -} iodine ions located in neighbor anionic sites of the AgBr(I) crystal lattice, next to which the Ag{sub i}{sup +} interstitial silver ion is positioned. With an increase in the temperature, the {(I_a"-I_a"-)Ag_i"+} sites undergo structural transformation into the {(I_a"-I_a"-)Ag_i_n"+} sites, where n = 2, 3, …. Moreover, the {(I_a"-I_a"-)Ag_i_n"+} sites (n = 2) after the capture of an electron and hole also provide the tunnel recombination with a luminescence maximum at λ ≈ 720 nm. The influence of an emulsion medium consists in that gelatin interacts with the surface electron-localization sites, i.e., the interstitial silver ions Ag{sub in}{sup +}, n = 1, 2, and forms the complexes {Ag_i_n"0 G"+} (n = 1, 2) with them. The latter are deeper electron traps with a small capture cross section as compared to the Ag{sub in}{sup +} sites (n = 1, 2) and that manifest themselves in that the kinetics of the luminescence growth in AgBr(I) to a stationary level at λ ≈ 560 nm is characterized by the presence of “flash firing.” At the same time, the luminescence flash stimulated by IR light, for which the Ag{sub in}{sup +}(n = 1, 2) electron-localization sites are responsible, is absent. It is supposed that the electrons localized on the {Ag_i_n"+G"+} complexes (n = 2) retain the capability for emissive tunnel recombination with holes localized on paired iodine sites with a luminescence maximum at λ ≈ 750 nm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structure of Nd{sub 5}Mo{sub 3}O{sub 16+δ} Single Crystals Doped with Tungsten

The structure of tungsten-doped Nd{sub 5}Mo{sub 3}O{sub 16+δ} single crystals has been investigated by X-ray diffraction analysis, energy-dispersive X-ray spectroscopy (EDXS) microanalysis, and extended X-ray absorption fine-structure (EXAFS) spectroscopy. Tungsten atom, which partially replaces molybdenum atoms in the structure, is found to be located close (at a distance of 0.57 Å) to the Mo atom site. The interstitial oxygen atom О3 shifts from the crystallographic site with coordinates (0.5, 0.5, 0) to the site with coordinates (0.43, 0.48, 0.04) and complements the tungsten coordination to octahedral. The decrease in the unit-cell parameter and conductivity with an increase in the tungsten concentration in the sample is shown to be related to the fact that the interstitial oxygen atom О3 (responsible for conductivity) is in the coordination environment of tungsten atom.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Statistical derivation of basic equations of diffusional kinetics in alloys with application to the description of diffusion of carbon in austenite

Basic equations of diffusional kinetics in alloys are statistically derived using the master equation approach. To describe diffusional transformations in substitution alloys, we derive the 'quasi-equilibrium' kinetic equation that generalizes its earlier versions by taking possible 'interaction renormalization' effects into account. For the interstitial alloys Me-X, we derive an explicit expression for the diffusivity D of an interstitial atom X. This expression notably differs from those used in previous phenomenological treatments. This microscopic expression for D is applied to describe the diffusion of carbon in austenite based on some simple models of carbon-carbon interaction. The results obtained enable us to make certain conclusions about the real form of these interactions and about the scale of the 'transition state entropy' for diffusion of carbon in austenite.

36 MATERIALS SCIENCE↗
DOE OSTI2013

The influence of defects on magnetic properties of fcc-Pu

The influence of vacancies and interstitial atoms on magnetism in Pu is considered in the framework of the density functional theory. The crystal structure relaxation arising due to various types of defects is calculated using the molecular dynamics method with a modified embedded atom model. The local density approximation with explicit inclusion of Coulomb and spin-orbit interactions is applied in matrix invariant form to describe correlation effects in Pu with these types of defects. The calculations show that both vacancies and interstitials give rise to local moments in the f-shell of Pu in good agreement with experimental data for aged Pu. Magnetism appears due to the destruction of a delicate balance between spin-orbit and exchange interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Dynamics and Stability of Subsonic Crowdion Clusters in 2D Morse Crystal

Recently, the concept of supersonic N-crowdions was offered. In molecular dynamics simulations, they can be excited by initial kick of N neighboring atoms located in one close-packed atomic row along this row. In the present study, in 2D Morse crystal, we apply initial kick to M neighboring atoms located in neighboring close-packed atomic rows along these rows. This way, we initiate crowdion clusters called subsonic M-crowdions. It is well known that static 1-crowdion in 2D Morse lattice is unstable; as a result, the interstitial atom leaves the close-packed atomic row and becomes immobile. However, we show that 1-crowdion moving with sufficiently large subsonic velocity remains in the close-packed atomic row. Crowdion clusters with M equal to or greater than 2 appear to be stable even at rest, with growing M transforming into prismatic dislocation loops. It is important to note that stable subsonic M-crowdions (M > 1) remain mobile and they can carry interstitial atoms over long distances.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

DLTS Investigation of the Energy Spectrum of Si:Mg Crystals

Electrically active centers in n-type magnesium-doped silicon crystals are studied by deep-level transient spectroscopy (DLTS). Magnesium is introduced by diffusion from a metal film on the surface at 1100°C. It is found that two levels with a similar concentration of ~6 × 10{sup 14} cm{sup –3} dominate in the DLTS spectrum; the value approximately corresponds to the interstitial magnesium (Mg{sub i}) concentration expected from diffusion conditions and published data on the Hall effect. The dependence of the electron emission rate from these levels on the electric-field strength agrees qualitatively with the Poole–Frenkel effect, which indicates the donor nature of both levels, although the absolute value of the effect differs from theoretical value. The activation energies of these levels found by the extrapolation of emission rates measured at various temperatures to zero field are 112 and 252 meV, which coincides within the accuracy with energies of ground states of the first and second donor levels of Mg determined previously from optical absorption. Thus, it is shown that when using high-quality initial material and the selected diffusion mode, interstitial magnesium atoms are the dominant centers with levels in the upper half of the band gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electron Transfer between Different Lanthanide Centers in BaF{sub 2} Crystals—Part II: Transfer Mechanisms

Processes of photo-induced electron transfer from a bivalent acceptor lanthanide (Eu, Sm, and Yb) onto a trivalent donor lanthanide (Nd, Sm, Dy, Tm, and Yb) and the inverse thermally activated transfer are studied in barium fluoride crystals. At room temperature, photoinduced electron transfer is accompanied by oncoming displacement of the interstitial charge-compensating fluoride ion. On photoquenching at low temperatures, a bivalent donor lanthanide remains next to the interstitial fluoride ion, which causes a redshift of its 4f–5d absorption bands. The shift increases as the lanthanide size decreases (as in the series Nd, Sm, Dy, Tm, and Yb). A detailed analysis of the mechanisms of photo and thermal electron transfers between the different lanthanide centers in BaF{sub 2} crystals is provided.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Defecton Contribution to the High-Temperature Superconductivity of Hydrides

Formation of high-temperature superconducting phases of some hydrides requires high pressure (several hundred gigapascals), which causes lattice compression and, correspondingly, exponential increase in the probability of hydrogen-atom tunneling between equivalent interstitial sites. At low temperatures, vacancies in the hydrogen sublattice (occupied under stoichiometric conditions) and hydrogen atoms in the interstitial sublattice (absolutely vacant under stoichiometric conditions) are quantum defects (defectons). The defecton contribution to the superconductivity of hydrides has been estimated. It is shown that this contribution can be large both for free defectons and defectons clusterized with formation of two-level systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗