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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Equilibrium compositional distribution in freestanding ternary semiconductor quantum dots: The case of In x Ga 1-x As

Here, we report the findings of a systematic computational study that addresses the effects of surface segregation on the atomic distribution at equilibrium of constituent group-III atoms in freestanding ternary semiconductor In x Ga 1-x As nanocrystals. Our analysis is based on density functional theory calculations in conjunction with Monte Carlo simulations of the freestanding nanocrystals using a DFT-re-parameterized valence force field description of interatomic interactions. We have determined the equilibrium concentration profiles as a function of nanocrystal size (d), composition (x), and temperature (T). The ranges of d, x, and T are explored and demonstrate surface segregation and phase separation that leads to different extents of alloying in the nanocrystal core and in the near-surface regions. We find that formation of core/shell-like quantum dots characterized by an In-deficient core and an In-rich shell with a diffuse interface is favored at equilibrium. The analysis elucidates the relationship between the constituent species distribution in the nanocrystal and the parameters that can be tuned experimentally to design synthesis routes for tailoring the properties of ternary quantum dots.

solar (photovoltaic), charge transport, materials ↗
DOE OSTI2012

Oxygen incorporation in homoepitaxial N-polar GaN grown by radio frequency-plasma assisted molecular beam epitaxy: Mitigation and modeling

We have investigated the effect of gallium deposition and desorption cycles and ultrathin (15 A) AlN layers on the oxygen impurity concentrations in homoepitaxial N-polar GaN layers. Secondary ion mass spectroscopy (SIMS) indicates that three Ga deposition and desorption cycles reduce the total oxygen by 70%-80%, while ten cycles reduces the total oxygen by more than 90%. We present a model of surface segregation and incorporation which accurately captures the distribution of oxygen in these layers. By fitting the model to the SIMS data, we are able to determine the fraction of an oxygen layer adsorbed on a GaN surface which segregates upon initiation of epitaxial GaN growth. Under the conditions investigated, we find this fraction to be 80%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Modeling boron profiles in silicon after pulsed excimer laser annealing

In this work, we investigated four possible mechanisms which were candidates to explain the shape of boron profiles after ion implantation and melting excimer laser annealing in silicon. A laser with a wavelength of 308 nm and a pulse duration of {approx}180 ns was used. To simulate this process, an existing model for the temperature and phase evolution was complemented with equations for the migration of dopants. Outdiffusion, thermodiffusion, segregation, and adsorption were investigated as possible mechanisms. As a result, we found that outdiffusion and segregation can be excluded as major mechanisms. Thermodiffusion as well as adsorption could both reproduce the build-up at low melt depths, but only adsorption the one at deeper melt depths. In both cases, ion beam mixing during SIMS measurement had to be taken into account to reproduce the measured profiles.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Microsegregation effects on the thermal conductivity of silicon-germanium alloys

A silicon-germanium (SiGe) alloy is a promising candidate for thermoelectric materials; while it shows a significantly reduced thermal conductivity (κ) as compared to pure Si and Ge, the κ values obtained from previous experiments and computations tend to be widely scattered. We present here a computational analysis of thermal transport in SiGe, particularly the effects of the local segregation (microsegregation) of alloying elements. Our nonequilibrium molecular dynamics simulations confirm the strong dependence of κ on the Si:Ge ratio and the occurrence of the minimum κ around Si{sub 0.8}Ge{sub 0.2}, consistent with existing experimental observations. Moreover, our study clearly demonstrates that the κ of Si{sub 0.8}Ge{sub 0.2} increases substantially and monotonically as Ge atoms undergo segregation; that is, the magnitude of alloy scattering is found to be sensitive to homogeneity in the distribution of alloying elements. Nonequilibrium Green's function analysis also shows that such microsegregation enhances phonon transmission due to the reduced number of scattering centers. The findings highlight that distribution homogeneity, along with composition, can be a critical factor in determining the κ of SiGe alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Similarity of Stranski-Krastanow growth of Ge/Si and SiGe/Si (001)

This study investigates the onset of islanding (Stranski-Krastanow transition) in strained pure germanium (Ge) and dilute silicon-germanium (SiGe) alloy layers grown by chemical vapour deposition on Si(001) substrates. Integration of compositional profiles is compared to a novel method for quantification of X-ray maps acquired in cross-sectional scanning transmission electron microscopy, together with simulations of surface segregation of Ge. We show that Si{sub 1−x}Ge{sub x} alloys for germanium concentrations x ≤ 0.27 grow two-dimensionally and stay flat up to considerable layer thicknesses, while layers with concentrations in the range 0.28 < x ≤ 1 form islands after deposition of ∼3.0/x monolayers (=quarter unit cells in the diamond lattice, ML). The uncertainty in the amount of deposited material for pure Ge is ±(0.2–0.3) ML. Modelling shows that of the amount of germanium deposited, 0.7 ML segregate towards the free surface so that only ∼2.3/x ML are directly incorporated in the layer within a few nanometres, in good agreement with our measurements. For pure Ge (x = 1), this thickness is smaller than most values quoted in the literature, which we attribute to the high sensitivity of our method to fractional monolayer changes in the effective chemical width of such thin layers.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Study of the interaction of solutes with Σ5 (013) tilt grain boundaries in iron using density-functional theory

Substitutional alloying elements significantly affect the recrystallization and austenite-ferrite phase transformation rates in steels. The atomistic mechanisms of their interaction with the interfaces are still largely unexplored. Using density functional theory, we determine the segregation energies between commonly used alloying elements and the Σ5 (013) tilt grain boundary in bcc iron. We find a strong solute-grain boundary interaction for Nb, Mo, and Ti that is consistent with experimental observations of the effects of these alloying elements on delaying recrystallization and the austenite-to-ferrite transformation in low-carbon steels. In addition, we compute the solute-solute interactions as a function of solute pair distance in the grain boundary, which suggest co-segregation for these large solutes at intermediate distances in striking contrast to the bulk.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Role of W and Mn for reliable 1X nanometer-node ultra-large-scale integration Cu interconnects proved by atom probe tomography

We used atom probe tomography (APT) to study the use of a Cu(Mn) as a seed layer of Cu, and a Co(W) single-layer as reliable Cu diffusion barriers for future interconnects in ultra-large-scale integration. The use of Co(W) layer enhances adhesion of Cu to prevent electromigration and stress-induced voiding failures. The use of Cu(Mn) as seed layer may enhance the diffusion barrier performance of Co(W) by stuffing the Cu diffusion pass with Mn. APT was used to visualize the distribution of W and Mn in three dimensions with sub-nanometer resolution. W was found to segregate at the grain boundaries of Co, which prevents diffusion of Cu via the grain boundaries. Mn was found to diffuse from the Cu(Mn) layer to Co(W) layer and selectively segregate at the Co(W) grain boundaries with W, reinforcing the barrier properties of Co(W) layer. Hence, a Co(W) barrier coupled with a Cu(Mn) seed layer can form a sufficient diffusion barrier with film that is less than 2.0-nm-thick. The diffusion barrier behavior was preserved following a 1-h annealing at 400 °C. The underlayer of the Cu interconnects requires a large adhesion strength with the Cu, as well as low electrical resistivity. The use of Co(W) has previously been shown to satisfy these requirements, and addition of Mn is not expected to deteriorate these properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quantification of ordering at a solid-liquid interface using plasmon electron energy loss spectroscopy

We present an in situ electron energy loss spectroscopy (EELS) study of ordering of liquid Al at various Al-Al{sub 2}O{sub 3} interfaces. This technique utilizes precise measurements of the shifts in bulk plasmon resonance and their sensitivity to the valence electron density. Plasmon EELS combined with high resolution transmission electron microscopy provides information regarding the chemical composition in liquid Al at Al-Al{sub 2}O{sub 3} interfaces. Preferential oxygen segregation to the (0006) Al{sub 2}O{sub 3} plane was verified, and the (101{sup ¯}2) Al{sub 2}O{sub 3} plane was found to contain the lowest amount of segregated species.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Oxidation state and interfacial effects on oxygen vacancies in tantalum pentoxide

First-principles density-functional theory calculations are used to study the atomistic structure, structural energetics, and electron density near the O monovacancy (V{sub O}{sup n}; n = 0,1+,2+) in both bulk, amorphous tantalum pentoxide (a-Ta{sub 2}O{sub 5}), and also at vacuum and metallic Ta interfaces. We calculate multivariate vacancy formation energies to evaluate stability as a function of oxidation state, distance from interface plane, and Fermi energy. V{sub O}{sup n} of all oxidation states preferentially segregates at both Ta and vacuum interfaces, where the metallic interface exhibits global formation energy minima. In a-Ta{sub 2}O{sub 5}, V{sub O}{sup 0} is characterized by structural contraction and electron density localization, while V{sub O}{sup 2+} promotes structural expansion and is depleted of electron density. In contrast, interfacial V{sub O}{sup 0} and V{sub O}{sup 2+} show nearly indistinguishable ionic and electronic signatures indicative of a reduced V{sub O} center. Interfacial V{sub O}{sup 2+} extracts electron density from metallic Ta, indicating that V{sub O}{sup 2+} is spontaneously reduced at the expense of the metal. This oxidation/reduction behavior suggests careful selection and processing of both oxide layer and metal electrodes for engineering memristor device operation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Melting behaviour of gold-platinum nanoalloy clusters by molecular dynamics simulations

The melting behavior of bimetallic gold-platinum nanoclusters is studied by applying Brownian-type isothermal molecular dynamics (MD) simulation, a program modified from the cubic coupling scheme (CCS). The process begins with the ground-state structures obtained from global minimum search algorithm and proceeds with the investigation of the effect of temperature on the thermal properties of gold-platinum nanoalloy clusters. N-body Gupta potential has been employed in order to account for the interactions between gold and platinum atoms. The ground states of the nanoalloy clusters, which are core-shell segregated, are heated until they become thermally segregated. The detailed melting mechanism of the nanoalloy clusters is studied via this approach to provide insight into the thermal stability of the nanoalloy clusters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

High quality, giant crystalline-Ge stripes on insulating substrate by rapid-thermal-annealing of Sn-doped amorphous-Ge in solid-liquid coexisting region

Formation of large-grain (≥30 μm) Ge crystals on insulating substrates is strongly desired to achieve high-speed thin-film transistors. For this purpose, we propose the methods of Sn-doping into amorphous-Ge combined with rapid-thermal-annealing (RTA) in the solid-liquid coexisting temperature region for the Ge-Sn alloy system. The densities of micro-crystal-nuclei formed in this temperature region become low by tuning the RTA temperature close to the liquidus curve, which enhances the lateral growth of GeSn. Thanks to the very small segregation coefficient of Sn, almost all Sn atoms segregate toward edges of the stripes during growth. Agglomeration of GeSn degrades the surface morphologies; however, it is significantly improved by lowering the initial Sn concentration. As a result, pure Ge with large crystal grains (∼40 μm) with smooth surface are obtained by optimizing the initial Sn concentration as low as 3 ∼ 5%. Lateral growth lengths are further increased through decreasing the number of nuclei in stripes by narrowing stripe width. In this way, high-crystallinity giant Ge crystals (∼200 μm) are obtained for the stripe width of 3 μm. This “Si-seed free” technique for formation of large-grain pure Ge crystals is very useful to realize high-performance thin-film devices on insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Study of Pb-doped Ge{sub 2}Sb{sub 2}Te{sub 5} in crystalline phase using first principle calculations

To improve the phase change characteristics of Ge{sub 2}Sb{sub 2}Te{sub 5} (GST), doping is used as one of the effective methods. 4.4 atomic % of Pb doped GST has been studied using first principle calculations. No effect of doping on Te-Ge and Te-Sb bond length has been observed, but the Te-Te bond gets shrink with Pb doping. Due to which the Sb{sub 2}Te{sub 3} segregates as a second phase, with increased doping concentration of Pb in GST alloy. Using such type of calculation, we can calculate the desirable concentration of dopant atoms to prepare the desired material. We can control any segregation in required material with pre-theoretical calculations. The metallic nature of Pd doped GST has been discussed with band structure plots. The metallic character of alloys calculated as in this paper will be helpful to understand the tuning of conductivity of phase change materials, which helps to enhance the phase change properties.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Controlling compositional homogeneity and crystalline orientation in Bi 0.8 Sb 0.2 thermoelectric thin films [Control of composition and crystallinity in Bi 0.8 Sb 0.2 thermoelectric thin films].

Controlling alloy composition, crystalline quality, and crystal orientation is necessary to achieve high thermoelectric performance in Bi 1-x Sb x thin films. These microstructural attributes are demonstrated in this letter via co-sputter deposition of Bi and Sb metals on Si/SiO 2 substrates followed by ex-situ post anneals ranging from 200 – 300 °C in forming gas with rapid cooling to achieve orientation along the trigonal axis. We show with cross-sectional transmission electron microscopy and energy-dispersive X-ray spectrometry that 50 – 95% of the Sb segregates at the surface upon exposure to air during transfer. This then forms a nanocrystalline Sb 2 O 3 layer upon annealing, leaving the bulk of the film primarily Bi metal which is a poor thermoelectric material. We demonstrate a SiN capping technique to eliminate Sb segregation and preserve a uniform composition throughout the thickness of the film. Given that the Bi 1-x Sb x solid solution melting point depends on the Sb content, the SiN cap allows one to carefully approach but not exceed the melting point during annealing. This leads to the strong orientation along the trigonal axis and high crystalline quality desired for thermoelectric applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Nd:AlN polycrystalline ceramics: A candidate media for tunable, high energy, near IR lasers

We present processing and characterization of Nd-doped aluminum nitride (Nd:AlN) polycrystalline ceramics. We compare ceramics with significant segregation of Nd to those exhibiting minimal segregation. Spatially resolved photoluminescence maps reveal a strong correlation between homogeneous Nd doping and spatially homogeneous light emission. The spectroscopically resolved light emission lines show excellent agreement with the expected Nd electronic transitions. Notably, the lines are significantly broadened, producing near IR emission (~1077 nm) with a remarkable ~100 nm bandwidth at room temperature. We attribute the broadened lines to a combination of effects: multiple Nd-sites, anisotropy of AlN and phonon broadening. These broadened, overlapping lines in a media with excellent thermal conductivity have potential for Nd-based, tunable lasers with high average power.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nanoscale organization in the fluorinated room temperature ionic liquid: Tetraethyl ammonium (trifluoromethanesulfonyl)(nonafluorobutylsulfonyl)imide

Fluorinated Room Temperature Ionic Liquids (FRTILs) are a branch of ionic liquids that is the object of growing interest for a wide range of potential applications, due to the synergic combination of specifically ionic features and those properties that stem from fluorous tails. So far limited experimental work exists on the micro- and mesoscopic structural organization in this class of compounds. Such a work is however necessary to fully understand morphological details at atomistic level that would have strong implications in terms of bulk properties. In this work, we use the synergy between X-ray and neutron scattering together with molecular dynamics simulations to access structural details of a technologically relevant FRTIL that is characterised by an anion bearing a long enough fluorinated tail to develop specific morphological features. In particular, we find the first experimental evidence that in FRTILs bearing an asymmetric bis(perfluoroalkyl)sulfonyl-imide anion, fluorous side chains tend to be spatially segregated into nm-scale spatial heterogeneities. This feature together with the well-established micro-segregation of side alkyl chains in conventional RTILs leads to the concept of triphilic ILs, whose technological applications are yet to be fully developed.

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

Molecular dynamics studies of fundamental bulk properties of palladium hydrides for hydrogen storage

Solid-state hydrogen storage materials undergo complex phase transformations whose behavior are collectively determined by thermodynamic (e.g., Gibbs free energy), mechanical (e.g., lattice and elastic constants), and mass transport (e.g., diffusivity) properties. These properties depend on the reaction conditions and evolve continuously during (de)hydrogenation. Thus, they are difficult to measure in experiments. Because of this, past progress to improve solid-state hydrogen storage materials has been prolonged. Using PdH x as a representative example for interstitial metal hydride, we have recently applied molecular dynamics simulations to quantify hydrogen diffusion in the entire reaction space of temperature and composition. In this paper, we have further applied molecular dynamics simulations to obtain well-converged expressions for lattice constants, Gibbs free energies, and elastic constants of PdH x at various stages of the reaction. Finally, our studies confirm significant dependence of elastic constants on temperature and composition. Specifically, a new dynamic effect of hydrogen diffusion on elastic constants is discovered and discussed.

08 HYDROGEN↗