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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Solid-state chemistry route for supported tungsten and tungsten carbide nanoparticles

Nanoparticles of tungsten and tungsten carbide have been prepared using solid-state chemistry methods. After the vapor phase impregnation of a tungsten hexachloride precursor on a carbon support, a temperature-programmed reduction/carburization was performed. Several parameters were investigated and the evolution of obtained samples was followed by XRD and TEM. The optimization of the reaction parameters led to the preparation of W, W{sub 2}C and WC particles well dispersed on the support. WC phase however could not be obtained alone with less than 10 nm mean size. This could be explained by the carburization mechanism and the carbon diffusion on the support. - Graphical abstract: Bright field picture of carbon-supported WC nanoparticles dispersed on the surface of the sample 1223 K in 10% CH{sub 4}/90% H{sub 2}. Highlights: Black-Right-Pointing-Pointer We aimed at the preparation of supported nanoparticulate tungsten derivatives. Black-Right-Pointing-Pointer Several parameters were investigated. Black-Right-Pointing-Pointer The evolution of obtained samples was followed by XRD and TEM. Black-Right-Pointing-Pointer The optimal preparation led to W, W{sub 2}C and WC particles dispersed on the support.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Luminescence properties of a blue-emitting phosphor: (Sr{sub 1−x}Eu{sub x})Si{sub 9}Al{sub 19}ON{sub 31} (0<x≤1)

Blue-emitting Sr{sub 1−x}Eu{sub x}Si{sub 9}Al{sub 19}ON{sub 31} phosphors were synthesized at 1800 °C for 2 h under 1 MPa N{sub 2} by using the gas-pressure sintering method (GPS). The microstructure, photoluminescence (PL) properties of the prepared phosphors were investigated. Under the 290 nm excitation, broad PL emission bands with peak positions at 448–490 nm were detected. The concentration quenching was not observed owing to the large distance betweenEu{sup 2+} ions that made the nonradiative energy transfer between neighboring Eu{sup 2+} ions difficult. The blue phosphor generally showed a small thermal quenching at low Eu{sup 2+} concentrations. The absorption and external quantum efficiency of the synthesized Sr{sub 0.5}Eu{sub 0.5}Si{sub 9}Al{sub 19}ON{sub 31} were 85% and 62% upon the 365 nm excitation, respectively. The interesting PL results indicate that Sr{sub 1−x}Eu{sub x}Si{sub 9}Al{sub 19}ON{sub 31} has great potentials as a blue phosphor for white LEDs applications. - Graphical abstract: Sr{sub 0.7}Eu{sub 0.3}Si{sub 9}Al{sub 19}ON{sub 31} gives blue-emitting at 471 nm. Excitation spectrum is composed of five bands in the range of 250–450 nm, which are matching well with emission wavelength of UV LEDs. Display Omitted - Highlights: • Blue-emitting Sr{sub 1−x}Eu{sub x}Si{sub 9}Al{sub 19}ON{sub 31} phosphors were synthesized by gas-pressure sintering method. • The concentration quenching was not observed in this phosphor. • This blue phosphor generally showed a small thermal quenching at low Eu{sup 2+} concentrations. • The absorption and external quantum efficiency of the synthesized Sr{sub 0.5}Eu{sub 0.5}Si{sub 9}Al{sub 19}ON{sub 31} were 85% and 62% upon the 365 nm excitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Structural study of Ca{sub 2}Gd{sub 2}Ge{sub 2}O{sub 9} and optical spectroscopy of the Eu{sup 3+} dopant ion

The new rare earth-based germanate compound Ca{sub 2}Gd{sub 2}Ge{sub 2}O{sub 9} (orthorhombic (Pnma) crystal structure), has been characterized and investigated for the first time, using synchrotron powder X-ray diffraction. From Rietveld refinement calculations on the collected powder pattern we observe an inhomogeneous distribution of the two available cationic sites by Gd{sup 3+} and Ca{sup 2+} ions. In particular, the former prefers the occupation (67.5%) of the site with 8-fold coordination. In addition, we observed a not negligible degree of distortion of the Ge{sub 2}O{sub 7}{sup 6−} unit. Finally, luminescence spectra and decay curves of Eu{sup 3+} doped Ca{sub 2}Gd{sub 2}Ge{sub 2}O{sub 9} were measured and analysed taking into account the structural features of the host. The results reveal that this material shows strong red luminescence upon excitation in the region where blue LEDs emit (470 nm). - Graphical abstract: The structural study on Ca{sub 2}Gd{sub 2}Ge{sub 2}O{sub 9} exploiting synchrotron X-ray diffraction, allows us to determine the detailed geometry of the metal coordination polyhedra, which is closely related to the emission luminescence spectroscopy of the Eu{sup 3+} dopant ion introduced as impurity in this host. - Highlights: • The crystal structure of the Ca{sub 2}Gd{sub 2}Ge{sub 2}O{sub 9} was determined. • Gd{sup 3+} ion is distributed on two crystal sites with different occupation. • A structural study focused on the metal coordination polyhedra was performed. • Two emitting sites are detected for Eu{sup 3+} dopant ion in Ca{sub 2}Gd{sub 2}Ge{sub 2}O{sub 9}. • Strong red luminescence by excitation in the region where blue LEDs emit was found.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Redox-active porous coordination polymer based on trinuclear pivalate: Temperature-dependent crystal rearrangement and redox-behavior

Linking of trinuclear pivalate Fe{sub 2}NiO(Piv){sub 6} (Piv=O{sub 2}CC(CH{sub 3}){sub 3}) by 2,6-bis(4-pyridyl)-4-(1-naphthyl)pyridine (L) resulted in formation of 1D-porous coordination polymer Fe{sub 2}NiO(Piv){sub 6}(L)·Solv, which was characterized in two forms: DMSO solvate Fe{sub 2}NiO(Piv){sub 6}(L)(DMSO)·2.5DMSO (1) or water solvate Fe{sub 2}NiO(Piv){sub 6}(L)(H{sub 2}O) (2). X-ray structure of 1 was determined. Crystal lattice of 1 at 160 K contained open channels, filled by captured solvent, while temperature growth to 296 K led to the crystal lattice rearrangement and formation of closed voids. Redox-behavior of 2 was studied by cyclic voltammetry for a solid compound, deposited on glassy-carbon electrode. Redox-activity of L preserved upon incorporation in the coordination polymer. The presence of pores in desolvated sample Fe{sub 2}NiO(Piv){sub 6}(L) was confirmed by the measurements of N{sub 2} and H{sub 2} adsorption at 77 K. Potential barriers of the different molecules diffusion through pores were estimated by the means of molecular mechanics. - Graphical abstract: Redox-behavior of 1D-porous coordination polymer Fe{sub 2}NiO(Piv){sub 6}(L)(H{sub 2}O) was studied by cyclic voltammetry in thin film, deposited on glassy-carbon electrode. Redox-activity of L preserved upon incorporation in the coordination polymer. Potential barriers of different molecules diffusion through pores were estimated by the means of molecular mechanics. - Highlights: • Porous 1D coordination polymer was synthesized. • Temperature growth led to pores closing due to crystal lattice rearrangement. • Redox-activity of ligand preserved upon incorporation into coordination polymer. • Redox-properties of solid coordination polymer were studied in thin film. • Diffusion barriers were evaluated by molecular mechanics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Luminescence properties of Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, Bi{sup 3+}, R{sup +} (R{sup +}=Li{sup +}, Na{sup +}, and K{sup +}) red emission phosphor

A series of Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, Bi{sup 3+}, Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, R{sup +}, and Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, Bi{sup 3+}, R{sup +} (R{sup +}=Li{sup +}, Na{sup +}, and K{sup +}) phosphors are synthesized by solid-state reaction method in air. All phosphors show bright red emissions centered at ∼617 nm upon excitation with UV light of 397 nm. Bi{sup 3+} is a sensitizer for the luminescence of Eu{sup 3+}, and can improve significantly the PL intensity of Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+} phosphor due to energy transfer between Bi{sup 3+} and Eu{sup 3+} ions. The sensitization mechanism is investigated and discussed by energy level diagrams of Bi{sup 3+} and Eu{sup 3+} ions. R{sup +} ion is used as the charge compensator to improve the luminescence intensity of Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+} and Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, Bi{sup 3+} phosphors, and their PL intensities are enhanced in the sequence K{sup +}→Na{sup +}→Li{sup +}. These phosphors can be promising red emitting candidate for white LED with a ∼397 nm near UV chip excitation owing to the high brightness. - Graphical abstract: Energy transfer and charge compensation can enhance PL intensity of phosphors obviously. - Highlights: • Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, Bi{sup 3+} phosphor is synthesized. • Energy transfer between Eu{sup 3+} and Bi{sup 3+} ions benefit PL intensity of Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, Bi{sup 3+} phosphor. • Alkaline metal ions can further improve the PL intensity of Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, Bi{sup 3+} phosphor. • Ca{sub 3}Ti{sub 2}O{sub 7}:Eu{sup 3+}, Bi{sup 3+}, R{sup +} phosphor may be promising red emitting candidate for white LED.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Crystal structure and luminescence properties of a novel red-emitting phosphor BaAlBO{sub 3}F{sub 2}:Eu{sup 3+}

A series of novel red-emitting phosphors BaAlBO{sub 3}F{sub 2}:xEu{sup 3+} (0.001≤x≤0.08) were first synthesized via a high temperature solid-state reaction. X-ray diffraction and photoluminescence spectroscopy were used to characterize the crystal structure and photoluminescence properties of the phosphor, respectively. The phosphor can be effectively excited with a 395 nm light, and shows a dominant {sup 5}D{sub 0}−{sup 7}F{sub 2} emission with chromatic coordination of 0.628 and 0.372. The optimal doping concentration is about 0.04. Rietveld refinement results and the luminescence behavior of Eu{sup 3+} indicate that the Eu{sup 3+} ion occupies a C{sub 3} symmetry site, and the host BaAlBO{sub 3}F{sub 2} has a hexagonal structure with P-6 space group. In addition, the phosphor could be a potential candidate as red-emitting phosphor for application in white light-emitting diode. - Graphical abstract: The luminescence behavior and Rietveld refinement of BaAlBO{sub 3}F{sub 2}:Eu{sup 3+} indicate that the red-emitting phosphor has potential application in white LED and the host has a hexagonal structure with P-6 space group. - Highlights: • A novel red-emitting phosphor BaAlBO{sub 3}F{sub 2}:Eu{sup 3+} is first synthesized. • The crystal structure of BaAlBO{sub 3}F{sub 2} is confirmed. • The phosphor shows potential application in white LED.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Solid solution barium–strontium chlorides with tunable ammonia desorption properties and superior storage capacity

Metal halide ammines are very attractive materials for ammonia absorption and storage—applications where the practically accessible or usable gravimetric and volumetric storage densities are of critical importance. Here we present, that by combining advanced computational materials prediction with spray drying and in situ thermogravimetric and structural characterization, we synthesize a range of new, stable barium-strontium chloride solid solutions with superior ammonia storage densities. By tuning the barium/strontium ratio, different crystallographic phases and compositions can be obtained with different ammonia ab- and desorption properties. In particular it is shown, that in the molar range of 35–50% barium and 65–50% strontium, stable materials can be produced with a practically usable ammonia density (both volumetric and gravimetric) that is higher than any of the pure metal halides, and with a practically accessible volumetric ammonia densities in excess of 99% of liquid ammonia. - Graphical abstract: Thermal desorption curves of ammonia from Ba{sub x}Sr{sub (1−x)}Cl{sub 2} mixtures with x equal to 0.125, 0.25 and 0.5 and atomic structure of Sr(NH{sub 3}){sub 8}Cl{sub 2}. - Highlights: • Solid solutions of strontium and barium chloride were synthesized by spray drying. • Adjusting molar ratios led to different crystallographic phases and compositions. • Different molar ratios led to different ammonia ab-/desorption properties. • 35–50 mol% BaCl{sub 2} in SrCl{sub 2} yields higher ammonia density than any other metal halide. • DFT calculations can be used to predict properties of the mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Crystal structure, thermally stability and photoluminescence properties of novel Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} phosphors

A series of novel luminescent phosphors Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} with apatite structure were synthesized via a high temperature solid-state reaction. The phase structure, photoluminescence (PL) properties, the PL thermal stability, as well as the fluorescence decay curves of the samples were investigated to characterize the resulting samples, and the selected Sr{sub 9.97}(PO{sub 4}){sub 6}O:0.03Eu{sup 2+} phosphor exhibits strong thermal quenching resistance, retaining the luminance of 88.73% at 150 °C. The quenching concentration of Eu{sup 2+} in Sr{sub 10}(PO{sub 4}){sub 6}O was about 0.03 attributing to the dipole–quadrupole interaction. The Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} phosphor exhibited a broad-band blue emission at 439 nm upon excitation at 346 nm. The results indicate that Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} phosphors have potential applications as near UV-convertible phosphors for white-light UV LEDs. - Graphical abstract: Sr{sub 10}(PO{sub 4}){sub 6}O:Eu{sup 2+} phosphors have potential applications as near UV-convertible phosphors for white-light UV LEDs. - Highlights: • Sr{sub 9.97}(PO{sub 4}){sub 6}O:0.03Eu{sup 2+} phosphor exhibits strong thermal quenching resistance. • Two different Eu{sup 2+} emission centers exists in Sr{sub 10}(PO{sub 4}){sub 6}O. • The activation energy was also estimated for the Eu{sup 2+} luminescence center.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Systematic study on the influence of the morphology of α-MoO{sub 3} in the selective oxidation of propylene

A variety of morphologically different α-MoO{sub 3} samples were prepared by hydrothermal synthesis and applied in the selective oxidation of propylene. Their catalytic performance was compared to α-MoO{sub 3} prepared by flame spray pyrolysis (FSP) and a classical synthesis route. Hydrothermal synthesis from ammonium heptamolybdate (AHM) and nitric acid at pH 1–2 led to ammonium containing molybdenum oxide phases that were completely transformed into α-MoO{sub 3} after calcination at 550 °C. A one-step synthesis of α-MoO{sub 3} rods was possible starting from MoO{sub 3}·2H{sub 2}O with acetic acid or nitric acid and from AHM with nitric acid at 180 °C. Particularly, if nitric acid was used during synthesis, the rod-like morphology of the samples could be stabilized during calcination at 550 °C and the following catalytic activity tests, which was beneficial for the catalytic performance in propylene oxidation. Characterization studies using X-ray diffraction (XRD), scanning electron microscopy (SEM) and Raman spectroscopy showed that those samples, which retained their rod-like morphology during the activity tests, yielded the highest propylene conversion. - Graphical abstract: Hydrothermal synthesis from MoO{sub 3}·2H{sub 2}O in the presence of HNO{sub 3} led to rod-shaped particles which mainly expose (1 0 0) facets which are the most active surfaces. - Highlights: • Hydrothermal synthesis of MoO3 resulted in either rod or slab shaped particles depending on pH. • At pH<0 rods stable towards calcination and catalytic activity testing were formed. • Rod shaped particles had significantly higher activity than slab shaped ones. • The rod shaped particles mainly expose the (1 0 0) facets which are the most active surfaces. • Total surface area is not main determining factor for catalytic activity.

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

Unsaturated Mn complex decorated hybrid thioarsenates: Syntheses, crystal structures and physical properties

The incorporation of unsaturated [Mn(1,2-dap)]{sup 2+}, [Mn(1,2-dap){sub 2}]{sup 2+}, [Mn(2,2-bipy)]{sup 2+} (1,2-dap=1,2-diaminopropane) complex cations with thioarsenate anions of [As{sup III}S{sub 3}]{sup 3−} and [As{sup V}S{sub 4}]{sup 3−} led to three new hybrid manganese thioarsenates, namely, [Mn(1,2-dap)]{sub 2}MnAs{sub 2}S{sub 6} (1), [Mn(1,2-dap){sub 2}]{[Mn(1,2-dap)]_2As_2S_8} (2) and (NH{sub 4})[Mn(2,2-bipy){sub 2}]AsS{sub 4} (3). In compound 1, the unsaturated [Mn(1,2-dap)]{sup 2+} complexes, [MnS{sub 4}]{sup 6−} tetrahedra and [As{sup III}S{sub 3}]{sup 3−} trigonal-pyramids are condensed to form the 1D [Mn(1,2-dap)]{sub 2}MnAs{sub 2}S{sub 6} chain, whereas compound 2 features 2D layer composed of [Mn(1,2-dap)]{sup 2+} and [Mn(1,2-dap){sub 2}]{sup 2+} complexes as well as [As{sup V}S{sub 4}]{sup 3−} tetrahedral units. For compound 3, two [As{sup V}S{sub 4}]{sup 3−} anions bridge two [Mn(2,2-bipy)]{sup 2+} complex cations into a butterfly like {[Mn(2,2-bipy)]_2As_2S_8}{sup 2−} anionic unit. Magnetic measurements indicate the ferrimagnetic behavior for compound 1 and antiferromagnetic (AF) behaviors for compounds 2–3. The UV–vis diffuse-reflectance measurements and electronic structural calculations based on density functional theory (DFT) revealed the title compounds belong to semiconductors with band gaps of 2.63, 2.21, and 1.97 eV, respectively. The narrow band-gap of compound 3 led to the efficient and stable photocatalytic degradation activity over organic pollutant than N-doped P25 under visible light irradiation. - Highlights: Three new hybrid manganese thioarsenates have been prepared and structurally characterized. These hybrid phases feature interesting magnetic and visible light responding photocatalytic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Energetic, electronic and optical properties of lanthanide doped TiO{sub 2}: An ab initio LDA+U study

Substitutional energies, thermodynamic charge transition levels and optical properties of lanthanide doped anatase TiO{sub 2} has been investigated using local density approximation with the Hubbard U correction (LDA+U) within the density functional theory formalism. All the lanthanides apart from La introduced impurity states in the host band gap on doping. The calculated substitutional energies indicate that it is possible to dope TiO{sub 2} with lanthanide ions. The optimal doping percentage was predicted to be ~3% and dopant levels resulting from Ce, Nd, Sm, Gd and Tm doping were found to possess negative U characteristics. In addition the calculated thermodynamic transition levels predicted Lu as not having any possible charge transitions within the host band gap. The calculated optical absorption coefficients indicate that lanthanide doping led to optical absorption in the visible regime. - Graphical abstract: Crystal structure of doped Sm doped TiO{sub 2} (RHS). Calculated PDOS and absorption spectra of Sm doped TiO{sub 2}. - Highlights: • Lanthanide doping significantly improved the optical properties of anatase TiO{sub 2}. • Lanthanide doping led to emission in the visible regions of the optical spectrum. • La, Ce, Pm, Sm, Eu, Gd, Tm, Yb and Lu doping gave good photocatalytic properties. • The optimum doping concentration in anatase TiO{sub 2} was found to be 2.78%.

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

A clear effect of charge compensation through Na{sup +} co-doping on the luminescence spectra and decay kinetics of Nd{sup 3+}-doped CaAl{sub 4}O{sub 7}

We present a detailed analysis of luminescence behavior of singly Nd{sup 3+} doped and Nd{sup 3+}, Na{sup +} co-doped calcium aluminates powders: Ca{sub 1−x}Nd{sub x}Al{sub 4}O{sub 7} and Ca{sub 1−2x}Nd{sub x}Na{sub x}Al{sub 4}O{sub 7} (x=0.001–0.1). Relatively intense Nd{sup 3+} luminescence in IR region corresponding to typical {sup 4}F{sub 3/2}→{sup 4}I{sub J} (J=9/2–13/2) transitions with maximum located at about 1079 nm was obtained in all samples on direct excitation into f–f levels. The effect of dopant concentration and charge compensation by co-doping with Na{sup +} ions on morphology and optical properties were studied. The results show that both, the Nd{sup 3+} concentration and the alkali metal co-doping affected the optical properties but had no influence on the powders morphology. The studies of luminescence spectra (298 and 77 K) in a function of dopant concentration showed an increasing distortion of the local symmetry of Nd{sup 3+}with raising activator content due to certain defects created in the crystal lattice. On the other hand Na{sup +} addition led to significant narrowing of absorption and luminescence bands and also a reduction of the number of their components, showing smaller disturbance of Nd{sup 3+} ions local symmetries. Consequently, charge compensated by Na{sup +} co-doping materials showed significantly enhanced Nd{sup 3+} luminescence. The decrease of emission intensity and luminescence lifetimes with increase of activator concentration was attributed mainly to phonon-assisted cross-relaxation processes between Nd{sup 3+} ions. Analysis with Inokuti–Hirayama model indicated dipole–dipole mechanism of ion-ion interaction. Na{sup +} addition led to much smaller concentration quenching due to smaller clustering of dopant ions in CaAl{sub 4}O{sub 7} lattice.

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

Particle size effect of redox reactions for Co species supported on silica

Conversions of chemical states during redox reactions of two silica-supported Co catalysts, which were prepared by the impregnation method, were evaluated by using an in situ XAFS technique. The addition of citric acid into the precursor solution led to the formation on silica of more homogeneous and smaller Co particles, with an average diameter of 4 nm. The supported Co{sub 3}O{sub 4} species were reduced to metallic Co via the divalent CoO species during a temperature-programmed reduction process. The reduced Co species were quantitatively oxidized with a temperature-programmed oxidation process. The higher observed reduction temperature of the smaller CoO particles and the lower observed oxidation temperature of the smaller metallic Co particles were induced by the higher dispersion of the Co oxide species, which apparently led to a stronger interaction with supporting silica. The redox temperature between CoO and Co{sub 3}O{sub 4} was found to be independent of the particle size. - Graphical abstract: Chemical state conversions of SiO{sub 2}-supported Co species and the particle size effect have been analyzed by means of in situ XAFS technique. The small CoO particles have endurance against the reduction and exist in a wide temperature range. Display Omitted - Highlights: • The conversions of the chemical state of supported Co species during redox reaction are evaluated. • In operando XAFS technique were applied to measure redox properties of small Co particles. • A small particle size affects to the redox temperatures of cobalt catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Influence of vanadium incorporation on the microstructure, mechanical and tribological properties of Nb–V–Si–N films deposited by reactive magnetron sputtering

Composite Nb–V–Si–N films with various V contents (3.7–13.2 at.%) were deposited by reactive magnetron sputtering and the effects of V content on the microstructure, mechanical and tribological properties of Nb–V–Si–N films were investigated. The results revealed that a three-phase structure, consisting of face-centered cubic (fcc) Nb–V–Si–N, hexagonal close-packed (hcp) Nb–V–Si–N and amorphous Si{sub 3}N{sub 4}, co-exists in the Nb–V–Si–N films and the cubic phase is dominant. The hardness and critical load (L{sub c}) of Nb–V–Si–N films initially increased gradually and reached a summit, then decreased with the increasing V content in the films and the maximum values were 35 GPa and 9.8 N, respectively, at 6.4 at.% V. The combination of V into Nb–Si–N film led to the fracture toughness linearly increasing from 1.11 MPa·m{sup 1/2} at 3.7 at.% V to 1.67 MPa·m{sup 1/2} at 13.2 at.% V. At room temperature (RT), the average friction coefficient decreased from 0.80 at 3.7 at.% V to 0.55 at 13.2 at.% V for the Nb–V–Si–N films. The wear rate of Nb–V–Si–N films initially decreased and then increased after reaching a minimum value of about 6.35 × 10{sup −} {sup 7} mm{sup 3}/N·mm at 6.4 at.% V. As the rise of testing temperature from 200 °C to 600 °C, the average friction coefficient of Nb–V–Si–N films decreased with the increase of the testing temperature regardless of V content. However, the wear rate gradually increased for all films. The average friction coefficient and wear rate at RT and elevated temperatures were mainly influenced by the vanadium oxides with weakly bonded lattice planes. - Highlight: • Fcc-Nb–V–Si–N, hcp-Nb–V–Si–N and amorphous Si{sub 3}N{sub 4} co-existed in the films. • The amount of Si{sub 3}N{sub 4} decreased with increasing V content in the films. • Hardness of Nb–V–Si–N film (6.4 at.%) reached a maximum value of 35 GPa. • Addition of V led to the increase of fracture toughness. • Tribological properties were influenced by lubricant wear debris.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Damage morphology study of high cycle fatigued as-cast Mg–3.0Nd–0.2Zn–Zr (wt.%) alloy

Laser scanning confocal microscopy (LSCM) and Electron back-scattered diffraction (EBSD) were applied to the study of surface morphology variation of as-cast Mg–3.0Nd–0.2Zn–Zr (NZ30K) (wt.%) alloy under tension-compression fatigue test at room temperature. Two kinds of typical damage morphologies were observed in fatigued NZ30K alloy: One was parallel lines on basal planes led by the cumulation of basal slips, called persistent slip markings (PSMs), and the other was lens shaped, thicker and in less density, led by the formation of twinning. The surface fatigue damage morphology evolution was analyzed in a statistical way. The influences of stress amplitude and grain orientation on fatigue deformation mechanisms were discussed and the non-uniform deformation among grains and the PSMs, within twinning were described quantitatively. - Highlights: • Fatigue morphology evolution was studied by Laser Scanning Confocal Microscopy. • 3D morphology of persistent slip markings and twins was characterized. • Non-uniform deformation among grains, the PSMs and twins were quantified. • Initiations of fatigue crack were clearly investigated.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Study of grain structure evolution during annealing of a twin-roll-cast Mg alloy

The evolution of microstructure under static annealing was studied for mid-thickness section of a twin-roll-cast (TRC) magnesium alloy. Annealing was performed at 300 °C and 500 °C for different times. Microstructural evolution was quantitatively analyzed, from optical micrographs, using grain path envelope analysis. Additional information from electron backscatter diffraction (EBSD) was used for addressing the possible mechanism(s). It was found that the TRC structure had a bimodal grain size, which was preserved even after annealing at 300 °C. However, the annealing at 500 °C led to a unimodal grain size. This difference in the grain size distribution created a contrasting behavior in the normalized standard deviations. This was primarily attributed to a competition between recovery and recrystallization, and their respective dominance at 300° and 500 °C. A deformation induced recrystallization recovery (DIRR) model was proposed. The proposed model could successfully address the experimental microstructural evolution. - Highlights: • Annealing of twin roll cast (TRC) magnesium alloy was done at temperatures of 300 °C and 500 °C. • TRC had bimodal structure. Bimodality preserved for annealing at 300 °C. Annealing at 500 °C led to unimodal structure. • Grain evolution was described based on the competition between recovery and recrystallization. • Deformation induced recrystallization recovery (DIRR) mechanistic model was developed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Structural and compositional evolution of Al{sub 3}(Zr,Y) precipitates in Al-Zr-Y alloy

Structural and compositional evolution of Al{sub 3}(Zr,Y) precipitates in aged Al-Zr-Y alloy was investigated through atom probe tomography (APT) and transmission electron microscope (TEM) analysis and first principles calculations. The results show that short-bar-shaped D0{sub 19}-Al{sub 3}Y with some Zr atoms dissolved in precipitated at the very beginning of decomposition and worked as heterogeneous nuclei for L1{sub 2}-Al{sub 3}Zr with spherical morphology after being aged at 400 °C for 2 h. Quasi-static coarsening happened as the aging treatment lasted from 2 h to 200 h. However, distribution of Zr and Y atoms in Al{sub 3}(Zr,Y) is nearly uniform and Al{sub 3}(Zr,Y) do not have the typical “Al{sub 3}RE core-Al{sub 3}Zr shell” structure which observed in other RE containing Al-Zr-RE alloys with L1{sub 2}-Al{sub 3}RE as nuclei. First principles calculations revealed that binding energy between Y and Zr is strong during the growth of Al{sub 3}(Zr,Y), which led to the co-precipitation of Y and Zr atoms and attribute to the evolution of Al{sub 3}(Zr,Y). - Highlights: •Al{sub 3}Y precipitated firstly and then became nuclei for Al{sub 3}Zr during aging of Al-Zr-Y. •Al{sub 3}(Zr,Y) precipitates do not have the typical “Al{sub 3}Y core-Al{sub 3}Zr shell” structure. •Strong binding between Y and Zr led to the co-precipitation of Y and Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Microstructural variation through weld thickness and mechanical properties of peened friction stir welded 6061 aluminum alloy joints

The current study examined the effect of microstructure variation on the development of mechanical properties in friction stir welded joints of 6061-T6 aluminum alloy, which were subsequently processed by shot peening (SP). Following to FSW, fatigue specimens were extracted perpendicularly to the welding direction. Surface Skimming to 0.5 mm from crown and root sides of the joint was made and SP was later applied on the two sides using ceramic shots of two different Almen intensities of 0.18 mmA and 0.24 mmA. Microstructural examination by electron back scattered diffraction (EBSD) indicated variation in the grain refinement of the weld zone, with coarsest grains (5 μm) at the crown side and finest grains (2 μm) at the root side. Reduction of microhardness to 60 HV occurred in the weld zone for samples in FSW condition. Application of SP promoted significant strain hardening at the crown side, with Almen intensities of 0.24 mmA providing maximum increase in microhardness to 120 HV. On the contrary, only a maximum microhardness of 75 HV was obtained at the root side. The difference in strain hardening capability at the two sides was strongly dependent on grain size. The two Almen intensities produced similar distribution of compressive residual stresses in the subsurface regions that led to enhance the fatigue strength to the level of base metal for N ≥ 10{sup 5} cycles. Yet, the increase in fatigue strength was more pronounced with increasing Almen intensity to 0.24 mmA, demonstrating further enhancement by strain hardening. - Highlights: • Grain refinement was observed after friction stir welding of AA 6061-T6. • Reduction in microhardness and fatigue strength were obtained after welding. • Variation in grain refinement led to different hardening behavior after peening. • Shot peening induced beneficial compressive residual stresses. • Shot peening and surface skimming markedly improved the fatigue performance.

36 MATERIALS SCIENCE↗