Yaron Amouyal

On the interplay between tungsten and tantalum atoms in Ni-based superalloys: An atom-probe tomographic and first-principles study

The partitioning behavior of W in a multicomponent Ni-based superalloy and in a ternary Ni–Al–W alloy is investigated using atom-probe tomography (APT) and first-principles calculations. APT observations indicate that whereas W partitions preferentially to the γ′(L12)-precipitates in the ternary alloy, its partitioning behavior is reversed in favor of the γ(fcc)-matrix in the multicomponent alloy. First-principles calculations of the substitutional formation energies of W and Ta predict that Ta has a larger driving force for partitioning to the γ′ phase than W. This implies that Ta displaces W from the γ′-precipitates into the γ-matrix in multicomponent alloys.

Segregation of tungsten at γ′(L12)/γ(fcc) interfaces in a Ni-based superalloy: An atom-probe tomographic and first-principles study

γ(fcc)/γ′(L12) heterophase interfaces in a Ni-based superalloy are investigated using atom-probe tomography and first-principles calculations. Flat {100} interfaces exhibit a confined (nonmonotonic) Gibbsian interfacial excess of tungsten, ΓW=1.2±0.2 nm−2, corresponding to a 5 mJ m−2 decrease in interfacial free energy. Conversely, no measurable segregation of W is detected at curved interfaces. First-principles calculations for a Ni–Al–W system having a {100} interface indicate a decrease in the interfacial energy of 5 mJ m−2 due to W segregation. Similar calculations for {110} and {111} interfaces predict an increase of 1 and 9 mJ m−2 in their energies, respectively, and therefore no heterophase segregation.

Phase partitioning and site-preference of hafnium in the γ′(L12)∕γ(fcc) system in Ni-based superalloys: An atom-probe tomographic and first-principles study

Atom-probe tomography (APT) and first-principles calculations are employed to investigate the partitioning of Hf in the γ′(L12)∕γ(fcc) phases in two multicomponent Ni-based superalloys. APT results indicate strong partitioning of Hf atoms to the γ(fcc)-phase. We perform first-principles calculations of the substitutional formation energy of Hf for a model γ(Ni)∕γ′(Ni3Al) system indicating Hf partitioning to the γ′-phase. Additional calculations of the Hf–Cr binding energy suggest, however, that Cr atoms, which partition to the γ-phase, have a strong attractive binding energy with Hf atoms, thus predicting a reversal of the Hf partitioning in favor of the γ-phase due to alloying with Cr.

Grain Boundary Radiotracer Diffusion of Ni in Ultra-Fine Grained Cu and Cu - 1wt.% Pb Alloy Produced by Equal Channel Angular Pressing

The radiotracer technique was applied for measuring grain boundary diffusion of Ni in ultrafine grained (UFG) copper materials with different nominal purities and in a Cu—1wt.%Pb alloy. The UFG specimens were prepared by equal channel angular pressing at room temperature. The stability of the microstructure was studied by focused ion beam imaging. Grain boundary diffusion of the 63Ni radioisotope was investigated in the temperature interval from 293 to 490K under the formal Harrison type C kinetic conditions. Two distinct short-circuit diffusion paths were observed. The first (relatively slow) path in the UFG materials corresponds unambiguously to relaxed high-angle grain boundaries with diffusivities which are quite similar to those in the respective coarse-grained reference materials. The second path is characterized by significantly higher diffusivities. The experimental data are discussed to elucidate the contribution of nonequilibrium grain boundaries in the deformed materials. Alternative contributions of other shortcircuit diffusion paths cannot be ruled out, particularly for the Cu-Pd alloy.

Fermi level tuning using the Hf-Ni alloy system as a gate electrode in metal-oxide-semiconductor devices

Hf-Ni alloys are studied as a gate electrode for metal-oxide-semiconductor devices. The Hf-Ni solid-state amorphization couple encompasses several metallurgical phenomena which are investigated at the nanoscale and are correlated with the macroscopic electrical properties of devices. The dependence of the Fermi level position on the alloy composition is studied both on SiO2 and on HfO2. In order to isolate the effects of interfacial and dielectric charges and dipoles, the dependence of the vacuum work-function values on the composition is also studied. The Fermi level positions of the alloys do not depend linearly on the average composition of the alloys and are strongly affected by Hf enrichment at the HfNix/dielectric interface and the HfNix surface. We note a constant shift of 0.4 eV in the Fermi level position on HfO2 compared to SiO2. In addition, characterization of the composition, structure, and morphology reveals Kirkendall voids formation when the bottom layer consists of Ni, and an oxygen-scave...

Towards a predictive route for selection of doping elements for the thermoelectric compound PbTe from first-principles

Striving for improvements of the thermoelectric (TE) properties of the technologically important lead telluride (PbTe) compound, we investigate the influence of different doping elements on the thermal conductivity, Seebeck coefficient, and electrical conductivity applying density functional theory calculations. Our approach combines total-energy calculations yielding lattice vibrational properties with the Boltzmann transport theory to obtain electronic transport properties. We find that doping with elements from the 1st and 3rd columns of the periodic table reduces the sound velocity and, consequently, the lattice thermal conductivity, while 2nd column dopants have no such influence. Furthermore, 1.6 at. % doping with 4th and 5th column elements provides the highest reduction of lattice thermal conductivity. Out of this group, Hf doping results in maximum reduction of the sound velocity from 2030 m s−1 for pure PbTe to 1370 m s−1, which is equivalent to ca. 32% reduction of lattice thermal conductivity....

Reduced thermal conductivity in niobium-doped calcium-manganate compounds for thermoelectric applications

Reduction of thermal conductivity is essential for obtaining high energy conversion efficiency in thermoelectric materials. We report on significant reduction of thermal conductivity in niobium-doped CaO(CaMnO3)m compounds for thermoelectric energy harvesting due to introduction of extra CaO-planes in the CaMnO3-base material. We measure the thermal conductivities of the different compounds applying the laser flash analysis at temperatures between 300 and 1000 K, and observe a remarkable reduction in thermal conductivity with increasing CaO-planar density, from a value of 3.7 W·m−1K−1 for m = ∞ down to 1.5 W·m−1K−1 for m = 1 at 400 K. This apparent correlation between thermal conductivity and CaO-planar density is elucidated in terms of boundary phonon scattering, providing us with a practical way to manipulate lattice thermal conductivity via microstructural modifications.

Atom-probe tomography of nickel-based superalloys with green or ultraviolet lasers: a comparative study.

Recent developments in the technology of laser-pulsed local-electrode atom-probe (LEAP) tomography include a picosecond ultraviolet (UV) laser system having a 355 nm wavelength and both external and in-vacuum optics. This approach ensures focusing of the laser beam to a smaller spot diameter than has heretofore been obtained using a green (532 nm wavelength) picosecond laser. We compare the mass spectra acquired, using either green or UV laser pulsing, from nickel-based superalloy specimens prepared either electrochemically or by lifting-out from bulk material using ion-beam milling in a dual-beam focused ion beam microscope. The utilization of picosecond UV laser pulsing yields improved mass spectra, which manifests itself in higher signal-to-noise ratios and mass-resolving power (m/Δm) in comparison to green laser pulsing. We employ LEAP tomography to investigate the formation of misoriented defects in nickel-based superalloys and demonstrate that UV laser pulsing yields better accuracy in compositional quantification than does green laser pulsing. Furthermore, we show that using a green laser the quality of mass spectra collected from specimens that were lifted-out by ion milling is usually poorer than for electrochemically-sharpened specimens. Employing UV laser pulsing yields, however, improved mass spectra in comparison to green laser pulsing even for ion-milled microtips.

Atomic intermixing in short-period InAs/GaSb superlattices

High-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and laser-assisted local-electrode atom-probe (LEAP) tomography are utilizing for characterizing short-period InAs/GaSb superlattices with an emphasis on obtaining the atomic concentration profiles with sub-nm resolution. HAADF-STEM permits direct visualization and counting of atomic columns in individual sub-layers. The spatial resolution of HAADF-STEM is sufficient to resolve the anion-cation dumbbells and, on this basis, to follow the atomic distributions across a superlattice. Both methods confirm that InAs-on-GaSb interfaces are wider than GaSb-on-InAs interfaces. The interfacial widths deduced from LEAP tomographic measurements are slightly larger than those extracted from HAADF-STEM micrographs, with the maximum total width not exceeding 4.5 monolayers. LEAP tomographic analysis shows the presence of about 7 at. % of Sb atoms in the middle of the InAs sub-layers, as a result of As/Sb substitutions during growth.

Dependence of electrical transport properties of CaO(CaMnO3)m (m = 1, 2, 3, ∞) thermoelectric oxides on lattice periodicity

The electrical transport properties of CaO(CaMnO3)m (m = 1, 2, 3, ∞) compounds are studied applying the density functional theory (DFT) in terms of band structure at the vicinity of the Fermi level (EF). It is shown that the total density of states (DOS) values at EF increase with increase in the m-values, which implies an increase in the electrical conductivity, σ, with increasing m-values, in full accordance with experimental results. Additionally, the calculated values of the relative slopes of the DOS at EF correlate with the experimentally measured Seebeck coefficients. The electrical conductivity and Seebeck coefficients were calculated in the framework of the Boltzmann transport theory applying the constant relaxation time approximation. By the analysis of experimental and calculated σ(Τ) dependences, the electronic relaxation time and mean free path values were estimated. It is shown that the electrical transport is dominated by electron scattering on the boundaries between perovskite (CaMnO3) and...