No Arabic abstract
Nucleation and growth of Ti$_3$Al textalpha{}$_2$ ordered domains in textalpha{}-Ti--Al--X alloys were characterised using a combination of transmission electron microscopy, atom probe tomography and small angle X-ray scattering. Model alloys based on Ti--7Al~(wt.%) and containing O, V and Mo were aged at SI{550}{celsius} for times up to SI{120}{day} and the resulting precipitate dispersions were observed at intermediate points. Precipitates grew to around SI{30}{ anometre} in size, with a volume fraction of 6--10% depending on tertiary solutes. Interstitial O was found to increase the equilibrium volume fraction of textalpha{}$_2$, while V and Mo showed relatively little influence. Addition of any of the solutes in this study, but most prominently Mo, was found to increase nucleation density and decrease precipitate size and possibly coarsening rate. Coarsening can be described by the Lifshitz-Slyozov-Wagner model, suggesting a matrix diffusion-controlled coarsening mechanism (rather than control by interfacial coherency). Solutionising temperature was found to affect nucleation number density with an activation energy of $E_{mathrm{f}} = 1.5pm{}0.4$~eV, supporting the hypothesis that vacancy concentration affects textalpha{}$_2$ nucleation. The observation that all solutes increase nucleation number density is also consistent with a vacancy-controlled nucleation mechanism.
The high solubility of oxygen in Ti, Zr and Hf makes it difficult to stabilize the protective oxide scales on their surfaces as the subsurface regions can serve as boundless sinks that continuously dissolve oxygen. Alloying elements are crucial to reduce the oxygen solubility and diffusivity within early transition metals. Past studies have shown that substitutional alloying additions to titanium repel interstitial oxygen. Here we use first-principles calculations to show that this repulsion is short ranged and identify a variety of factors that are likely responsible for the repulsive interaction. We identify a unique hybridization phenomenon between dissolved substitutional elements and interstitial oxygen within hcp Ti that leads to a repulsive interaction at short distances, similar to that between closed-shell atoms. Calculations of Bader charges also suggest the existence of short-range Coulomb interactions due to the accumulation of charge on the substitutional solute and interstitial oxygen that is drawn from the Ti host.
Growth on transition metal substrates is becoming a method of choice to prepare large-area graphene foils. In the case of nickel, where carbon has a significant solubility, such a growth process includes at least two elementary steps: (1) carbon dissolution into the metal, and (2) graphene precipitation at the surface. Here, we dissolve calibrated amounts of carbon in nickel films, using carbon ion implantation, and annealing at 725 circ or 900 circ. We then use transmission electron microscopy to analyse the precipitation process in detail: the latter appears to imply carbon diffusion over large distances and at least two distinct microscopic mechanisms.
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In order to obtain a general picture of the relation of the atomic interactions and properties of Fe-Cr alloys in bulk, surface, and interface regions several complementary methods has to be used. Using Exact Muffin-Tin Orbitals method the effective chemical potential as a function of Cr content (0-15 at.% Cr) is calculated for a surface, second atomic layer and bulk. At ~10 at.% Cr in the alloy the reversal of the driving force of a Cr atom to occupy either bulk or surface sites is obtained. The Cr containing surfaces are expected when the Cr content exceeds ~10 at.%. The second atomic layer forms about 0.3 eV barrier for the migration of Cr atoms between bulk and surface atomic layer. To get information on Fe-Cr in larger scales we use semiempirical methods. Using combined Monte Carlo molecular dynamics simulations, based on semiempirical potential, the precipitation of Cr into isolated pockets in bulk Fe-Cr and the upper limit of the solubility of Cr into Fe layers in Fe/Cr layer system is studied. The theoretical predictions are tested using spectroscopic measurements. Hard X-ray photoelectron spectroscopy and Auger electron spectroscopy investigations were carried out to explore Cr segregation and precipitation in Fe/Cr double layer and Fe_0.95Cr_0.05 and Fe_0.85Cr_0.15 alloys. Initial oxidation of Fe-Cr was investigated experimentally at 10^-8 Torr pressure of the spectrometers showing intense Cr_2O_3 signal. Cr segregation and the formation of Cr rich precipitates were traced by analysing the experimental spectral intensities with respect to annealing time, Cr content, and kinetic energy of the exited electron.
Topological metals and semimetals are new states of matter which attract great interest in current research. Here, based on first-principles calculations and symmetry analysis, we propose that the family of titanium-based compounds Ti3X (X=Al, Ga, Sn, Pb) are unexplored topological semimetals. These materials feature the coexistence of a nodal loop and a nodal surface in their low-energy band structure. Taking Ti3Al as an example, we show that the material has an almost ideal nodal loop in the sense that the loop is close to the Fermi level and it is nearly flat in energy with energy variation <0.25 meV. The loop is protected by either one of the two independent symmetries: the combined spacetime inversion symmetry and the mirror reflection symmetry. The nodal surface at the k_z=pi plane is guaranteed by the nonsymmorphic screw rotational symmetry and the time reversal symmetry. We discuss the effect of spin-orbit coupling and construct an effective model for describing the nodal loop. Our findings indicate that the Ti3Al family compounds can serve as an excellent material platform for studying new topological phases and particularly the interplay between nodal-loop and nodal-surface fermions.
MgB2 samples prepared by solid-state reaction were investigated using high-resolution transmission electron microscopy (HREM), X-ray energy-dispersive spectroscopy (EDX), electron energy-loss spectroscopy (EELS), and energy-filtered imaging. Large amounts of coherent precipitates with a size range from about 5 nm up to about 100 nm were found in the MgB2 crystallite matrices. The precipitates are of different shapes including sphere, ellipsoid, and faceted polyhedron depending on the size of the precipitates. EDX and EELS analyses confirm that smaller precipitates contain magnesium, boron and oxygen while larger faceted precipitates contain mainly magnesium and oxygen, implying that the oxygen content increases with precipitate size. HREM and electron diffraction investigations found that the precipitates have the same crystal lattice structure as that of MgB2 but with various composition modulations depending on the composition of the precipitates. The precipitates transform to the MgO phase after long exposure to residual oxygen in flowing Ar gas at high temperatures. The effect of the precipitates in different size ranges on flux pinning is discussed.