Julitte Huez

First-principles study of diffusion and interactions of vacancies and hydrogen in hcp-titanium

We present a study of the stability of n-vacancies (V (n)) and hydrogens in the hexagonal close-packed titanium system computed by means of first-principles calculations. In this work, performed by using the generalized gradient approximation of density functional theory, we focused on the formation energies and the processes of migration of these defects. In the first part, the calculated formation energy of the monovacancy presents a disagreement with experimental data, as already mentioned in the literature. The activation energy is underestimated by almost 20%. The stability of compact divacancies was then studied. We show that a divacancy is more stable than a monovacancy if their migration energies are of the same order of magnitude. We also predict that the migration process in the basal plane of the divacancy is controlled by an intermediate state corresponding to a body-centered triangle (BO site). The case of the trivacancies is finally considered from an energetic point of view. In the second part, the insertion of hydrogen and the processes of its migration are discussed. We obtain a satisfactory agreement with experimental measurements. The chemical nature of the interactions between hydrogen and titanium are discussed, and we show that the H-atom presents an anionic behavior in the metal. The trapping energy of hydrogen in a monovacancy as a function of the number of hydrogen atoms is finally presented.

Characterizing Precipitation Defects in Nickel Based 718 Alloy

In the present study we examine the crystallographic structure of the , ’’ and  phases present in nickel base 718 alloy. The chemical ordering of Nb atoms and possible planar faults that may be observed in ’’ precipitates are detailed. High resolution transmission electron microscopy (HRTEM) observations of various faults are reported. The decomposition of a matrix dislocation to form a locked V shaped configuration is shown. The observation along [110] type direction allows to identify the type of defect, which is observed as a pure geometric stacking fault.

Mechanical and Thermo-physical Properties of Plasma-Sprayed Thermal Barrier Coatings: A Literature Survey

Atmospheric plasma-sprayed thermal barrier coatings (APS TBCs) have been studied from an extensive review of the dedicated literature. A large number of data have been collected and compared, versus deposition parameters and/or measurement methods, and a comparison was made between two different microstructures: standard APS coatings and segmented coatings. Discussion is focused on the large scattering of results reported in the literature even for a given fabrication procedure. This scattering strongly depends on the methods of measurement as expected, but also—for a given method—on the specific conditions implemented for the considered experimental investigation. Despite the important scattering, general trends for the correlation of properties to microstructure and process parameters can be derived. The failure modes of TBC systems were approached through the evolution of cracking and spalling at various life fractions.