Antagonist effects of grain boundaries between the trapping process and the fast diffusion path in nickel bicrystals.

Hydrogen-grain-boundaries interactions and their role in intergranular fracture are well accepted as one of the key features in understanding hydrogen embrittlement in a large variety of common engineer situations. These interactions implicate some fundamental processes classified as segregation, trapping and diffusion of the solute which can be studied as a function of grain boundary configuration. In the present study, we carried out an extensive analysis of four grain-boundaries based on the complementary of atomistic calculations and experimental data.

Multiscale analysis of hydrogen-induced softening in f.c.c. nickel single crystals oriented for multiple-slips: elastic screening effect.

Hydrogen-deformation interactions and their role in plasticity are well accepted as key features in understanding hydrogen embrittlement. In order to understand the nature of the hydrogen-induced softening process in f.c.

Anisotropy of hydrogen diffusion in nickel single crystals: the effects of self-stress and hydrogen concentration on diffusion.

Hydrogen diffusion has an important role in solute-dependent hydrogen embrittlement in metals and metallic alloys. In spite of extensive studies, the complexity of hydrogen diffusion in solids remains a phenomenon that needs to be clarified. In this paper, we investigate the anisotropy of hydrogen diffusion in pure nickel single crystals using both an experimental approach and a thermodynamic development.

Contribution of the entropy on the thermodynamic equilibrium of vacancies in nickel.

The equilibrium vacancy concentration in nickel was determined from ab initio calculations performed with both generalized gradient approximation and local density approximation up to the melting point. We focus the study on the vacancy formation entropy expressed as a sum of a vibration and an electronic contribution, which were determined from the vibration modes and the electronic densities of states. Applying a method based on the quasi-harmonic approximation, the temperature dependence of the defect formation energy and entropy were calculated.

Shear response of Fe-bearing MgSiO(3) post-perovskite at lower mantle pressures.

We investigate the shear response of possible slip systems activated in pure and Fe-bearing MgSiO(3) post-perovskite (PPv) through ab initio generalized stacking fault (GSF) energy calculations. Here we show that the [100](001) slip system has the easiest response to plastic shear among ten possible slip systems investigated. Incorporation of Fe(2+) decreases the strength of all slip systems but does not change the plastic anisotropy style.