Emmanuel Clouet

TL;DR: In Al–Zr–Sc alloys, atomic simulations based on first-principle calculations combined with various complementary experimental approaches working at different scales reveal a strongly inhomogeneous structure of the precipitates: the precipitate core is mostly Sc-rich, whereas the external shell is Zr-rich.

TL;DR: In this paper, the authors review the new and unexpected results obtained on dislocation cores from first principles, including the identification of unforeseen stable and metastable cores and the quantitative evaluation of both interaction energies and energy pathways, in pure metals and alloys of different crystallography (FCC, BCC, HCP) as well as semiconductors.

TL;DR: In this article, atomic simulations based on first-principle calculations combined with various complementary experimental approaches working at different scales reveal a strongly inhomogeneous structure of the precipitates: the precipitate core is mostly Sc-rich, whereas the external shell is Zr-rich.

TL;DR: In this article, the interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the embedded atom method and molecular statics simulations.

TL;DR: In this article, an approach coupling ab initio calculations and linear elasticity theory is proposed to obtain the properties of an isolated point defect for reduced supercell sizes for three problematic cases: the self-interstitial in zirconium, clusters of selfinterstitials in iron, and the neutral vacancy in silicon.