The interplay between vacancies (V) and interstitial solutes X (X= C, N, and O) and its impact
on thermodynamic properties of α− Fe solid solutions are studied, starting from first …

Radiation induced segregation in ferritic Fe–Cr alloys is studied by Atomistic Kinetic Monte
Carlo simulations that include diffusion of chemical species by vacancy and interstitial …

Substitutional alloying elements significantly affect the recrystallization and austenite-ferrite
phase transformation rates in steels. The atomistic mechanisms of their interaction with the …

Abstract The Fe-Cr system is re-assessed, focusing on an improved modeling of σ phase.
The three sublattice model (Cr, Fe) 10 (Cr, Fe) 4 (Cr, Fe) 16 is parameterized to model the σ …

We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad
composition-temperature range, via a density functional theory parametrized effective …

Abstract The decomposition of Fe-Cr solid solutions during thermal aging is modeled by
atomistic kinetic Monte Carlo simulations, using a rigid lattice approximation with pair …

Significant discrepancies have been observed and discussed on the lattice stability of Cr
between the predictions from the ab initio calculations and the CALPHAD approach. In the …

The recently developed angular-dependent potential for pure iron was advanced to the
interatomic potential of the Fe-Cr-H ternary system. The new potential allows to simulate Fe …

A phase-field model dedicated to dislocation climb under irradiation has been coupled to
point defects and chemical species transport equations. It allows to predict radiation induced …

In order to systematically compare high entropy alloys (HEA) and conventional diluted multi-
component alloys and to observe the transition between both, 13 Cr x Mn x Fe x Co x Ni …