Cold-drawn pearlitic steel wires have attracted considerable interest because of their
excellent combination of strength and ductility. The physical interpretation of these …

Dislocation–obstacle interactions that resist the glide of dislocations in metals, and hence
increase the applied stress necessary for plastic deformation, are treated at the atomic scale …

Abstract Model Fe–Cr alloys were exposed to Ar–CO 2–H 2 O gas mixtures at 650 and 800°
C. At equilibrium, these atmospheres are oxidising to the alloys, but decarburising (a C≈ …

Existing interatomic potentials for the iron-carbon system suffer from qualitative flaws in
describing even the simplest of defects. In contrast to more accurate first-principles …

We have studied the vacancy–solute atom interactions in body-centered cubic Fe by means
of first-principles calculations to obtain a better understanding of them for the application of …

Fe-9Cr steel was oxidized in pure water vapour and in CO 2 at 550° C. In both environments
the Fe–Cr spinel layer was composed of small equiaxed grains which stoichiometry evolved …

We improved an embedded atom (EAM) interatomic potential for the description of defective
body-centered cubic α-Fe containing C interstitials. Guided by first principles calculations …

Accurate modeling of irradiation damage processes is important to predict materials
performance in nuclear environments. The mean-field rate theory (RT) approach has been …

An extensive set of first-principles density functional theory calculations have been
performed to study the behavior of He, C, and N solutes in austenite, dilute Fe-Cr-Ni …

The interaction of interstitial carbon with substitutional silicon and the effect of this interaction
on the diffusion of carbon within body-centered-cubic iron, are computed using electronic …