Static strain aging is an important concept in metalurgy that refers to the hardening of a material that has undergone plastic deformation and then is aged for a certain period of time. A theory proposed in the late 1940s by Cottrell and Bilby explains this phenomenon as being caused by the pinning of dislocations by impurities (e.g., carbon atoms in solid solution) that migrate to the vicinity of the line defect. In the course of this PhD work, the atomistic mechanism behind the static strain aging phenomenon in bcc iron has been studied by means of computer simulations. Given the fact that diffusion in the solid state proceeds slowly, thus preventing the use of molecular dynamics at low temperatures (when the effect of the dislocation stress field on carbon diffusion is more pronounced), we have preferentially employed a method coupling molecular statics with atomistic kinetic Monte Carlo. Three major points have been addressed by this thesis: (i) the effect of the stress field of an edge or screw dislocation on a carbon atom diffusing nearby; (ii) the diffusion of a carbon atom in the tight channel found in the dislocation core (pipe diffusion); and (iii) the equilibrium carbon distribution in a Cottrell atmosphere. The main effect of the dislocation stress field outside the dislocation core consists of biasing carbon diffusion, such that some transitions become more likely than others. This effect is expected to drive the early stages of Cottrell atmosphere formation, when the mutual interaction between carbon atoms is negligible. Right in the dislocation core, as expected, carbon was seen to diffuse faster than in the bulk. Carbon concentration in the neighborhood of an edge or a screw dislocation was modeled by an approach based in statistical physics using the binding energies calculated by molecular statics, revealing a good agreement with experimental data obtained by atom probe techniques.

Le vieillissement statique est un concept important dans la métallurgie qui se réfère à un durcissement de la matière ayant subi une déformation plastique et est ensuite vieilli pendant une certaine période de temps. La théorie proposée dans les années 1940 par Cottrell et Bilby explique ce phénomène comme étant causé par l'épinglage des dislocations par les impuretés (par exemple, les atomes de carbone en solution solide) qui migrent au voisinage du défaut de ligne. Au cours de ce travail de thèse, le mécanisme atomistique responsable du phénomène du vieillissement statique dans le fer alpha a été étudié par des simulations numériques. Etant donné que la diffusion à l'état solide se déroule lentement, l'utilisation de la dynamique moléculaire à basse température (lorsque l'effet du champ de contraintes sur la dislocation de diffusion du carbone est plus prononcé) a été évitée, et nous avons utilisé préférentiellement le couplage de la statique moléculaire avec le Monte-Carlo cinétique atomistique. Trois points principaux ont été abordés dans cette thèse: (i) l'effet du champ de contraintes d'une dislocation coin ou vis sur un atome de carbone qui diffuse à proximité, (ii) la diffusion de l'atome de carbone dans le cour de la dislocation («pipe diffusion»), et (iii) la distribution d'équilibre des atomes de carbone dans une atmosphère de Cottrell. Le principal effet du champ de contrainte de la dislocation à l'extérieur du coeur est de biaiser la diffusion de l'impurité, de sorte que certains sauts (transitions) deviennent plus probables que d'autres. Cet effet va conduire aux premiers stades de la formation de l'atmosphère de Cottrell, lorsque l'interaction mutuelle entre atomes de carbone est négligeable. Au cœur de la dislocation, comme prévu, nos résultats indiquent que le carbone diffuse plus vite que dans le volume. La concentration de carbone dans le voisinage d'une dislocation coin ou vis a été modélisée par une approche de physique statistique en utilisant les énergies de liaison calculées par la statique moléculaire. Cette approche est en bon accord avec les données expérimentales. / Static strain aging is an important concept in metalurgy that refers to the hardening of a material that has undergone plastic deformation and then is aged for a certain period of time. A theory proposed in the late 1940s by Cottrell and Bilby explains this phenomenon as being caused by the pinning of dislocations by impurities (e.g., carbon atoms in solid solution) that migrate to the vicinity of the line defect. In the course of this PhD work, the atomistic mechanism behind the static strain aging phenomenon in bcc iron has been studied by means of computer simulations. Given the fact that diffusion in the solid state proceeds slowly, thus preventing the use of molecular dynamics at low temperatures (when the effect of the dislocation stress field on carbon diffusion is more pronounced), we have preferentially employed a method coupling molecular statics with atomistic kinetic Monte Carlo. Three major points have been addressed by this thesis: (i) the effect of the stress field of an edge or screw dislocation on a carbon atom diffusing nearby; (ii) the diffusion of a carbon atom in the tight channel found in the dislocation core (pipe diffusion); and (iii) the equilibrium carbon distribution in a Cottrell atmosphere. The main effect of the dislocation stress field outside the dislocation core consists of biasing carbon diffusion, such that some transitions become more likely than others. This effect is expected to drive the early stages of Cottrell atmosphere formation, when the mutual interaction between carbon atoms is negligible. Right in the dislocation core, as expected, carbon was seen to diffuse faster than in the bulk. Carbon concentration in the neighborhood of an edge or a screw dislocation was modeled by an approach based in statistical physics using the binding energies calculated by molecular statics, revealing a good agreement with experimental data obtained by atom probe techniques.