Predicting dislocation climb: Classical modeling versus atomistic simulations

Predicting dislocation climb: Classical modeling versus atomistic simulations

Predicting dislocation climb and creep from explicit atomistic details.

Here we report kinetic Monte Carlo simulations of dislocation climb in heavily deformed, body-centered cubic iron comprising a supersaturation of vacancies. This approach explicitly incorporates the effect of nonlinear vacancy-dislocation interaction on vacancy migration barriers as determined from atomistic calculations, and enables observations of diffusivity and climb over time scales and te...

Dislocation climb models from atomistic scheme to dislocation dynamics

We develop a mesoscopic dislocation dynamics model for vacancy-assisted dislocation climb by upscalings from a stochastic model on the atomistic scale. Our models incorporate microscopic mechanisms of (i) bulk diffusion of vacancies, (ii) vacancy exchange dynamics between bulk and dislocation core, (iii) vacancy pipe diffusion along the dislocation core, and (iv) vacancy attachment-detachment k...

Dislocation patterning: The role of climb in meso-scale simulations

Simulation of parallel dynamics of edge dislocations in a 2D hexagonal lattice is carried out on a large scale by means of coarse graining, in the absence of external strain. In order to study the effect of climb on dislocation pattern formation, we allowed (i) isotropic (ii) biased (iii) only glide mobility. Moreover we annihilated dislocations with opposite Burgers vectors close to each other...

Modeling Fermi Level Effects in Atomistic Simulations

In this work, variations in electron potential are incorporated into a Kinetic Lattice Monte Carlo (KLMC) simulator and applied to dopant diffusion in silicon. To account for the effect of dopants, the charge redistribution induced by an external point charge immersed in an electron (hole) sea is solved numerically using the quantum perturbation method. The local carrier concentrations are then...