Vladimir A. Ivanov | Department of Physics and Astronomy, GMU

Thursday November 8, 4:30 PM | Research 1 Room 301

Atomistic modeling of stress induced grain boundary motion in metals

Grain boundaries (GBs) are important elements of microstructure of crystalline materials. Their most important property is their ability to move. The mobility GBs determines microstructure evolution during annealing treatment, which, in turn, affects physical and mechanical properties of materials. Atomistic computer simulations provide a fundamental insight into atomic mechanisms and dynamics of GB motion.

I will start my talk by discussing geometrical descriptions and atomic structure of boundaries, as well as possible driving forces of GB motion. Next, I will focus on atomistic modeling of GB migration by reviewing the Molecular Dynamics (MD) simulation method.

I will give an overview of recent discovery that applied shear stress causes GB motion which results in shear deformation of the material traversed by the moving boundary. Further, I will report our latest studies on coupled motion in aluminum by MD simulations. The results will be summarized as a general formulation of the geometrical theory of coupled GB motion and implication of this theory will be presented.

Finally, I intend to talk about computation details, including hardware and software aspects of Linux HPC clustering.