The objective is to introduce large-scale atomistic modeling techniques and motivate its importance for solving problems in modern engineering sciences. We demonstrate how atomistic modeling can be successfully applied to understand how materials fail under extreme loading, emphasizing on the competition between ductile and brittle materials failure. We will demonstrate the techniques in describing failure of a copper nano-crystal.
We offer lectures covering the theoretical and numerical basics associated with failure of materials. After the lectures, students will work on modeling fracture of a copper nano-crystal using atomistic simulation. Participants will learn the basics of atomistic modeling, including setting up the problem, choosing and using interatomic potentials, analysis and visualization of results. We will link our modeling results to continuum mechanics theories of fracture and dislocation plasticity. Animations of the failure processes will be generated. We will discuss limitations and potentials of atomistic modeling of fracture of materials.
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