Molecular-dynamics study of mechanical deformation in nano-crystalline aluminum

We report on molecular-dynamics (MD) simulations of tensile loading of nano-crystalline Al modeled by an embedded-atom method (EAM) potential. Usage of two different sample preparation methods of the nano-crystalline material allows us to compare mechanical properties for different sample qualities. A Voronoi-constructed polycrystal exhibits nearly no pores and has different mechanical properties compared to a material that is sintered under pressure and temperature from spherical nanoparticles, resulting in a lower-density sample. We found an inverse Hall-Petch relation for the flow stress for grain sizes smaller than 10 nm. Intergranular fracture was observed for the larger Al grain sizes, but not for nano-crystalline Cu.

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