Atomistic Molecular Dynamics Studies of Grain Boundary Structure and Deformation Response in Metallic Nanostructures

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Virginia Tech


The research reported in this dissertation focuses on the response of grain boundaries in polycrystalline metallic nanostructures to applied strain using molecular dynamics simulations and empirical interatomic force laws. The specific goals of the work include establishing how local grain boundary structure affects deformation behavior through the quantitative estimation of various plasticity mechanisms, such as dislocation emission and grain boundary sliding. The effects of strain rate and temperature on the plastic deformation process were also investigated. To achieve this, molecular dynamics simulations were performed on both thin-film and quasi-2D virtual samples constructed using a Voronoi tessellation technique. The samples were subjected to virtual mechanical testing using uniaxial strain at strain rates ranging from 105s-1 to 109s-1. Seven different interatomic embedded atom method potentials were used in this work. The model potentials describe different metals with fcc or bcc crystal structures. The model was validated against experimental results from studying the tensile deformation of irradiated austenitic stainless steels performed by collaborators at the University of Michigan. The results from the model validation include a novel technique for detecting strain localization through adherence of gold nanoparticles to the surface of an experimental sample prior to deformation. Similar trends with respect to intergranular crack initiation were observed between the model and the experiments.

Simulations of deformation in the virtual samples revealed for the first time that equilibrium grain boundary structures can be non-planar for model potentials representing fcc materials with low stacking fault energy. Non-planar grain boundary features promote dislocation as deformation mechanisms, and hinder grain boundary sliding. This dissertation also reports the effects of temperature and strain rate on deformation behavior and correlates specific deformation mechanisms that originate from grain boundaries with controlling material properties, deformation temperature and strain rate.



grain boundaries, molecular dynamics, nanocrystalline, molecular dynamics simulation, LAMMPS, mechanical response, strain rate, plastic strain, interatomic potentials