Computer Simulations of Electromigration Based on a Molecular Dynamics Approach

Most research on electromigration has centered around macroscopic simulations of electromigration where a value for the diffusion coefficient was assumed to be spatially uniform throughout the material. The research in this thesis goes a step further and, through microscopic molecular dynamics computer simulations, calculates and updates the atomic drift velocity and atomic position as a function of time to analyze how various defects within the conductor affect these quantities. The simulations are carried out with defects in the form of dislocation half-planes placed in different locations within the simulation space. The atomic drift velocity and position changes derived from these simulations can then be used to carry out further research involving both microscopic as well as macroscopic computer simulations. In addition, the simulations proposed in this thesis can be extended to include other materials in different environments by changing the parameters. All simulations presented here are bound by 2-D simulation spaces containing only a few atoms in order to determine if a molecular dynamics simulation approach is appropriate for simulating electromigration.