WIDG Seminar, Vas Fotopoulos, University College London, “Multi-scale modeling of the effects of impurities in polycrystalline metallic systems”

Stress-induced voiding (SIV) is amongst the most commonly reported defects in metallic systems used as interconnects in electronic devices. Apart from the development of novel materials, these degradation effects are crucial for the understanding of the properties of nanocrystals. Hydrogen along with other impurities like O, S and C, play a crucial role in metal embrittlement and can be detrimental to the performance of these devices. In addition, the inclusion of metallic dopants is expected to inhibit the effects of non-metallic impurities. To better understand these phenomena, large-scale simulations are required. In this work, we used first principles quantum mechanical modeling methods (Density Functional Theory-DFT) along with semi-empirical classical potentials and Molecular Dynamics (MD) simulations. By doing so, we were able to model systems ranging from hundreds to millions of atoms. This talk will also discuss the process of generating polycrystalline models using Voronoi tessellation.
Host: Giacomo Scanavini, giacomo.scanavini@yale.edu