<i>Ab initio</i> investigation of solid-solid interfaces

Because a material can be engineered to satisfy a particular need through alloying, there are other properties of that material that may not be fully understood, or may be ignored entirely. While these materials may standalone as an excellent solution to a particular problem, when they interact with other materials it may drastically alter their effectiveness. In this work, we have used density functional theory (DFT) and Ab Initio Molecular Dynamics (AIMD) to investigate solder-substrate interfaces. This method is being developed to provide fundamental understanding of the atomic-scale interactions occurring at the solder joints and the impact that they have on the strength and stability of the interface. Using first principles to explore these larger systems we hope to provide a level of insight into the nature of soldering, the formation of intermetallic compounds, and an enhanced resolution of forces at the interface that would help to optimize industrial needs while also exploring the limits of system sizes that can be investigated using these methods.