<i>Ab initio</i> investigation of Pb-based solder replacements

Alloys have been the focus of a large amount of research across different disciplines due to the ability to manipulate inherent properties of different materials. Due to the tunable nature of these materials, industrial needs can be more readily met with materials that are designed towards a specific purpose, as opposed to bulk materials that may not fit a unique need. One specific area that can be satisfied through the alloy process is the removal of industrial components that are harmful to humans, or their environment, with alloys that are equally effective. In this work, we have used density functional theory (DFT) and Ab Initio Molecular Dynamics (AIMD) to model materials at temperatures below and above their melting points. From these simulations, we are able to calculate the temperature dependence of the mechanical properties of materials which increases the quantitative understanding of the physical nature of ductility and how these properties can be captured on short time scales using first principles techniques.