Computational Investigation of the Mechanical Properties of Alloys

The nature of alloying is to combine other elements with a metal in order to make a unique material that possesses desired properties that are lacking in the separate constituents. However, with these novel materials there are new and exciting physical implications that need to be studied in order to collectively understand the alloy process; which is also crucial for their use in industrial applications. We have used DFT to calculate the mechanical properties of several bulk materials to gain a quantitative understanding of the nature of ductility. Specifically, using the VASP code, we have been able to calculate the elastic tensor of different materials, which allows for the calculation of elastic properties: including the bulk, shear, and Young’s moduli, Poisson’s ratio, and the Pugh ratio. We have applied this process to previously unstudied alloy materials with the goal of offering a further insight into the nature of ductility and a means to quantify it. Through Bader charge analysis, and calculation of the density of states, we have also worked to understand the significance of ductility as it relates to bonding. We anticipate that the proposed technique will help guide experimentalists in the development of ductile materials, in the interest of replacing Pb based solders.