First principles modeling of mechanical properties of binary alloys containing Ga, Sn, and In for soldering applications.

Using density functional theory, the elastic properties of various binary Ga, Sn, and In-based alloys have been calculated to determine their viability as potential replacements for toxic Pb-based solders. Computed quantities such as the bulk, shear, and Young'smoduli were used to evaluate the mechanical behavior of the studied materials. The Pugh ratioand Poisson's ratiowere utilized to quantify the ductility of the alloys.

Modified Born method for modeling melting temperature usingmolecular dynamics.

The prediction of a material's melting point through computational methods is a very difficult problem due to system size requirements, computational efficiency and accuracy within current models. In this work, we have used a newly developed metric to analyze the trends within the elastic tensor elements as a function of temperature to determine the melting point of Au, Na, Ni, SiOand Ti within ±20 K. This work uses our previously developed method of calculating the elastic constants at finite temperatures, as well as leveraging those calculations into a modified Born method for predicting melting point.

Simulating dielectric spectra: A demonstration of the direct electric field method and a new model for the nonlinear dielectric response.

We demonstrate a method to compute the dielectric spectra of fluids in molecular dynamics (MD) by directly applying electric fields to the simulation. We obtain spectra from MD simulations with low magnitude electric fields (≈0.01 V/Å) in agreement with spectra from the fluctuation-dissipation method for water and acetonitrile.

investigation of the temperature-dependent elastic properties of Bi, Te and Cu.

Using density functional theory andmolecular dynamics, we have investigated the elastic properties of Bi, Te and Cu as a function of temperature. We compare calculated quantities which can be used to determine the effectiveness of our proposed method, such as the bulk (), shear (), and Young's () moduli. We also computed Poisson's ratio () and the Pugh ratio () for each of these materials at different temperatures to investigate changes in ductility.