Some Applications of Molecular Simulation in Materials Science
Lev D. Gelb, Department of Materials Science and Engineering, University of Texas at Dallas
Our group uses molecular simulations to better understand the behavior and properties of solids, liquids, and other systems. Here we present results from three recent studies, based on simulations at very different scales and "levels" of realism.
In the first study, we use Kinetic Monte Carlo simulations to study the interplay of coupled interfacial and diffusional fluxes during nucleation and growth of a precipitate. Our ultimate goal in this work is to better understand crystallization in glasses and precipitation in complex alloys.
The second study, concerns a simple coarse-grained model of silica aerogels. This model, unlike many previous developments, is fully flexible and can account for bond breaking and creation upon deformation of the gel structure; it can therefore be used to link the microscopic chemistry underlying sol-gel processing with the ultimate structure and mechanical properties of this important class of materials.
In the third study, we use modern Monte Carlo sampling methods in concert with standard electronic structure codes to perform liquid-vapor and liquid-liquid coexistence calculations from "first principles".
This involves substantial methodological development, and will eventually provide phase equilibrium data difficult or impossible to obtain by direct experiment.