Thin Films and Nanostructures of Hard Materials: Progress Made and Current Challenges In the Computational Modeling of Their Processing and Function

In this presentation, we discuss the progress that has been made, as well as the current challenges, in the computational modeling of thin-film and nanostructured forms of hard materials, such as metals and semiconductors, which are used broadly in engineering applications including microelectronics and nanofabrication. Multiscale and hierarchical modeling approaches are outlined based on first-principles density functional theory calculations, large-scale molecular-dynamics simulations, coarse-grained Monte Carlo methods, computational continuum mechanical techniques, and nonlinear analysis of dynamical systems. The problem areas presented include semiconductor surface chemistry and transport, stress- and plasma-induced structural transitions, mechanical behavior of small-volume structures, and morphological response to the combined action of multiple external fields.