807 Strategy on Computational Technology of Atomistic Thin Film Designing

Abstract

In the present study, we introduce a strategy on computational technology of atomistic thin film designing which has been proceeding in collaboration project between Osaka University and Matsushita Electronic Industrial Co., Ltd. This project consists of three categories. Firstly, we explain a material screening method using ab initio calculations, taking the evaluation for oxide/polymer thin film interface as an example. Secondary, as a multi scale simulation for the thin film growth, we are developing a hybridized atomistic modeling method combined with molecular dynamics (MD) and kinetic Monte Carlo (KMC), which have quite different time scales. Finally, we intend to evaluate the structural reliability of interface using first principle calculations.