Large-Scale Atomistic Modeling of Semiconductors and Ceramics; a United States-Israel Binational Science Foundation (BSF) Project
The field of computational atomistic modeling is a research area of considerable importance and interest. In particular, the quantitatively accurate atomistic modeling of solids is no longer a dream, but a rapidly developing discipline with many practical applications. In this project we plan to use various kinds of molecular dynamics and Monte Carlo simulation techniques to explore a range of phenomena associated with semiconductors and ceramics.
The kinds of behavior that will be studied include the interfaces in mixtures of silicon, germanium and carbon, and the processes responsible for generating defects and the subsequent graphitization of diamond; the complexity of these phenomena is such that a detailed atomistic modeling approach is essential. The simulations will be closely coordinated with ongoing experimental studies. Because of the heavy computational requirements and the detailed data analysis involved, the work entails the development of algorithms to support parallel processing together with specialized visualization techniques.