PNNL

Abstract

This chapter will describe general computer simulation methods, including ab initio calculations, molecular dynamics and kinetic Monte-Carlo method, and their applications to the calculations of defect configurations in various materials (metals, ceramics and oxides) and the simulations of nanoscale structures due to ion-solid interactions. The multiscale theory, modeling, and simulation techniques (both time scale and space scale) will be emphasized, and the comparisons between computer simulation results and exprimental observations will be made.