  Properties of engineering materials are generally influenced by defects such
as point defects (vacancies, interstitials, substitutional defects), line
defects (dislocations), planar defects (grain boundaries, free
surfaces/nanostructures, interfaces, stacking faults) and volume defects
(voids). Classical physics based molecular dynamics and quantum physics based
density functional theory can be useful in designing materials with controlled
defect properties. In this thesis, empirical potential based molecular dynamics
was used to study the surface modification of polymers due to energetic
polyatomic ion, thermodynamics and mechanics of metal-ceramic interfaces and
nanostructures, while density functional theory was used to screen substituents
in optoelectronic materials.
