Investigation of InP and SiGe nanomaterials via molecular dynamics simulations

Nayir, Nadire
In this dissertation, InP and Si/Ge nanomaterials were investigated via classical molec- ular dynamics simulations. Structural and dynamical properties of InP nanorods and nanoparticles were examined under different conditions such as heating, cool- ing, strain etc. In the second part of this dissertation, a ReaxFF reactive force field development has been targeted to provide a more generalized description for the sim- ulation of the crystallization process of amorphous Ge on Si substrate. For this aim, the ReaxFF reactive force developed by Fogarty et al. was re-parametrized for O- interstitial point defect formation in Si/SiO 2 interface. Additionally, the ReaxFF re- active force field initially parametrized by Zheng et al. was re-optimized for O-related point defect and its migration in Ge, and the heat treatment of Ge/GeO 2 interface. To establish the force field reliability, both force fields were subjected to the validation process further based on MD simulations.