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.
Citation Formats
N. Nayir, “Investigation of InP and SiGe nanomaterials via molecular dynamics simulations,” Ph.D. - Doctoral Program, Middle East Technical University, 2018.