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Investigation of InP and SiGe nanomaterials via molecular dynamics simulations
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Date
2018
Author
Nayir, Nadire
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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.
Subject Keywords
Nanoparticles.
,
Molecular dynamics.
,
Nanostructured materials.
URI
http://etd.lib.metu.edu.tr/upload/12622309/index.pdf
https://hdl.handle.net/11511/27732
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Graduate School of Natural and Applied Sciences, Thesis
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N. Nayir, “Investigation of InP and SiGe nanomaterials via molecular dynamics simulations,” Ph.D. - Doctoral Program, Middle East Technical University, 2018.
