Molecular Dynamics Simulation Of Thermal Processes For Selected Nano-Structures

The core premise of this thesis is the adoption of molecular dynamics (MD) in simulating and measuring three different nanoscale systems. namely (i) epitaxial graphene growth on 6H-SiC (0001) surface induced by simulated annealing, (ii) free-standing silicene subjected to extensive thermal heating,...

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Main Author:	Min, Tjun Kit
Format:	Thesis
Language:	English
Published:	2018
Subjects:	QC Physics
Online Access:	http://eprints.usm.my/48314/1/MIN%20TJUN%20KIT_hj.pdf
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spelling	my-usm-ep.483142021-02-16T06:44:49Z Molecular Dynamics Simulation Of Thermal Processes For Selected Nano-Structures 2018-09 Min, Tjun Kit QC Physics QC170-197 Atomic physics Constitution and properties of matter Including molecular physics, relativity, quantum theory, and solid state physics The core premise of this thesis is the adoption of molecular dynamics (MD) in simulating and measuring three different nanoscale systems. namely (i) epitaxial graphene growth on 6H-SiC (0001) surface induced by simulated annealing, (ii) free-standing silicene subjected to extensive thermal heating, and (iii) wurtzite ZnO slab which is subjected to simulated annealing. Epitaxial growth of graphene on the (0001) surface of 6H-SiC substrate is simulated via molecular dynamics using LAMMPS code. A specially designed protocol to reconstruct the surface via a simulated annealing procedure, is prescribed to simulate the epitaxial graphene formation on the substrate surface. Two empirical potentials, the Tersoff potential and the TEA potential are used in the MD simulations to investigate and compare the growth mechanisms resulted. Results obtained from MD simulated in this thesis show that TEA potential is more accurately in describing the growth process of graphene formation, in which the result is generally more physical and realistic. Graphene is shown in the MD simulation using TEA potential to be accurate at an annealing temperature of 2018-09 Thesis http://eprints.usm.my/48314/ http://eprints.usm.my/48314/1/MIN%20TJUN%20KIT_hj.pdf application/pdf en public masters Universiti Sains Malaysia Pusat Pengajian Sains Fizik
institution	Universiti Sains Malaysia
collection	USM Institutional Repository
language	English
topic	QC Physics QC Physics
spellingShingle	QC Physics QC Physics Min, Tjun Kit Molecular Dynamics Simulation Of Thermal Processes For Selected Nano-Structures
description	The core premise of this thesis is the adoption of molecular dynamics (MD) in simulating and measuring three different nanoscale systems. namely (i) epitaxial graphene growth on 6H-SiC (0001) surface induced by simulated annealing, (ii) free-standing silicene subjected to extensive thermal heating, and (iii) wurtzite ZnO slab which is subjected to simulated annealing. Epitaxial growth of graphene on the (0001) surface of 6H-SiC substrate is simulated via molecular dynamics using LAMMPS code. A specially designed protocol to reconstruct the surface via a simulated annealing procedure, is prescribed to simulate the epitaxial graphene formation on the substrate surface. Two empirical potentials, the Tersoff potential and the TEA potential are used in the MD simulations to investigate and compare the growth mechanisms resulted. Results obtained from MD simulated in this thesis show that TEA potential is more accurately in describing the growth process of graphene formation, in which the result is generally more physical and realistic. Graphene is shown in the MD simulation using TEA potential to be accurate at an annealing temperature of
format	Thesis
qualification_level	Master's degree
author	Min, Tjun Kit
author_facet	Min, Tjun Kit
author_sort	Min, Tjun Kit
title	Molecular Dynamics Simulation Of Thermal Processes For Selected Nano-Structures
title_short	Molecular Dynamics Simulation Of Thermal Processes For Selected Nano-Structures
title_full	Molecular Dynamics Simulation Of Thermal Processes For Selected Nano-Structures
title_fullStr	Molecular Dynamics Simulation Of Thermal Processes For Selected Nano-Structures
title_full_unstemmed	Molecular Dynamics Simulation Of Thermal Processes For Selected Nano-Structures
title_sort	molecular dynamics simulation of thermal processes for selected nano-structures
granting_institution	Universiti Sains Malaysia
granting_department	Pusat Pengajian Sains Fizik
publishDate	2018
url	http://eprints.usm.my/48314/1/MIN%20TJUN%20KIT_hj.pdf
_version_	1747821916026044416

Molecular Dynamics Simulation Of Thermal Processes For Selected Nano-Structures

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