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Title: A theoretical study of diamond
Author: Jarvis, M. R.
Awarding Body: University of Cambridge
Current Institution: University of Cambridge
Date of Award: 1999
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This thesis describes the application of total energy pseudopotential calculations to the study of the mechanical deformation of diamond. It begins with a description of the theoretical basis for these calculations. Following this is an outline of the elements required for an implementation of the theory for periodic systems and using a basis set of plane waves. The simulations performed on the deformation of diamond approximate the system of interest to one in which the system is periodically repeated. The importance of this approximation is studied in detail and the errors introduced are found to be small enough to neglect. Next, a study of one of the most unusual aspects of the mechanical deformation of diamond is presented. Diamond polishing and in particular the very strong anisotropy between different polishing directions on the (110) surface is simulated. The experimental evidence regarding diamond polishing is presented and the approximations made in representing the polishing process by the simulations are discussed. Differences in the mechanism of material removal between polishing directions are related to processes of nanogroove formation and are shown to be consistent with the experimental findings. A preliminary study which investigates the resolution limit of Atomic Force Microscopy (AFM) in the contract mode is presented. A central problem in contact mode AFM has been whether or not tips which have a single atom at the apex can support the long range attractive van de Waals force. Two vertical scans of a single atom diamond tip into a diamond (111) surface are presented. These simulations indicate that, in this system, the single atom tip is resistant to force in the vertical direction but that lateral movement results in removal of the apex atom from the tip. The thesis concludes with a brief survey of the central results and a discussion of the likely future developments in the field.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available