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Title: Atomistic simulations of titanium carbide
Author: Harris, R.
Awarding Body: University of Cambridge
Current Institution: University of Cambridge
Date of Award: 1998
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This thesis comprises three related studies of titanium carbide, a refractory material, using atomistic simulations based on the Tight Binding model of cohesion. The first study is a detailed critique of a recently published Tight Binding parameterisation for titanium carbide. In addition to correcting a large number of issues in the original source, the optimisation and suitability of the model were also investigated. In the second study, the same Tight Binding model was applied to the determination of the order structure of TiC0.5. Owing to a peculiarity of this structure, its unique determination has not been possible using conventional (powder diffraction) techniques. Thus, at least two symmetries have been assigned to TiC0.5 based on experimental work; the results of this thesis allow a distinction to be made on the basis of quantum mechanical calculations. The third and final study is concerned with the deformation processes of TiC2 which displays certain properties that distinguish it from other materials with the same (NaCl) structure. On the basis of a number of simulations, a model for the deformation behaviour is introduced. This model is used to explain the preferred slip system at low temperatures, the origin of the brittle to ductile transition, the expected dislocation dissociation reactions and the origin of the observed change in apparent activation energy of shear stress.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral
EThOS ID:  DOI: Not available