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Title: First principles modelling of dislocations in BCC iron
Author: Soin, Preetma Kaur
ISNI:       0000 0004 2743 6576
Awarding Body: Imperial College London
Current Institution: Imperial College London
Date of Award: 2012
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This work centers around employing magnetic tight binding to study defects in body centred cubic iron, a material of potentially great importance as a structural component in hydrogen fusion power plants. An existing d-band tight binding model was extended to include charge. The first task was to develop a working scheme for calculating spins and charges self consistently. This was achieved using an extended form of the Harris-Foulkes functional and implemented with a generalisation of the Newton-Raphson minimisation procedure. Having established such a scheme it was tested on bulk structures, point defects and straight dislocations. The motion of dislocations and the opposition to this was also considered though calculation of Peierls barriers.
Supervisor: Horsfield, Andrew ; Sutton, Adrian Sponsor: Engineering and Physical Sciences Research Council ; Culham Centre for Fusion Energy
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral