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Title: First principles modelling of dislocations in BCC iron
Issue Date: Jun-2012
Publisher: Imperial College London;Materials
Description: 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.;Imperial Users only
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Type Of Material: OTHER
Appears in Collections:Faculty of Engineering

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