Mechanical Properties of Materials for Fusion Power Plants
Combined Modelling and Experimental Project
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Mechanical Properties of Materials for Fusion Power PlantsCombined Modelling and Experimental Project |
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Location: University of Edinburgh, School of Physics
Post type: Research student. Funding may be available to support a postdoctoral researcher on this project; further particulars will appear here if so. Contact Graeme Ackland for informal enquiries.
Duration: 3 years, starting October 2004
Area: Development and application of bond-order potentials to bcc metals and alloys
Supervisor: Graeme Ackland
This modelling project is part of a large multi-scale modelling consortium, full details of which can be found here, in parallel with an experimental programme. The research student at Edinburgh will work particularly closely with the teams at Queen's University Belfast, Oxford and UKAEA Culham on development of potentials. Throughout the project, potentials developed will be passed forward for use in molecular dynamics simulations.
This project will perform first-principles calculations in supercells of 128 or more atoms for V, W, Fe and Fe-Cr binary alloys. Candidate interstitial configurations will be calculated, including mixed-dumbbells in the binary system. In addition, we will calculate the Kanzaki forces (the forces necessary to create the same displacements in a defect-free system). These can be used to calculate the formation volume of each defect, and will also be useful data in the fitting procedure. Fitting and testing simple EAM or FS models in the first instance will establish a set of potentials for the initial large scale atomistic simulations. Models which reproduce the atomic configurations containing an interstitial, as well as the Kanzaki forces, will provide a good basis for simulation of all kinds of radiation damage.
These simplest fitted models will be useful in the early stages of the project for scoping the problem and suggesting qualitative mechanisms. Later stages of the project will focus on more sophisticated potentials, based on the idea of bond-order potentials, in order to deal with the non-central bond-angle dependent forces.
For informal discussion of the project contact Graeme Ackland.
For application procedure contact Graeme Ackland.