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EPSRC Reference: GR/S85856/01
Title: A first-principles theory of electrons in disordered systems with short-range order
Principal Investigator: Staunton, Professor JB
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Department: Physics
Organisation: University of Warwick
Scheme: Standard Research (Pre-FEC)
Starts: 01 October 2004 Ends: 30 September 2007 Value (£): 134,899
EPSRC Research Topic Classifications:
Condensed Matter Physics Materials Characterisation
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
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Summary on Grant Application Form
All real materials are disordered. A key component of modelling many materials' phenomena concerns the motion of electrons through a disordered array of atoms. For example, in an alloy, each site of a perfect crystal lattice has the probability of being occupied by one of several types of constituent atomic nuclei. The long time scale associated with atomic diffusion means that the extent of short-range or long-range order amongst these atomic arrangements depends on how the material is prepared as well as the ambient conditions. These, in turn, can be used to tailor the physical properties of the material. In metallic magnets at finite temperatures, it is the disorder of magnetic moments extending over regions of a few atoms that determines the magnetic properties.Ultimately such order-disorder phenomena in solids are driven by the energetics of their electrons. Whilst simple models frequently suffice to give an account of particular phenomena, like phase transitions, in general a description in terms of the electronic structure is unavoidable. This is particularly so when the symmetry of the lattice is broken by defects such as surfaces because then each geometry demands a new model and the parameters defining the model proliferate. Disorder, which breaks the periodicity of the crystal, has a profound effect upon its electronic structure. Typically there is order over small length scales, namely Short Range Order (SRO). This can vary dramatically with the type of defect. To date the only way of dealing with this problem which successfully combines treatment of disorder with an ab-initio quantum mechanical description of electrons neglects the SRO. Balazs Gyorffy (Bristol University) and Julie Staunton (Warwick University) have recently invented and proved the feasibility of a new method which addresses this shortcoming. This proposed research aims to develop this approach and show how it can become a powerful tool for designing materials and understanding their properties. Three problems from alloy and magnetism of broad scientific and technological interest have been chosen to demonstrate this.
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Organisation Website: http://www.warwick.ac.uk