This application is for a Marie Curie incoming international fellowship for Dr Partha Biswas to study in the chemistry department at Cambridge University. The research aims to combine ideas from energy landscape theory, especially global optimization, with first principles modelling of structure and properties of complex materials of technological interest, such as amorphous silicon and chalcogenide glasses.
In particular, we propose a novel scheme to combine abinitiomolecular relaxation with global optimisation techniques while enforcing consistency with available experimental constraints. We believe this represents the first attempt to systematise the agreement of atomistic models with experimental data and the appropriate interatomic interaction.
The host group in Cambridge has already applied a number of global optimisation techniques (especially the basin-hopping algorithm) to characterise the potential energy surfaces of a wide range of disordered systems, including polymers, proteins and glass-forming liquids.
These optimisation tools can be effectively combined with first principles simulation to incorporate experimental information. Dr Biswas has recently implemented the latter approach to model amorphous silicon and silica by exploiting experiment al data via reverse Monte Carlo methods.
The proposed project will combine and further develop these ideas by jointly satisfying both theoretical and experimental constraints, and aims to answer some of the fundamental questions concerning the structure and dynamics of technologically important network glasses.
The project will consider a wide range of materials and applications, ranging from computer memory (glassy chalcogenide-silver electrolyte) and digital X-ray radiography to solar photovoltaics (a morphous silicon with hydrogen). The new methodology should be very useful in developing high quality models of oxide and chalcogenide glasses.
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