Objective
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.
Fields of science (EuroSciVoc)
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
CORDIS classifies projects with EuroSciVoc, a multilingual taxonomy of fields of science, through a semi-automatic process based on NLP techniques. See: The European Science Vocabulary.
- engineering and technology materials engineering amorphous solids amorphous semiconductors
- engineering and technology medical engineering diagnostic imaging x-ray radiography
- natural sciences biological sciences biochemistry biomolecules proteins
- natural sciences chemical sciences polymer sciences
- natural sciences chemical sciences inorganic chemistry metalloids
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Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
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Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Call for proposal
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
FP6-2004-MOBILITY-7
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Funding Scheme
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Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
IIF - Marie Curie actions-Incoming International Fellowships
Coordinator
United Kingdom
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