Objective
Transition metal chalcogenides form a promising class of electrode materials for high energy densitylithium rechargeable batteries. The performance of a battery is characterised by a high equilibrium voltage difference and a reversibility of performance. Design of electrode materials requires microscopic understanding of the stable sites and diffusion pathways which is difficult to obtain experimentally. Therefore first principle simulations have a key role to play in characterising and identifying prospective electrode materials. Intercalation is determined by a complex interplay between structural, electronic and spin degrees of freedom. We propose to investigate in detail the factors governing lithium intercalation in transition metal chalcogenidesusing advanced density functional techniques. The structural, phase behaviour of and charge transfer in transition metal chalcogenides upon lithium insertion will be determined. Quantification of charge transfer can greatly facilitate modelling of these systems. The applicant will become familiar with advanced quantum mechanical simulation techniques based on density functional theory. She will learn to apply new hybrid density functional to systems of interest. The applicant will use the insights in advanced classical modelling techniques which allow variation of charge in the constituent ions. The host institution will profit from the applicant's skills in the area of large scale simulation techniques her knowledge of electrode materials, in particular lithium intercalation compounds.
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.
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Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
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Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Funding Scheme
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.
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.
Coordinator
SW7 2AZ LONDON
United Kingdom
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.