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Content archived on 2024-06-12

Density functional theory of electron-ion mixtures - phase transitions in liquid metals

Objective



Research objectives and content
The main objective of the proposed project is developing Density Functional Theory (DFT) based techniques to study phase transitions and related phenomena in inhomogeneous electron-ion mixtures such as liquid metals. The proposed methods extend ideas from classical DFT to coupled electron-ion systems by treating the electrons quantum-mechanically, the ions classically, but both by DFT. The first application will be the melting of simple metals; the main ingredients have already appeared in the literature,and need only to be combined into one general theory. Experience gained with the melting problem will guide applications to other phenomena in inhomogeneous electron-ion liquids such as solid-solid transitions, fluid-fluid and fluid-solid interfacial phenomena etc...; problems that currently can be treated only by a classical DFT constrained by simple effective potentials.
Training content (objective, benefit and expected impact)
The current experience of the applicant has been in classical liquid theory as well as in solid-state-physics. Combining past experience into this one project, together with the unique research environment at Cambridge, will train him in an important area crossing the disciplines of liquid physics, chemistry and materials science.
Links with industry / industrial relevance (22)
No direct collaboration.

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Programme(s)

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Topic(s)

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Call for proposal

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Funding Scheme

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RGI - Research grants (individual fellowships)

Coordinator

University of Cambridge
EU contribution
No data
Address
Lensfield Road
CB2 1EW Cambridge
United Kingdom

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Total cost

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.

No data

Participants (1)

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