|
|
Anthony T Paxton
Chair of theory and modelling in condensed matter
Address
Room 0G 005 (South Lanyon: though the door behind me and turn left)
Atomistic Simulation Centre
Department of Physics and Astronomy
School of Mathematics and Physics
Queen's University Belfast
University Road
Belfast BT7 1NN
Northern Ireland
Tel: +44 (0) 28 9097 5328
Fax: +44 (0) 28 9097 3110
Email:
Primary Interests
- Theoretical physical metallurgy
- Crystal defects
- Quantum mechanical calculations of defect energetics and
structure
- Density functional theory and the tight binding approximation to electronic
and atomic structure
- Electronic structure of oxide materials
- Tight binding + U
Current Projects
- Multiscale modelling of hydrogen transport and embrittlement of steel MultiHy
- Real time simulation of transport and current driven dynamics in nanoscale devices. With
,
,
and
- Tight binding simulations of water and aqueous chemical reactions at metal supported ceramic catalysts.
CASTECH (with
,
and
)
- Tight binding models of transition metal carbonitrides
With
- Hydrogen embrittlement
With
- Self consistent tight binding models for oxides
With and
- A tight binding model for water!
With
- Atomistic studies of dislocation-interface interactions in lamellar Ti-Al
With ,
and
- Magnetic tight binding theory
With
Recent Projects
- Time-dependent tight binding + U: application to photoionic
molecules
With Matthias Meister, Alin Elena, Robin Cortes-Huerto,
and
(Chemistry, QUB)
- Grain boundary embrittlement in Cu and Fe
With
- Surface reconstructions in strontium titanate
With Leandro Liborio, Karen Johnston and
,
- Investigation of the "dead layer" effect in perovskite dielectrics
With Leandro Liborio, Simone Selenu,
and
- Electronic effects of embrittlement in Cu and Fe
With and
Rainer Schweinfest
- Solvation of amino acids
With , Sydney NSW
- Electronic structure of perovskites
With Karen Johnston
Planned Projects
- The ferrite to austenite phase transition in iron
With
- Mechanism in dilute magnetic semiconductors
With and
|
|
