Anthony T Paxton

Chair of theory and modelling in condensed matter

Director of Research, Atomistic Simulation Centre

On Sabbatical: Oct 2008 - Sept 2009

Atomistic Simulation Centre

+44 (0) 28 90 975328 +44 (0) 28 90 975359

• 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

  • Time-dependent tight binding+U: application to photoionic molecules (with Matthias Meister, Alin Elena, Robin Cortes-Huerto , Tchavdar Todorov and AP de Silva, Chemistry)
  • Self consistent tight binding models for oxides (with Mike Finnis and Nicole Benedek)
  • A tight binding model for water! (with Jorge Kohanoff)
  • Atomistic studies of dislocation-interface interactions in lamellar Ti-Al (with Dimitar Pashov, Ivo Katzarov and Mike Finnis)
  • Magnetic tight binding theory (with Mike Finnis)

• Recent Projects

  • Grain boundary embrittlement in Cu and Fe (With Sasha Lozovoi)
  • Surface reconstructions in strontium titanate (with Leandro Liborio, Karen Johnston and Martin Castell, Oxford)
  • Investigation of the "dead layer" effect in perovskite dielectrics (with Leandro Liborio, Simone Selenu, Mike Finnis and Marty Gregg)
  • Electronic effects of embrittlement in Cu and Fe (With Mike Finnis and Rainer Schweinfest)
  • Solvation of amino acids (with Jason Harper, Sydney NSW)
  • Electronic structure of perovskites (with Karen Johnston)
  • Investigation of slip in trenched and refilled silicon on insulator (with Andy Nevin (Analog Devices Belfast), Alison McMullan, Denis O'Mahoney (NMRC Cork), Marty Gregg)
  • The use of XANES and ELNES for the characterisation of stabilised zirconia. (With Mike Finnis and Ali Alavi; Alan Craven and David McComb, University of Glasgow)
  • Transition metal overlayers on rutile titanium dioxide (with Lê Thiên-Nga)
  • Structure of metal grain boundaries and dissimilar metal interfaces
  • Theoretical Strength of Metals

• Planned Projects

  • The ferrite to austenite phase transition in iron (with Christian Elsaesser)
  • Tight binding models of transition metal carbonitrides(with Christian Elsaesser)
  • Hydrogen embrittlement (with Sasha Lozovoi and Christian Elsaesser)
  • Mechanism in dilute magnetic semiconductors (with Mark van Schilfgaarde and Sasha Lozovoi)

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MSc course in Materials Science

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